# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.855324625968933*${_u_distance} variable latticeconst_converted equal 2.855324625968933*1 lattice bcc ${latticeconst_converted} lattice bcc 2.85532462596893 Lattice spacing in x,y,z = 2.85532 2.85532 2.85532 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.5532 28.5532 28.5532) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000310898 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_BonnyCastinBullens_2013_FeW__MO_737567242631_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 23279.1153807964 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23279.1153807964/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23279.1153807964/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23279.1153807964/(1*1*${_u_distance}) variable V0_metal equal 23279.1153807964/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23279.1153807964*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23279.1153807964 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8169.1229 -8169.1229 -8244.8702 -8244.8702 293.15 293.15 23279.115 23279.115 3475.5083 3475.5083 1000 -8088.8378 -8088.8378 -8158.8942 -8158.8942 271.12556 271.12556 23368.502 23368.502 -274.06234 -274.06234 Loop time of 25.6283 on 1 procs for 1000 steps with 2000 atoms Performance: 3.371 ns/day, 7.119 hours/ns, 39.019 timesteps/s 23.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.092 | 25.092 | 25.092 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12664 | 0.12664 | 0.12664 | 0.0 | 0.49 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.00 Modify | 0.39574 | 0.39574 | 0.39574 | 0.0 | 1.54 Other | | 0.01361 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8088.8378 -8088.8378 -8158.8942 -8158.8942 271.12556 271.12556 23368.502 23368.502 -274.06234 -274.06234 2000 -8088.8251 -8088.8251 -8165.6812 -8165.6812 297.44088 297.44088 23342.715 23342.715 1184.1923 1184.1923 Loop time of 26.5253 on 1 procs for 1000 steps with 2000 atoms Performance: 3.257 ns/day, 7.368 hours/ns, 37.700 timesteps/s 23.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.152 | 26.152 | 26.152 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065074 | 0.065074 | 0.065074 | 0.0 | 0.25 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.2351 | 0.2351 | 0.2351 | 0.0 | 0.89 Other | | 0.07329 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5427 ave 5427 max 5427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278348 ave 278348 max 278348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278348 Ave neighs/atom = 139.174 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8088.8251 -8088.8251 -8165.6812 -8165.6812 297.44088 297.44088 23342.715 23342.715 1184.1923 1184.1923 3000 -8089.553 -8089.553 -8160.0956 -8160.0956 273.00716 273.00716 23303.777 23303.777 4220.5657 4220.5657 Loop time of 27.3535 on 1 procs for 1000 steps with 2000 atoms Performance: 3.159 ns/day, 7.598 hours/ns, 36.558 timesteps/s 23.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.715 | 26.715 | 26.715 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22708 | 0.22708 | 0.22708 | 0.0 | 0.83 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3682 | 0.3682 | 0.3682 | 0.0 | 1.35 Other | | 0.04336 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277520 ave 277520 max 277520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277520 Ave neighs/atom = 138.76 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8089.553 -8089.553 -8160.0956 -8160.0956 273.00716 273.00716 23303.777 23303.777 4220.5657 4220.5657 4000 -8088.0254 -8088.0254 -8162.2384 -8162.2384 287.21199 287.21199 23344.263 23344.263 1535.5695 1535.5695 Loop time of 24.5557 on 1 procs for 1000 steps with 2000 atoms Performance: 3.519 ns/day, 6.821 hours/ns, 40.724 timesteps/s 24.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.021 | 24.021 | 24.021 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15546 | 0.15546 | 0.15546 | 0.0 | 0.63 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.30546 | 0.30546 | 0.30546 | 0.0 | 1.24 Other | | 0.07349 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278504 ave 278504 max 278504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278504 Ave neighs/atom = 139.252 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8088.0254 -8088.0254 -8162.2384 -8162.2384 287.21199 287.21199 23344.263 23344.263 1535.5695 1535.5695 5000 -8090.2563 -8090.2563 -8165.944 -8165.944 292.9189 292.9189 23332.996 23332.996 2288.5283 2288.5283 Loop time of 25.8484 on 1 procs for 1000 steps with 2000 atoms Performance: 3.343 ns/day, 7.180 hours/ns, 38.687 timesteps/s 23.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.112 | 25.112 | 25.112 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11605 | 0.11605 | 0.11605 | 0.0 | 0.45 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.53679 | 0.53679 | 0.53679 | 0.0 | 2.08 Other | | 0.08316 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277748 ave 277748 max 277748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277748 Ave neighs/atom = 138.874 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 296.13599608667, Press = -394.721406539111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8090.2563 -8090.2563 -8165.944 -8165.944 292.9189 292.9189 23332.996 23332.996 2288.5283 2288.5283 6000 -8087.7508 -8087.7508 -8163.288 -8163.288 292.33684 292.33684 23320.94 23320.94 3053.8466 3053.8466 Loop time of 24.8667 on 1 procs for 1000 steps with 2000 atoms Performance: 3.475 ns/day, 6.907 hours/ns, 40.214 timesteps/s 24.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.508 | 24.508 | 24.508 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066164 | 0.066164 | 0.066164 | 0.0 | 0.27 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.21952 | 0.21952 | 0.21952 | 0.0 | 0.88 Other | | 0.07316 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277294 ave 277294 max 277294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277294 Ave neighs/atom = 138.647 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.263601117435, Press = -32.5585354749681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8087.7508 -8087.7508 -8163.288 -8163.288 292.33684 292.33684 23320.94 23320.94 3053.8466 3053.8466 7000 -8090.931 -8090.931 -8169.2673 -8169.2673 303.16957 303.16957 23345.309 23345.309 1339.4667 1339.4667 Loop time of 24.5553 on 1 procs for 1000 steps with 2000 atoms Performance: 3.519 ns/day, 6.821 hours/ns, 40.724 timesteps/s 24.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.974 | 23.974 | 23.974 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036494 | 0.036494 | 0.036494 | 0.0 | 0.15 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.50087 | 0.50087 | 0.50087 | 0.0 | 2.04 Other | | 0.04349 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278410 ave 278410 max 278410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278410 Ave neighs/atom = 139.205 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.697870025523, Press = -21.4606759452508 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8090.931 -8090.931 -8169.2673 -8169.2673 303.16957 303.16957 23345.309 23345.309 1339.4667 1339.4667 8000 -8089.4156 -8089.4156 -8165.8645 -8165.8645 295.86507 295.86507 23339.978 23339.978 1437.1501 1437.1501 Loop time of 25.1731 on 1 procs for 1000 steps with 2000 atoms Performance: 3.432 ns/day, 6.993 hours/ns, 39.725 timesteps/s 25.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.58 | 24.58 | 24.58 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096972 | 0.096972 | 0.096972 | 0.0 | 0.39 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.45205 | 0.45205 | 0.45205 | 0.0 | 1.80 Other | | 0.04381 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276960 ave 276960 max 276960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276960 Ave neighs/atom = 138.48 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.058322176682, Press = -18.6855010443028 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8089.4156 -8089.4156 -8165.8645 -8165.8645 295.86507 295.86507 23339.978 23339.978 1437.1501 1437.1501 9000 -8089.5839 -8089.5839 -8162.9502 -8162.9502 283.93519 283.93519 23324.671 23324.671 2906.2158 2906.2158 Loop time of 24.132 on 1 procs for 1000 steps with 2000 atoms Performance: 3.580 ns/day, 6.703 hours/ns, 41.439 timesteps/s 25.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.464 | 23.464 | 23.464 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20522 | 0.20522 | 0.20522 | 0.0 | 0.85 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.35987 | 0.35987 | 0.35987 | 0.0 | 1.49 Other | | 0.1033 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277756 ave 277756 max 277756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277756 Ave neighs/atom = 138.878 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.572033547481, Press = -18.1962612374921 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8089.5839 -8089.5839 -8162.9502 -8162.9502 283.93519 283.93519 23324.671 23324.671 2906.2158 2906.2158 10000 -8088.3842 -8088.3842 -8164.007 -8164.007 292.66802 292.66802 23338.146 23338.146 2382.8346 2382.8346 Loop time of 23.3441 on 1 procs for 1000 steps with 2000 atoms Performance: 3.701 ns/day, 6.484 hours/ns, 42.837 timesteps/s 26.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.615 | 22.615 | 22.615 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085498 | 0.085498 | 0.085498 | 0.0 | 0.37 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.57018 | 0.57018 | 0.57018 | 0.0 | 2.44 Other | | 0.07309 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277600 ave 277600 max 277600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277600 Ave neighs/atom = 138.8 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.992599511654, Press = -14.692300278265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8088.3842 -8088.3842 -8164.007 -8164.007 292.66802 292.66802 23338.146 23338.146 2382.8346 2382.8346 11000 -8089.1685 -8089.1685 -8164.1948 -8164.1948 290.35966 290.35966 23352.2 23352.2 812.09419 812.09419 Loop time of 23.5164 on 1 procs for 1000 steps with 2000 atoms Performance: 3.674 ns/day, 6.532 hours/ns, 42.524 timesteps/s 26.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.754 | 22.754 | 22.754 | 0.0 | 96.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21641 | 0.21641 | 0.21641 | 0.0 | 0.92 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.50192 | 0.50192 | 0.50192 | 0.0 | 2.13 Other | | 0.04401 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277650 ave 277650 max 277650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277650 Ave neighs/atom = 138.825 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.116829745364, Press = -13.6219828456071 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8089.1685 -8089.1685 -8164.1948 -8164.1948 290.35966 290.35966 23352.2 23352.2 812.09419 812.09419 12000 -8091.1935 -8091.1935 -8168.6246 -8168.6246 299.66636 299.66636 23354.448 23354.448 706.23302 706.23302 Loop time of 25.9965 on 1 procs for 1000 steps with 2000 atoms Performance: 3.324 ns/day, 7.221 hours/ns, 38.467 timesteps/s 24.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.48 | 25.48 | 25.48 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12873 | 0.12873 | 0.12873 | 0.0 | 0.50 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37358 | 0.37358 | 0.37358 | 0.0 | 1.44 Other | | 0.01454 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277758 ave 277758 max 277758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277758 Ave neighs/atom = 138.879 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.328903796366, Press = -10.7381827193499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8091.1935 -8091.1935 -8168.6246 -8168.6246 299.66636 299.66636 23354.448 23354.448 706.23302 706.23302 13000 -8087.1114 -8087.1114 -8161.2078 -8161.2078 286.76053 286.76053 23365.885 23365.885 441.05854 441.05854 Loop time of 25.3587 on 1 procs for 1000 steps with 2000 atoms Performance: 3.407 ns/day, 7.044 hours/ns, 39.434 timesteps/s 24.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.578 | 24.578 | 24.578 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16609 | 0.16609 | 0.16609 | 0.0 | 0.65 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.51953 | 0.51953 | 0.51953 | 0.0 | 2.05 Other | | 0.09545 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276822 ave 276822 max 276822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276822 Ave neighs/atom = 138.411 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.219976956757, Press = -8.15502869283913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8087.1114 -8087.1114 -8161.2078 -8161.2078 286.76053 286.76053 23365.885 23365.885 441.05854 441.05854 14000 -8089.0028 -8089.0028 -8165.2087 -8165.2087 294.92491 294.92491 23358.092 23358.092 566.00638 566.00638 Loop time of 25.0191 on 1 procs for 1000 steps with 2000 atoms Performance: 3.453 ns/day, 6.950 hours/ns, 39.969 timesteps/s 24.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.178 | 24.178 | 24.178 | 0.0 | 96.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19707 | 0.19707 | 0.19707 | 0.0 | 0.79 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.60069 | 0.60069 | 0.60069 | 0.0 | 2.40 Other | | 0.04329 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277870 ave 277870 max 277870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277870 Ave neighs/atom = 138.935 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.286130114508, Press = -10.2939493189227 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8089.0028 -8089.0028 -8165.2087 -8165.2087 294.92491 294.92491 23358.092 23358.092 566.00638 566.00638 15000 -8092.2009 -8092.2009 -8166.5507 -8166.5507 287.74141 287.74141 23376.412 23376.412 -789.70542 -789.70542 Loop time of 24.8424 on 1 procs for 1000 steps with 2000 atoms Performance: 3.478 ns/day, 6.901 hours/ns, 40.254 timesteps/s 25.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.037 | 24.037 | 24.037 | 0.0 | 96.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23739 | 0.23739 | 0.23739 | 0.0 | 0.96 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.49235 | 0.49235 | 0.49235 | 0.0 | 1.98 Other | | 0.07524 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277536 ave 277536 max 277536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277536 Ave neighs/atom = 138.768 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.088553493225, Press = -11.8256157141747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8092.2009 -8092.2009 -8166.5507 -8166.5507 287.74141 287.74141 23376.412 23376.412 -789.70542 -789.70542 16000 -8090.8954 -8090.8954 -8163.688 -8163.688 281.71498 281.71498 23395.695 23395.695 -2004.9697 -2004.9697 Loop time of 25.327 on 1 procs for 1000 steps with 2000 atoms Performance: 3.411 ns/day, 7.035 hours/ns, 39.484 timesteps/s 23.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.749 | 24.749 | 24.749 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15515 | 0.15515 | 0.15515 | 0.0 | 0.61 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.34936 | 0.34936 | 0.34936 | 0.0 | 1.38 Other | | 0.07307 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276934 ave 276934 max 276934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276934 Ave neighs/atom = 138.467 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.173221963079, Press = -7.48986009761761 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8090.8954 -8090.8954 -8163.688 -8163.688 281.71498 281.71498 23395.695 23395.695 -2004.9697 -2004.9697 17000 -8087.4951 -8087.4951 -8164.7815 -8164.7815 299.10636 299.10636 23390.211 23390.211 -1758.2157 -1758.2157 Loop time of 24.6747 on 1 procs for 1000 steps with 2000 atoms Performance: 3.502 ns/day, 6.854 hours/ns, 40.527 timesteps/s 25.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.141 | 24.141 | 24.141 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12701 | 0.12701 | 0.12701 | 0.0 | 0.51 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.33329 | 0.33329 | 0.33329 | 0.0 | 1.35 Other | | 0.07377 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277012 ave 277012 max 277012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277012 Ave neighs/atom = 138.506 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.145022750887, Press = -1.62475545293334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8087.4951 -8087.4951 -8164.7815 -8164.7815 299.10636 299.10636 23390.211 23390.211 -1758.2157 -1758.2157 18000 -8086.8717 -8086.8717 -8163.7917 -8163.7917 297.68825 297.68825 23356.595 23356.595 1021.0819 1021.0819 Loop time of 23.7172 on 1 procs for 1000 steps with 2000 atoms Performance: 3.643 ns/day, 6.588 hours/ns, 42.164 timesteps/s 25.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.269 | 23.269 | 23.269 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096 | 0.096 | 0.096 | 0.0 | 0.40 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.30913 | 0.30913 | 0.30913 | 0.0 | 1.30 Other | | 0.0431 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277110 ave 277110 max 277110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277110 Ave neighs/atom = 138.555 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.264353779212, Press = -2.3532050765221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8086.8717 -8086.8717 -8163.7917 -8163.7917 297.68825 297.68825 23356.595 23356.595 1021.0819 1021.0819 19000 -8086.7572 -8086.7572 -8163.845 -8163.845 298.33755 298.33755 23353.835 23353.835 1406.166 1406.166 Loop time of 23.4358 on 1 procs for 1000 steps with 2000 atoms Performance: 3.687 ns/day, 6.510 hours/ns, 42.670 timesteps/s 26.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.962 | 22.962 | 22.962 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14558 | 0.14558 | 0.14558 | 0.0 | 0.62 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28071 | 0.28071 | 0.28071 | 0.0 | 1.20 Other | | 0.047 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277484 ave 277484 max 277484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277484 Ave neighs/atom = 138.742 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.299482857865, Press = -1.18906997468703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8086.7572 -8086.7572 -8163.845 -8163.845 298.33755 298.33755 23353.835 23353.835 1406.166 1406.166 20000 -8088.576 -8088.576 -8164.444 -8164.444 293.61714 293.61714 23326.057 23326.057 2488.1363 2488.1363 Loop time of 25.0863 on 1 procs for 1000 steps with 2000 atoms Performance: 3.444 ns/day, 6.968 hours/ns, 39.862 timesteps/s 24.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.308 | 24.308 | 24.308 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095355 | 0.095355 | 0.095355 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.57971 | 0.57971 | 0.57971 | 0.0 | 2.31 Other | | 0.1032 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277428 ave 277428 max 277428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277428 Ave neighs/atom = 138.714 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.563721770288, Press = -3.2312174279984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8088.576 -8088.576 -8164.444 -8164.444 293.61714 293.61714 23326.057 23326.057 2488.1363 2488.1363 21000 -8088.0044 -8088.0044 -8165.52 -8165.52 299.9934 299.9934 23331.935 23331.935 2208.8507 2208.8507 Loop time of 25.8729 on 1 procs for 1000 steps with 2000 atoms Performance: 3.339 ns/day, 7.187 hours/ns, 38.650 timesteps/s 24.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.309 | 25.309 | 25.309 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10635 | 0.10635 | 0.10635 | 0.0 | 0.41 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.41341 | 0.41341 | 0.41341 | 0.0 | 1.60 Other | | 0.04399 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277860 ave 277860 max 277860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277860 Ave neighs/atom = 138.93 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.546648420823, Press = -7.06230506982068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8088.0044 -8088.0044 -8165.52 -8165.52 299.9934 299.9934 23331.935 23331.935 2208.8507 2208.8507 22000 -8090.8115 -8090.8115 -8165.284 -8165.284 288.21594 288.21594 23373.929 23373.929 -693.19687 -693.19687 Loop time of 24.5765 on 1 procs for 1000 steps with 2000 atoms Performance: 3.516 ns/day, 6.827 hours/ns, 40.689 timesteps/s 24.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.015 | 24.015 | 24.015 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21659 | 0.21659 | 0.21659 | 0.0 | 0.88 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24138 | 0.24138 | 0.24138 | 0.0 | 0.98 Other | | 0.1036 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277732 ave 277732 max 277732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277732 Ave neighs/atom = 138.866 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.54807941889, Press = -5.8889738010224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8090.8115 -8090.8115 -8165.284 -8165.284 288.21594 288.21594 23373.929 23373.929 -693.19687 -693.19687 23000 -8092.4626 -8092.4626 -8166.9997 -8166.9997 288.46647 288.46647 23382.608 23382.608 -1572.6704 -1572.6704 Loop time of 23.9127 on 1 procs for 1000 steps with 2000 atoms Performance: 3.613 ns/day, 6.642 hours/ns, 41.819 timesteps/s 25.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.273 | 23.273 | 23.273 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1254 | 0.1254 | 0.1254 | 0.0 | 0.52 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.4407 | 0.4407 | 0.4407 | 0.0 | 1.84 Other | | 0.07346 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277264 ave 277264 max 277264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277264 Ave neighs/atom = 138.632 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.510179685568, Press = -2.93581252008426 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8092.4626 -8092.4626 -8166.9997 -8166.9997 288.46647 288.46647 23382.608 23382.608 -1572.6704 -1572.6704 24000 -8089.0183 -8089.0183 -8163.9055 -8163.9055 289.82121 289.82121 23374.564 23374.564 -327.33293 -327.33293 Loop time of 22.2489 on 1 procs for 1000 steps with 2000 atoms Performance: 3.883 ns/day, 6.180 hours/ns, 44.946 timesteps/s 27.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.831 | 21.831 | 21.831 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19485 | 0.19485 | 0.19485 | 0.0 | 0.88 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21021 | 0.21021 | 0.21021 | 0.0 | 0.94 Other | | 0.01306 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276992 ave 276992 max 276992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276992 Ave neighs/atom = 138.496 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.457576168814, Press = -1.36390985760305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8089.0183 -8089.0183 -8163.9055 -8163.9055 289.82121 289.82121 23374.564 23374.564 -327.33293 -327.33293 25000 -8086.238 -8086.238 -8164.5282 -8164.5282 302.99114 302.99114 23356.624 23356.624 850.18673 850.18673 Loop time of 21.4844 on 1 procs for 1000 steps with 2000 atoms Performance: 4.022 ns/day, 5.968 hours/ns, 46.545 timesteps/s 29.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.945 | 20.945 | 20.945 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16632 | 0.16632 | 0.16632 | 0.0 | 0.77 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.33859 | 0.33859 | 0.33859 | 0.0 | 1.58 Other | | 0.03422 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277292 ave 277292 max 277292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277292 Ave neighs/atom = 138.646 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.461464264722, Press = -0.21592018302153 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8086.238 -8086.238 -8164.5282 -8164.5282 302.99114 302.99114 23356.624 23356.624 850.18673 850.18673 26000 -8091.1426 -8091.1426 -8164.2061 -8164.2061 282.76322 282.76322 23324.984 23324.984 2624.5248 2624.5248 Loop time of 21.1679 on 1 procs for 1000 steps with 2000 atoms Performance: 4.082 ns/day, 5.880 hours/ns, 47.241 timesteps/s 29.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.528 | 20.528 | 20.528 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13663 | 0.13663 | 0.13663 | 0.0 | 0.65 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.46913 | 0.46913 | 0.46913 | 0.0 | 2.22 Other | | 0.0337 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277582 ave 277582 max 277582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277582 Ave neighs/atom = 138.791 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.50992311626, Press = -1.49744751926712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8091.1426 -8091.1426 -8164.2061 -8164.2061 282.76322 282.76322 23324.984 23324.984 2624.5248 2624.5248 27000 -8087.6371 -8087.6371 -8165.0533 -8165.0533 299.60861 299.60861 23321.351 23321.351 3178.5305 3178.5305 Loop time of 19.7241 on 1 procs for 1000 steps with 2000 atoms Performance: 4.380 ns/day, 5.479 hours/ns, 50.699 timesteps/s 30.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.407 | 19.407 | 19.407 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034665 | 0.034665 | 0.034665 | 0.0 | 0.18 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17928 | 0.17928 | 0.17928 | 0.0 | 0.91 Other | | 0.1031 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277832 ave 277832 max 277832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277832 Ave neighs/atom = 138.916 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.527953301382, Press = -4.41247938533645 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8087.6371 -8087.6371 -8165.0533 -8165.0533 299.60861 299.60861 23321.351 23321.351 3178.5305 3178.5305 28000 -8089.0565 -8089.0565 -8166.4914 -8166.4914 299.68098 299.68098 23356.66 23356.66 444.56789 444.56789 Loop time of 20.0877 on 1 procs for 1000 steps with 2000 atoms Performance: 4.301 ns/day, 5.580 hours/ns, 49.782 timesteps/s 29.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.685 | 19.685 | 19.685 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14892 | 0.14892 | 0.14892 | 0.0 | 0.74 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20998 | 0.20998 | 0.20998 | 0.0 | 1.05 Other | | 0.04387 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5466 ave 5466 max 5466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277910 ave 277910 max 277910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277910 Ave neighs/atom = 138.955 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.44589201817, Press = -4.29282563921023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8089.0565 -8089.0565 -8166.4914 -8166.4914 299.68098 299.68098 23356.66 23356.66 444.56789 444.56789 29000 -8089.0365 -8089.0365 -8164.8933 -8164.8933 293.57356 293.57356 23370.219 23370.219 -116.71796 -116.71796 Loop time of 19.6278 on 1 procs for 1000 steps with 2000 atoms Performance: 4.402 ns/day, 5.452 hours/ns, 50.948 timesteps/s 31.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.085 | 19.085 | 19.085 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11695 | 0.11695 | 0.11695 | 0.0 | 0.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.37169 | 0.37169 | 0.37169 | 0.0 | 1.89 Other | | 0.05374 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277194 ave 277194 max 277194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277194 Ave neighs/atom = 138.597 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.418100380947, Press = -2.95090311942793 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8089.0365 -8089.0365 -8164.8933 -8164.8933 293.57356 293.57356 23370.219 23370.219 -116.71796 -116.71796 30000 -8089.401 -8089.401 -8164.603 -8164.603 291.03941 291.03941 23371.275 23371.275 -526.94479 -526.94479 Loop time of 20.9985 on 1 procs for 1000 steps with 2000 atoms Performance: 4.115 ns/day, 5.833 hours/ns, 47.622 timesteps/s 30.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.572 | 20.572 | 20.572 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076216 | 0.076216 | 0.076216 | 0.0 | 0.36 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.33695 | 0.33695 | 0.33695 | 0.0 | 1.60 Other | | 0.01367 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277476 ave 277476 max 277476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277476 Ave neighs/atom = 138.738 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.324459210693, Press = -1.51618592196056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8089.401 -8089.401 -8164.603 -8164.603 291.03941 291.03941 23371.275 23371.275 -526.94479 -526.94479 31000 -8091.078 -8091.078 -8166.7751 -8166.7751 292.95552 292.95552 23382.29 23382.29 -1525.7211 -1525.7211 Loop time of 20.5516 on 1 procs for 1000 steps with 2000 atoms Performance: 4.204 ns/day, 5.709 hours/ns, 48.658 timesteps/s 30.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.872 | 19.872 | 19.872 | 0.0 | 96.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1501 | 0.1501 | 0.1501 | 0.0 | 0.73 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.42443 | 0.42443 | 0.42443 | 0.0 | 2.07 Other | | 0.1052 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277352 ave 277352 max 277352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277352 Ave neighs/atom = 138.676 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.365183818998, Press = -0.895968113574789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8091.078 -8091.078 -8166.7751 -8166.7751 292.95552 292.95552 23382.29 23382.29 -1525.7211 -1525.7211 32000 -8086.5909 -8086.5909 -8162.817 -8162.817 295.0029 295.0029 23380.476 23380.476 -772.32956 -772.32956 Loop time of 20.0928 on 1 procs for 1000 steps with 2000 atoms Performance: 4.300 ns/day, 5.581 hours/ns, 49.769 timesteps/s 30.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.563 | 19.563 | 19.563 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076094 | 0.076094 | 0.076094 | 0.0 | 0.38 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.36045 | 0.36045 | 0.36045 | 0.0 | 1.79 Other | | 0.09339 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277002 ave 277002 max 277002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277002 Ave neighs/atom = 138.501 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.459984709865, Press = 1.69141583764528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8086.5909 -8086.5909 -8162.817 -8162.817 295.0029 295.0029 23380.476 23380.476 -772.32956 -772.32956 33000 -8089.4449 -8089.4449 -8165.3889 -8165.3889 293.91104 293.91104 23345.545 23345.545 1278.2703 1278.2703 Loop time of 19.1788 on 1 procs for 1000 steps with 2000 atoms Performance: 4.505 ns/day, 5.327 hours/ns, 52.141 timesteps/s 31.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.731 | 18.731 | 18.731 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15539 | 0.15539 | 0.15539 | 0.0 | 0.81 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25933 | 0.25933 | 0.25933 | 0.0 | 1.35 Other | | 0.03327 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277470 ave 277470 max 277470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277470 Ave neighs/atom = 138.735 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.489074236306, Press = 1.25772963558608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8089.4449 -8089.4449 -8165.3889 -8165.3889 293.91104 293.91104 23345.545 23345.545 1278.2703 1278.2703 34000 -8087.2949 -8087.2949 -8162.7831 -8162.7831 292.14729 292.14729 23333.968 23333.968 2553.92 2553.92 Loop time of 19.7633 on 1 procs for 1000 steps with 2000 atoms Performance: 4.372 ns/day, 5.490 hours/ns, 50.599 timesteps/s 30.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.38 | 19.38 | 19.38 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055083 | 0.055083 | 0.055083 | 0.0 | 0.28 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.31555 | 0.31555 | 0.31555 | 0.0 | 1.60 Other | | 0.01295 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277374 ave 277374 max 277374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277374 Ave neighs/atom = 138.687 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.45828396183, Press = -0.231082715842496 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8087.2949 -8087.2949 -8162.7831 -8162.7831 292.14729 292.14729 23333.968 23333.968 2553.92 2553.92 35000 -8092.5753 -8092.5753 -8166.6276 -8166.6276 286.58984 286.58984 23333.73 23333.73 1865.1853 1865.1853 Loop time of 19.1276 on 1 procs for 1000 steps with 2000 atoms Performance: 4.517 ns/day, 5.313 hours/ns, 52.280 timesteps/s 31.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.84 | 18.84 | 18.84 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070366 | 0.070366 | 0.070366 | 0.0 | 0.37 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.20415 | 0.20415 | 0.20415 | 0.0 | 1.07 Other | | 0.01301 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277882 ave 277882 max 277882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277882 Ave neighs/atom = 138.941 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.420469678057, Press = -1.29039652934083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8092.5753 -8092.5753 -8166.6276 -8166.6276 286.58984 286.58984 23333.73 23333.73 1865.1853 1865.1853 36000 -8088.0813 -8088.0813 -8163.0207 -8163.0207 290.02295 290.02295 23350.545 23350.545 984.3618 984.3618 Loop time of 19.722 on 1 procs for 1000 steps with 2000 atoms Performance: 4.381 ns/day, 5.478 hours/ns, 50.705 timesteps/s 30.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.283 | 19.283 | 19.283 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05611 | 0.05611 | 0.05611 | 0.0 | 0.28 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.36991 | 0.36991 | 0.36991 | 0.0 | 1.88 Other | | 0.01309 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277574 ave 277574 max 277574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277574 Ave neighs/atom = 138.787 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.398874341946, Press = -1.69686997455408 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8088.0813 -8088.0813 -8163.0207 -8163.0207 290.02295 290.02295 23350.545 23350.545 984.3618 984.3618 37000 -8091.4698 -8091.4698 -8165.2446 -8165.2446 285.51607 285.51607 23357.414 23357.414 711.24978 711.24978 Loop time of 18.5724 on 1 procs for 1000 steps with 2000 atoms Performance: 4.652 ns/day, 5.159 hours/ns, 53.843 timesteps/s 32.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.104 | 18.104 | 18.104 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21545 | 0.21545 | 0.21545 | 0.0 | 1.16 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23953 | 0.23953 | 0.23953 | 0.0 | 1.29 Other | | 0.01341 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277784 ave 277784 max 277784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277784 Ave neighs/atom = 138.892 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.344918999021, Press = -1.36860693953193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8091.4698 -8091.4698 -8165.2446 -8165.2446 285.51607 285.51607 23357.414 23357.414 711.24978 711.24978 38000 -8091.3181 -8091.3181 -8165.1843 -8165.1843 285.86946 285.86946 23361.102 23361.102 142.32986 142.32986 Loop time of 19.3655 on 1 procs for 1000 steps with 2000 atoms Performance: 4.462 ns/day, 5.379 hours/ns, 51.638 timesteps/s 31.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.967 | 18.967 | 18.967 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064995 | 0.064995 | 0.064995 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29027 | 0.29027 | 0.29027 | 0.0 | 1.50 Other | | 0.04324 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277376 ave 277376 max 277376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277376 Ave neighs/atom = 138.688 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.384786554096, Press = -1.4711733055164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8091.3181 -8091.3181 -8165.1843 -8165.1843 285.86946 285.86946 23361.102 23361.102 142.32986 142.32986 39000 -8086.2675 -8086.2675 -8165.5878 -8165.5878 306.97781 306.97781 23369.071 23369.071 -284.52337 -284.52337 Loop time of 18.0595 on 1 procs for 1000 steps with 2000 atoms Performance: 4.784 ns/day, 5.017 hours/ns, 55.373 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.741 | 17.741 | 17.741 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09543 | 0.09543 | 0.09543 | 0.0 | 0.53 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21007 | 0.21007 | 0.21007 | 0.0 | 1.16 Other | | 0.01334 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277688 ave 277688 max 277688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277688 Ave neighs/atom = 138.844 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.42742617586, Press = -1.71640875388203 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8086.2675 -8086.2675 -8165.5878 -8165.5878 306.97781 306.97781 23369.071 23369.071 -284.52337 -284.52337 40000 -8088.6989 -8088.6989 -8165.293 -8165.293 296.42702 296.42702 23360.592 23360.592 599.67756 599.67756 Loop time of 18.0479 on 1 procs for 1000 steps with 2000 atoms Performance: 4.787 ns/day, 5.013 hours/ns, 55.408 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.568 | 17.568 | 17.568 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1357 | 0.1357 | 0.1357 | 0.0 | 0.75 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.27026 | 0.27026 | 0.27026 | 0.0 | 1.50 Other | | 0.07348 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277304 ave 277304 max 277304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277304 Ave neighs/atom = 138.652 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.446492475725, Press = -2.2297766700117 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8088.6989 -8088.6989 -8165.293 -8165.293 296.42702 296.42702 23360.592 23360.592 599.67756 599.67756 41000 -8090.5073 -8090.5073 -8165.9392 -8165.9392 291.92913 291.92913 23384.449 23384.449 -1333.7854 -1333.7854 Loop time of 18.1808 on 1 procs for 1000 steps with 2000 atoms Performance: 4.752 ns/day, 5.050 hours/ns, 55.003 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.762 | 17.762 | 17.762 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1349 | 0.1349 | 0.1349 | 0.0 | 0.74 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.23054 | 0.23054 | 0.23054 | 0.0 | 1.27 Other | | 0.05328 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277492 ave 277492 max 277492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277492 Ave neighs/atom = 138.746 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.472073544683, Press = -3.08552631460859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8090.5073 -8090.5073 -8165.9392 -8165.9392 291.92913 291.92913 23384.449 23384.449 -1333.7854 -1333.7854 42000 -8085.609 -8085.609 -8163.3743 -8163.3743 300.95984 300.95984 23406.127 23406.127 -2459.0985 -2459.0985 Loop time of 18.1437 on 1 procs for 1000 steps with 2000 atoms Performance: 4.762 ns/day, 5.040 hours/ns, 55.116 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.924 | 17.924 | 17.924 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055959 | 0.055959 | 0.055959 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15024 | 0.15024 | 0.15024 | 0.0 | 0.83 Other | | 0.013 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277092 ave 277092 max 277092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277092 Ave neighs/atom = 138.546 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.52879476819, Press = -1.38376801590333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8085.609 -8085.609 -8163.3743 -8163.3743 300.95984 300.95984 23406.127 23406.127 -2459.0985 -2459.0985 43000 -8088.0197 -8088.0197 -8163.3144 -8163.3144 291.39844 291.39844 23407.081 23407.081 -2890.2008 -2890.2008 Loop time of 20.7588 on 1 procs for 1000 steps with 2000 atoms Performance: 4.162 ns/day, 5.766 hours/ns, 48.172 timesteps/s 29.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.391 | 20.391 | 20.391 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12456 | 0.12456 | 0.12456 | 0.0 | 0.60 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21019 | 0.21019 | 0.21019 | 0.0 | 1.01 Other | | 0.03308 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276908 ave 276908 max 276908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276908 Ave neighs/atom = 138.454 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.525680347324, Press = 0.659966134872854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8088.0197 -8088.0197 -8163.3144 -8163.3144 291.39844 291.39844 23407.081 23407.081 -2890.2008 -2890.2008 44000 -8092.559 -8092.559 -8167.0082 -8167.0082 288.1262 288.1262 23354.708 23354.708 511.1921 511.1921 Loop time of 19.2912 on 1 procs for 1000 steps with 2000 atoms Performance: 4.479 ns/day, 5.359 hours/ns, 51.837 timesteps/s 31.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.939 | 18.939 | 18.939 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096144 | 0.096144 | 0.096144 | 0.0 | 0.50 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.24312 | 0.24312 | 0.24312 | 0.0 | 1.26 Other | | 0.0133 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277092 ave 277092 max 277092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277092 Ave neighs/atom = 138.546 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.505395455681, Press = -0.0406621035251815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8092.559 -8092.559 -8167.0082 -8167.0082 288.1262 288.1262 23354.708 23354.708 511.1921 511.1921 45000 -8087.931 -8087.931 -8164.1667 -8164.1667 295.03996 295.03996 23334.268 23334.268 1927.7976 1927.7976 Loop time of 20.0416 on 1 procs for 1000 steps with 2000 atoms Performance: 4.311 ns/day, 5.567 hours/ns, 49.896 timesteps/s 30.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.469 | 19.469 | 19.469 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075639 | 0.075639 | 0.075639 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.42391 | 0.42391 | 0.42391 | 0.0 | 2.12 Other | | 0.07334 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277306 ave 277306 max 277306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277306 Ave neighs/atom = 138.653 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.466641526889, Press = -0.385991219481378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8087.931 -8087.931 -8164.1667 -8164.1667 295.03996 295.03996 23334.268 23334.268 1927.7976 1927.7976 46000 -8089.9845 -8089.9845 -8166.8418 -8166.8418 297.4458 297.4458 23338.561 23338.561 1563.3694 1563.3694 Loop time of 19.9727 on 1 procs for 1000 steps with 2000 atoms Performance: 4.326 ns/day, 5.548 hours/ns, 50.068 timesteps/s 30.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.514 | 19.514 | 19.514 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15703 | 0.15703 | 0.15703 | 0.0 | 0.79 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.26844 | 0.26844 | 0.26844 | 0.0 | 1.34 Other | | 0.0328 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277868 ave 277868 max 277868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277868 Ave neighs/atom = 138.934 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.444883697552, Press = -1.05896368650606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8089.9845 -8089.9845 -8166.8418 -8166.8418 297.4458 297.4458 23338.561 23338.561 1563.3694 1563.3694 47000 -8087.7896 -8087.7896 -8164.0116 -8164.0116 294.98701 294.98701 23333.539 23333.539 2174.4967 2174.4967 Loop time of 18.4458 on 1 procs for 1000 steps with 2000 atoms Performance: 4.684 ns/day, 5.124 hours/ns, 54.213 timesteps/s 32.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.937 | 17.937 | 17.937 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11516 | 0.11516 | 0.11516 | 0.0 | 0.62 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.32972 | 0.32972 | 0.32972 | 0.0 | 1.79 Other | | 0.06342 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277452 ave 277452 max 277452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277452 Ave neighs/atom = 138.726 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.455612014184, Press = -1.02667939227223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8087.7896 -8087.7896 -8164.0116 -8164.0116 294.98701 294.98701 23333.539 23333.539 2174.4967 2174.4967 48000 -8089.0783 -8089.0783 -8164.7128 -8164.7128 292.71303 292.71303 23325.381 23325.381 2952.2567 2952.2567 Loop time of 18.6136 on 1 procs for 1000 steps with 2000 atoms Performance: 4.642 ns/day, 5.170 hours/ns, 53.724 timesteps/s 32.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.083 | 18.083 | 18.083 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13526 | 0.13526 | 0.13526 | 0.0 | 0.73 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34214 | 0.34214 | 0.34214 | 0.0 | 1.84 Other | | 0.05298 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277864 ave 277864 max 277864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277864 Ave neighs/atom = 138.932 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.43305652101, Press = -2.87990038405611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8089.0783 -8089.0783 -8164.7128 -8164.7128 292.71303 292.71303 23325.381 23325.381 2952.2567 2952.2567 49000 -8088.9347 -8088.9347 -8165.3335 -8165.3335 295.67102 295.67102 23363.431 23363.431 185.83047 185.83047 Loop time of 18.336 on 1 procs for 1000 steps with 2000 atoms Performance: 4.712 ns/day, 5.093 hours/ns, 54.538 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.709 | 17.709 | 17.709 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15546 | 0.15546 | 0.15546 | 0.0 | 0.85 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.41836 | 0.41836 | 0.41836 | 0.0 | 2.28 Other | | 0.05333 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277754 ave 277754 max 277754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277754 Ave neighs/atom = 138.877 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.510446309945, Press = -1.64755661188646 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8088.9347 -8088.9347 -8165.3335 -8165.3335 295.67102 295.67102 23363.431 23363.431 185.83047 185.83047 50000 -8089.3556 -8089.3556 -8165.3391 -8165.3391 294.06372 294.06372 23374.32 23374.32 -977.37984 -977.37984 Loop time of 19.8654 on 1 procs for 1000 steps with 2000 atoms Performance: 4.349 ns/day, 5.518 hours/ns, 50.339 timesteps/s 30.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.394 | 19.394 | 19.394 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098426 | 0.098426 | 0.098426 | 0.0 | 0.50 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.3398 | 0.3398 | 0.3398 | 0.0 | 1.71 Other | | 0.03317 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277330 ave 277330 max 277330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277330 Ave neighs/atom = 138.665 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.504588365941, Press = -1.19962469492809 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8089.3556 -8089.3556 -8165.3391 -8165.3391 294.06372 294.06372 23374.32 23374.32 -977.37984 -977.37984 51000 -8088.7001 -8088.7001 -8163.6825 -8163.6825 290.18978 290.18978 23369.542 23369.542 -496.07267 -496.07267 Loop time of 22.4968 on 1 procs for 1000 steps with 2000 atoms Performance: 3.841 ns/day, 6.249 hours/ns, 44.451 timesteps/s 27.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.075 | 22.075 | 22.075 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066375 | 0.066375 | 0.066375 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.34212 | 0.34212 | 0.34212 | 0.0 | 1.52 Other | | 0.01343 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277454 ave 277454 max 277454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277454 Ave neighs/atom = 138.727 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.52677536007, Press = -0.996622376947603 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8088.7001 -8088.7001 -8163.6825 -8163.6825 290.18978 290.18978 23369.542 23369.542 -496.07267 -496.07267 52000 -8090.9106 -8090.9106 -8164.9766 -8164.9766 286.64322 286.64322 23370.599 23370.599 -633.10874 -633.10874 Loop time of 21.9869 on 1 procs for 1000 steps with 2000 atoms Performance: 3.930 ns/day, 6.107 hours/ns, 45.482 timesteps/s 28.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.416 | 21.416 | 21.416 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23906 | 0.23906 | 0.23906 | 0.0 | 1.09 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.29722 | 0.29722 | 0.29722 | 0.0 | 1.35 Other | | 0.03418 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277706 ave 277706 max 277706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277706 Ave neighs/atom = 138.853 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.535164511255, Press = -0.693513190909116 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8090.9106 -8090.9106 -8164.9766 -8164.9766 286.64322 286.64322 23370.599 23370.599 -633.10874 -633.10874 53000 -8086.6586 -8086.6586 -8161.936 -8161.936 291.33146 291.33146 23388.836 23388.836 -1158.5417 -1158.5417 Loop time of 20.9355 on 1 procs for 1000 steps with 2000 atoms Performance: 4.127 ns/day, 5.815 hours/ns, 47.766 timesteps/s 29.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.492 | 20.492 | 20.492 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036341 | 0.036341 | 0.036341 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39322 | 0.39322 | 0.39322 | 0.0 | 1.88 Other | | 0.01346 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277308 ave 277308 max 277308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277308 Ave neighs/atom = 138.654 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.537604984182, Press = -0.29353751670041 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8086.6586 -8086.6586 -8161.936 -8161.936 291.33146 291.33146 23388.836 23388.836 -1158.5417 -1158.5417 54000 -8091.1081 -8091.1081 -8165.7981 -8165.7981 289.05822 289.05822 23349.356 23349.356 1028.952 1028.952 Loop time of 21.5181 on 1 procs for 1000 steps with 2000 atoms Performance: 4.015 ns/day, 5.977 hours/ns, 46.473 timesteps/s 29.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.853 | 20.853 | 20.853 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17916 | 0.17916 | 0.17916 | 0.0 | 0.83 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.43122 | 0.43122 | 0.43122 | 0.0 | 2.00 Other | | 0.05495 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277566 ave 277566 max 277566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277566 Ave neighs/atom = 138.783 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.560590504662, Press = 0.634054383860837 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8091.1081 -8091.1081 -8165.7981 -8165.7981 289.05822 289.05822 23349.356 23349.356 1028.952 1028.952 55000 -8086.8718 -8086.8718 -8164.2437 -8164.2437 299.43722 299.43722 23329.745 23329.745 2500.3596 2500.3596 Loop time of 22.7918 on 1 procs for 1000 steps with 2000 atoms Performance: 3.791 ns/day, 6.331 hours/ns, 43.875 timesteps/s 27.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.285 | 22.285 | 22.285 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11687 | 0.11687 | 0.11687 | 0.0 | 0.51 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.34618 | 0.34618 | 0.34618 | 0.0 | 1.52 Other | | 0.0437 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277570 ave 277570 max 277570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277570 Ave neighs/atom = 138.785 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.554018531629, Press = 0.262914502750441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8086.8718 -8086.8718 -8164.2437 -8164.2437 299.43722 299.43722 23329.745 23329.745 2500.3596 2500.3596 56000 -8088.4162 -8088.4162 -8164.4534 -8164.4534 294.27174 294.27174 23338.632 23338.632 1764.049 1764.049 Loop time of 21.7264 on 1 procs for 1000 steps with 2000 atoms Performance: 3.977 ns/day, 6.035 hours/ns, 46.027 timesteps/s 28.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.229 | 21.229 | 21.229 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16591 | 0.16591 | 0.16591 | 0.0 | 0.76 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.00 Modify | 0.2474 | 0.2474 | 0.2474 | 0.0 | 1.14 Other | | 0.08358 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277844 ave 277844 max 277844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277844 Ave neighs/atom = 138.922 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.526916673968, Press = -0.726048401745178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8088.4162 -8088.4162 -8164.4534 -8164.4534 294.27174 294.27174 23338.632 23338.632 1764.049 1764.049 57000 -8089.3732 -8089.3732 -8164.51 -8164.51 290.78708 290.78708 23351.467 23351.467 955.34823 955.34823 Loop time of 21.1923 on 1 procs for 1000 steps with 2000 atoms Performance: 4.077 ns/day, 5.887 hours/ns, 47.187 timesteps/s 28.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.713 | 20.713 | 20.713 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12548 | 0.12548 | 0.12548 | 0.0 | 0.59 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.34063 | 0.34063 | 0.34063 | 0.0 | 1.61 Other | | 0.01336 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277998 ave 277998 max 277998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277998 Ave neighs/atom = 138.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.491248919422, Press = -1.38577784272809 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8089.3732 -8089.3732 -8164.51 -8164.51 290.78708 290.78708 23351.467 23351.467 955.34823 955.34823 58000 -8087.0522 -8087.0522 -8164.1366 -8164.1366 298.32492 298.32492 23356.785 23356.785 611.95518 611.95518 Loop time of 20.5715 on 1 procs for 1000 steps with 2000 atoms Performance: 4.200 ns/day, 5.714 hours/ns, 48.611 timesteps/s 29.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.107 | 20.107 | 20.107 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16046 | 0.16046 | 0.16046 | 0.0 | 0.78 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.27091 | 0.27091 | 0.27091 | 0.0 | 1.32 Other | | 0.0331 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277560 ave 277560 max 277560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277560 Ave neighs/atom = 138.78 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.494394302791, Press = -1.46800558806136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8087.0522 -8087.0522 -8164.1366 -8164.1366 298.32492 298.32492 23356.785 23356.785 611.95518 611.95518 59000 -8085.1659 -8085.1659 -8161.9275 -8161.9275 297.07537 297.07537 23373.936 23373.936 -318.22724 -318.22724 Loop time of 18.852 on 1 procs for 1000 steps with 2000 atoms Performance: 4.583 ns/day, 5.237 hours/ns, 53.045 timesteps/s 31.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.344 | 18.344 | 18.344 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11488 | 0.11488 | 0.11488 | 0.0 | 0.61 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32937 | 0.32937 | 0.32937 | 0.0 | 1.75 Other | | 0.06331 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277544 ave 277544 max 277544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277544 Ave neighs/atom = 138.772 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.505102918042, Press = -1.40106849470146 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8085.1659 -8085.1659 -8161.9275 -8161.9275 297.07537 297.07537 23373.936 23373.936 -318.22724 -318.22724 60000 -8090.039 -8090.039 -8164.8755 -8164.8755 289.62507 289.62507 23397.129 23397.129 -2365.5743 -2365.5743 Loop time of 20.0687 on 1 procs for 1000 steps with 2000 atoms Performance: 4.305 ns/day, 5.575 hours/ns, 49.829 timesteps/s 30.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.517 | 19.517 | 19.517 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085265 | 0.085265 | 0.085265 | 0.0 | 0.42 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.3906 | 0.3906 | 0.3906 | 0.0 | 1.95 Other | | 0.07608 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277656 ave 277656 max 277656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277656 Ave neighs/atom = 138.828 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.553304504479, Press = -1.5379966597459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8090.039 -8090.039 -8164.8755 -8164.8755 289.62507 289.62507 23397.129 23397.129 -2365.5743 -2365.5743 61000 -8085.4511 -8085.4511 -8161.7522 -8161.7522 295.29302 295.29302 23415.418 23415.418 -3169.2355 -3169.2355 Loop time of 19.0398 on 1 procs for 1000 steps with 2000 atoms Performance: 4.538 ns/day, 5.289 hours/ns, 52.522 timesteps/s 31.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.611 | 18.611 | 18.611 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074824 | 0.074824 | 0.074824 | 0.0 | 0.39 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.27033 | 0.27033 | 0.27033 | 0.0 | 1.42 Other | | 0.08322 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276896 ave 276896 max 276896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276896 Ave neighs/atom = 138.448 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.600621626461, Press = -0.686978459210593 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8085.4511 -8085.4511 -8161.7522 -8161.7522 295.29302 295.29302 23415.418 23415.418 -3169.2355 -3169.2355 62000 -8087.9087 -8087.9087 -8164.0481 -8164.0481 294.66742 294.66742 23404.396 23404.396 -2584.178 -2584.178 Loop time of 18.8666 on 1 procs for 1000 steps with 2000 atoms Performance: 4.580 ns/day, 5.241 hours/ns, 53.004 timesteps/s 32.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.264 | 18.264 | 18.264 | 0.0 | 96.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055453 | 0.055453 | 0.055453 | 0.0 | 0.29 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.51379 | 0.51379 | 0.51379 | 0.0 | 2.72 Other | | 0.03331 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277006 ave 277006 max 277006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277006 Ave neighs/atom = 138.503 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.607324618257, Press = 0.239986753767744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8087.9087 -8087.9087 -8164.0481 -8164.0481 294.66742 294.66742 23404.396 23404.396 -2584.178 -2584.178 63000 -8092.6023 -8092.6023 -8167.7141 -8167.7141 290.69026 290.69026 23371.514 23371.514 -916.47169 -916.47169 Loop time of 18.3784 on 1 procs for 1000 steps with 2000 atoms Performance: 4.701 ns/day, 5.105 hours/ns, 54.412 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.939 | 17.939 | 17.939 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094967 | 0.094967 | 0.094967 | 0.0 | 0.52 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.31082 | 0.31082 | 0.31082 | 0.0 | 1.69 Other | | 0.03333 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277012 ave 277012 max 277012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277012 Ave neighs/atom = 138.506 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.590457540197, Press = -0.0365732656931017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8092.6023 -8092.6023 -8167.7141 -8167.7141 290.69026 290.69026 23371.514 23371.514 -916.47169 -916.47169 64000 -8087.5504 -8087.5504 -8165.6114 -8165.6114 302.10445 302.10445 23353.187 23353.187 695.34593 695.34593 Loop time of 18.7314 on 1 procs for 1000 steps with 2000 atoms Performance: 4.613 ns/day, 5.203 hours/ns, 53.386 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.249 | 18.249 | 18.249 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095381 | 0.095381 | 0.095381 | 0.0 | 0.51 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.35328 | 0.35328 | 0.35328 | 0.0 | 1.89 Other | | 0.03385 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432 ave 5432 max 5432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277264 ave 277264 max 277264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277264 Ave neighs/atom = 138.632 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.568904456297, Press = -0.592741132147153 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8087.5504 -8087.5504 -8165.6114 -8165.6114 302.10445 302.10445 23353.187 23353.187 695.34593 695.34593 65000 -8091.3598 -8091.3598 -8165.9457 -8165.9457 288.65522 288.65522 23356.624 23356.624 542.62749 542.62749 Loop time of 18.1448 on 1 procs for 1000 steps with 2000 atoms Performance: 4.762 ns/day, 5.040 hours/ns, 55.112 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.462 | 17.462 | 17.462 | 0.0 | 96.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17548 | 0.17548 | 0.17548 | 0.0 | 0.97 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.43382 | 0.43382 | 0.43382 | 0.0 | 2.39 Other | | 0.07362 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277430 ave 277430 max 277430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277430 Ave neighs/atom = 138.715 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.545448407826, Press = -0.775282479406213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8091.3598 -8091.3598 -8165.9457 -8165.9457 288.65522 288.65522 23356.624 23356.624 542.62749 542.62749 66000 -8087.3497 -8087.3497 -8163.4771 -8163.4771 294.62099 294.62099 23391.681 23391.681 -1394.4484 -1394.4484 Loop time of 18.2706 on 1 procs for 1000 steps with 2000 atoms Performance: 4.729 ns/day, 5.075 hours/ns, 54.733 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.81 | 17.81 | 17.81 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17556 | 0.17556 | 0.17556 | 0.0 | 0.96 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25125 | 0.25125 | 0.25125 | 0.0 | 1.38 Other | | 0.03342 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277412 ave 277412 max 277412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277412 Ave neighs/atom = 138.706 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.520604659223, Press = -1.26303206810501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8087.3497 -8087.3497 -8163.4771 -8163.4771 294.62099 294.62099 23391.681 23391.681 -1394.4484 -1394.4484 67000 -8090.4535 -8090.4535 -8164.0592 -8164.0592 284.86146 284.86146 23401.785 23401.785 -2374.378 -2374.378 Loop time of 18.1713 on 1 procs for 1000 steps with 2000 atoms Performance: 4.755 ns/day, 5.048 hours/ns, 55.032 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.811 | 17.811 | 17.811 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055797 | 0.055797 | 0.055797 | 0.0 | 0.31 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25067 | 0.25067 | 0.25067 | 0.0 | 1.38 Other | | 0.05335 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277184 ave 277184 max 277184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277184 Ave neighs/atom = 138.592 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.520919436124, Press = -1.02563595505293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8090.4535 -8090.4535 -8164.0592 -8164.0592 284.86146 284.86146 23401.785 23401.785 -2374.378 -2374.378 68000 -8090.4278 -8090.4278 -8166.8544 -8166.8544 295.77898 295.77898 23399.685 23399.685 -2466.6462 -2466.6462 Loop time of 16.97 on 1 procs for 1000 steps with 2000 atoms Performance: 5.091 ns/day, 4.714 hours/ns, 58.927 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.571 | 16.571 | 16.571 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075011 | 0.075011 | 0.075011 | 0.0 | 0.44 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27053 | 0.27053 | 0.27053 | 0.0 | 1.59 Other | | 0.05306 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276990 ave 276990 max 276990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276990 Ave neighs/atom = 138.495 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.548329406522, Press = -0.606664752381601 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8090.4278 -8090.4278 -8166.8544 -8166.8544 295.77898 295.77898 23399.685 23399.685 -2466.6462 -2466.6462 69000 -8089.8721 -8089.8721 -8166.2692 -8166.2692 295.66487 295.66487 23386.413 23386.413 -1500.6434 -1500.6434 Loop time of 17.2613 on 1 procs for 1000 steps with 2000 atoms Performance: 5.005 ns/day, 4.795 hours/ns, 57.933 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.891 | 16.891 | 16.891 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055575 | 0.055575 | 0.055575 | 0.0 | 0.32 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.30142 | 0.30142 | 0.30142 | 0.0 | 1.75 Other | | 0.01357 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277018 ave 277018 max 277018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277018 Ave neighs/atom = 138.509 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.537981827173, Press = -0.0189636487942737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8089.8721 -8089.8721 -8166.2692 -8166.2692 295.66487 295.66487 23386.413 23386.413 -1500.6434 -1500.6434 70000 -8092.2903 -8092.2903 -8166.7511 -8166.7511 288.171 288.171 23364.19 23364.19 -42.993716 -42.993716 Loop time of 16.5232 on 1 procs for 1000 steps with 2000 atoms Performance: 5.229 ns/day, 4.590 hours/ns, 60.521 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.203 | 16.203 | 16.203 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035385 | 0.035385 | 0.035385 | 0.0 | 0.21 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19122 | 0.19122 | 0.19122 | 0.0 | 1.16 Other | | 0.0937 | | | 0.57 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276988 ave 276988 max 276988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276988 Ave neighs/atom = 138.494 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.54323208023, Press = -0.12340528538857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8092.2903 -8092.2903 -8166.7511 -8166.7511 288.171 288.171 23364.19 23364.19 -42.993716 -42.993716 71000 -8088.5659 -8088.5659 -8164.5063 -8164.5063 293.897 293.897 23364.657 23364.657 119.18169 119.18169 Loop time of 15.6209 on 1 procs for 1000 steps with 2000 atoms Performance: 5.531 ns/day, 4.339 hours/ns, 64.017 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.222 | 15.222 | 15.222 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056003 | 0.056003 | 0.056003 | 0.0 | 0.36 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.29007 | 0.29007 | 0.29007 | 0.0 | 1.86 Other | | 0.05327 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277376 ave 277376 max 277376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277376 Ave neighs/atom = 138.688 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.515015161123, Press = -0.959889061577158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8088.5659 -8088.5659 -8164.5063 -8164.5063 293.897 293.897 23364.657 23364.657 119.18169 119.18169 72000 -8093.2649 -8093.2649 -8165.264 -8165.264 278.64409 278.64409 23375.481 23375.481 -791.86952 -791.86952 Loop time of 14.669 on 1 procs for 1000 steps with 2000 atoms Performance: 5.890 ns/day, 4.075 hours/ns, 68.171 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.426 | 14.426 | 14.426 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075586 | 0.075586 | 0.075586 | 0.0 | 0.52 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15377 | 0.15377 | 0.15377 | 0.0 | 1.05 Other | | 0.01334 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277368 ave 277368 max 277368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277368 Ave neighs/atom = 138.684 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.506411331905, Press = -0.867408809901505 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8093.2649 -8093.2649 -8165.264 -8165.264 278.64409 278.64409 23375.481 23375.481 -791.86952 -791.86952 73000 -8087.1166 -8087.1166 -8165.1168 -8165.1168 301.86893 301.86893 23387.136 23387.136 -1449.8368 -1449.8368 Loop time of 14.9359 on 1 procs for 1000 steps with 2000 atoms Performance: 5.785 ns/day, 4.149 hours/ns, 66.953 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.654 | 14.654 | 14.654 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0777 | 0.0777 | 0.0777 | 0.0 | 0.52 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.19037 | 0.19037 | 0.19037 | 0.0 | 1.27 Other | | 0.01331 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277224 ave 277224 max 277224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277224 Ave neighs/atom = 138.612 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.502228781484, Press = -1.22949342268543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8087.1166 -8087.1166 -8165.1168 -8165.1168 301.86893 301.86893 23387.136 23387.136 -1449.8368 -1449.8368 74000 -8085.6909 -8085.6909 -8163.7277 -8163.7277 302.01066 302.01066 23426.181 23426.181 -3689.0584 -3689.0584 Loop time of 16.0742 on 1 procs for 1000 steps with 2000 atoms Performance: 5.375 ns/day, 4.465 hours/ns, 62.211 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.667 | 15.667 | 15.667 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078051 | 0.078051 | 0.078051 | 0.0 | 0.49 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.27491 | 0.27491 | 0.27491 | 0.0 | 1.71 Other | | 0.05373 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277178 ave 277178 max 277178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277178 Ave neighs/atom = 138.589 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.518951077477, Press = -0.841084759866688 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8085.6909 -8085.6909 -8163.7277 -8163.7277 302.01066 302.01066 23426.181 23426.181 -3689.0584 -3689.0584 75000 -8089.6604 -8089.6604 -8165.2152 -8165.2152 292.40469 292.40469 23390.639 23390.639 -1670.8322 -1670.8322 Loop time of 16.0078 on 1 procs for 1000 steps with 2000 atoms Performance: 5.397 ns/day, 4.447 hours/ns, 62.470 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.716 | 15.716 | 15.716 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056228 | 0.056228 | 0.056228 | 0.0 | 0.35 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22218 | 0.22218 | 0.22218 | 0.0 | 1.39 Other | | 0.01364 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276836 ave 276836 max 276836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276836 Ave neighs/atom = 138.418 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.568645307024, Press = 0.310941423985208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8089.6604 -8089.6604 -8165.2152 -8165.2152 292.40469 292.40469 23390.639 23390.639 -1670.8322 -1670.8322 76000 -8084.9293 -8084.9293 -8165.0237 -8165.0237 309.97346 309.97346 23373.464 23373.464 -269.61869 -269.61869 Loop time of 14.7971 on 1 procs for 1000 steps with 2000 atoms Performance: 5.839 ns/day, 4.110 hours/ns, 67.581 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.474 | 14.474 | 14.474 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077811 | 0.077811 | 0.077811 | 0.0 | 0.53 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.23174 | 0.23174 | 0.23174 | 0.0 | 1.57 Other | | 0.01369 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277286 ave 277286 max 277286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277286 Ave neighs/atom = 138.643 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.600292138967, Press = 0.0767094928024542 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8084.9293 -8084.9293 -8165.0237 -8165.0237 309.97346 309.97346 23373.464 23373.464 -269.61869 -269.61869 77000 -8088.4558 -8088.4558 -8165.2657 -8165.2657 297.26196 297.26196 23354.375 23354.375 1013.3144 1013.3144 Loop time of 14.454 on 1 procs for 1000 steps with 2000 atoms Performance: 5.978 ns/day, 4.015 hours/ns, 69.185 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.144 | 14.144 | 14.144 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075358 | 0.075358 | 0.075358 | 0.0 | 0.52 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22122 | 0.22122 | 0.22122 | 0.0 | 1.53 Other | | 0.01329 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277184 ave 277184 max 277184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277184 Ave neighs/atom = 138.592 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.596019790936, Press = -0.343406653287035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8088.4558 -8088.4558 -8165.2657 -8165.2657 297.26196 297.26196 23354.375 23354.375 1013.3144 1013.3144 78000 -8088.3524 -8088.3524 -8165.4523 -8165.4523 298.38441 298.38441 23362.258 23362.258 341.91276 341.91276 Loop time of 13.9233 on 1 procs for 1000 steps with 2000 atoms Performance: 6.205 ns/day, 3.868 hours/ns, 71.822 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.625 | 13.625 | 13.625 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094983 | 0.094983 | 0.094983 | 0.0 | 0.68 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.17032 | 0.17032 | 0.17032 | 0.0 | 1.22 Other | | 0.03313 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277294 ave 277294 max 277294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277294 Ave neighs/atom = 138.647 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.619688284812, Press = -0.177903306359588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8088.3524 -8088.3524 -8165.4523 -8165.4523 298.38441 298.38441 23362.258 23362.258 341.91276 341.91276 79000 -8085.7577 -8085.7577 -8162.6354 -8162.6354 297.52481 297.52481 23371.955 23371.955 -86.469513 -86.469513 Loop time of 14.4633 on 1 procs for 1000 steps with 2000 atoms Performance: 5.974 ns/day, 4.018 hours/ns, 69.141 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.11 | 14.11 | 14.11 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1097 | 0.1097 | 0.1097 | 0.0 | 0.76 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.1703 | 0.1703 | 0.1703 | 0.0 | 1.18 Other | | 0.07295 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277520 ave 277520 max 277520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277520 Ave neighs/atom = 138.76 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.625895474889, Press = -0.693030026643199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8085.7577 -8085.7577 -8162.6354 -8162.6354 297.52481 297.52481 23371.955 23371.955 -86.469513 -86.469513 80000 -8090.2982 -8090.2982 -8164.1164 -8164.1164 285.68405 285.68405 23393.992 23393.992 -1796.5616 -1796.5616 Loop time of 14.2612 on 1 procs for 1000 steps with 2000 atoms Performance: 6.058 ns/day, 3.961 hours/ns, 70.120 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.963 | 13.963 | 13.963 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034951 | 0.034951 | 0.034951 | 0.0 | 0.25 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.23028 | 0.23028 | 0.23028 | 0.0 | 1.61 Other | | 0.03303 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277546 ave 277546 max 277546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277546 Ave neighs/atom = 138.773 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.657161734372, Press = -0.0886721991622857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8090.2982 -8090.2982 -8164.1164 -8164.1164 285.68405 285.68405 23393.992 23393.992 -1796.5616 -1796.5616 81000 -8086.79 -8086.79 -8163.9534 -8163.9534 298.63025 298.63025 23391.422 23391.422 -1661.7654 -1661.7654 Loop time of 14.2757 on 1 procs for 1000 steps with 2000 atoms Performance: 6.052 ns/day, 3.965 hours/ns, 70.049 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.928 | 13.928 | 13.928 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085185 | 0.085185 | 0.085185 | 0.0 | 0.60 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.22942 | 0.22942 | 0.22942 | 0.0 | 1.61 Other | | 0.03303 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277080 ave 277080 max 277080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277080 Ave neighs/atom = 138.54 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.687170292633, Press = 0.407172239623652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8086.79 -8086.79 -8163.9534 -8163.9534 298.63025 298.63025 23391.422 23391.422 -1661.7654 -1661.7654 82000 -8091.1554 -8091.1554 -8164.8397 -8164.8397 285.16609 285.16609 23353.466 23353.466 821.73207 821.73207 Loop time of 13.6901 on 1 procs for 1000 steps with 2000 atoms Performance: 6.311 ns/day, 3.803 hours/ns, 73.045 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.343 | 13.343 | 13.343 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12486 | 0.12486 | 0.12486 | 0.0 | 0.91 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18879 | 0.18879 | 0.18879 | 0.0 | 1.38 Other | | 0.03305 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277122 ave 277122 max 277122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277122 Ave neighs/atom = 138.561 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.677603257763, Press = 0.211703463607259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8091.1554 -8091.1554 -8164.8397 -8164.8397 285.16609 285.16609 23353.466 23353.466 821.73207 821.73207 83000 -8087.0234 -8087.0234 -8164.9057 -8164.9057 301.41239 301.41239 23363.61 23363.61 81.770986 81.770986 Loop time of 12.9841 on 1 procs for 1000 steps with 2000 atoms Performance: 6.654 ns/day, 3.607 hours/ns, 77.017 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.723 | 12.723 | 12.723 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056503 | 0.056503 | 0.056503 | 0.0 | 0.44 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.11101 | 0.11101 | 0.11101 | 0.0 | 0.86 Other | | 0.09402 | | | 0.72 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277596 ave 277596 max 277596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277596 Ave neighs/atom = 138.798 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.677719622755, Press = -0.372460365350664 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8087.0234 -8087.0234 -8164.9057 -8164.9057 301.41239 301.41239 23363.61 23363.61 81.770986 81.770986 84000 -8088.8979 -8088.8979 -8165.4025 -8165.4025 296.08082 296.08082 23356.888 23356.888 864.6655 864.6655 Loop time of 12.219 on 1 procs for 1000 steps with 2000 atoms Performance: 7.071 ns/day, 3.394 hours/ns, 81.840 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.806 | 11.806 | 11.806 | 0.0 | 96.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075447 | 0.075447 | 0.075447 | 0.0 | 0.62 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.32435 | 0.32435 | 0.32435 | 0.0 | 2.65 Other | | 0.01291 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277356 ave 277356 max 277356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277356 Ave neighs/atom = 138.678 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.674691524024, Press = -0.315201862601911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8088.8979 -8088.8979 -8165.4025 -8165.4025 296.08082 296.08082 23356.888 23356.888 864.6655 864.6655 85000 -8086.4426 -8086.4426 -8164.3557 -8164.3557 301.53211 301.53211 23350.129 23350.129 1101.3751 1101.3751 Loop time of 13.0726 on 1 procs for 1000 steps with 2000 atoms Performance: 6.609 ns/day, 3.631 hours/ns, 76.496 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.831 | 12.831 | 12.831 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056334 | 0.056334 | 0.056334 | 0.0 | 0.43 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.00 Modify | 0.15149 | 0.15149 | 0.15149 | 0.0 | 1.16 Other | | 0.03365 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277352 ave 277352 max 277352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277352 Ave neighs/atom = 138.676 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.68967930637, Press = -0.511738789148927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8086.4426 -8086.4426 -8164.3557 -8164.3557 301.53211 301.53211 23350.129 23350.129 1101.3751 1101.3751 86000 -8092.8653 -8092.8653 -8166.122 -8166.122 283.511 283.511 23342.233 23342.233 1599.5224 1599.5224 Loop time of 14.6796 on 1 procs for 1000 steps with 2000 atoms Performance: 5.886 ns/day, 4.078 hours/ns, 68.122 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.236 | 14.236 | 14.236 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13715 | 0.13715 | 0.13715 | 0.0 | 0.93 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29236 | 0.29236 | 0.29236 | 0.0 | 1.99 Other | | 0.01381 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277636 ave 277636 max 277636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277636 Ave neighs/atom = 138.818 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.681622884139, Press = -0.594247554815464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8092.8653 -8092.8653 -8166.122 -8166.122 283.511 283.511 23342.233 23342.233 1599.5224 1599.5224 87000 -8088.5877 -8088.5877 -8164.5922 -8164.5922 294.14536 294.14536 23360.868 23360.868 36.140579 36.140579 Loop time of 13.8309 on 1 procs for 1000 steps with 2000 atoms Performance: 6.247 ns/day, 3.842 hours/ns, 72.302 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.45 | 13.45 | 13.45 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11579 | 0.11579 | 0.11579 | 0.0 | 0.84 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23196 | 0.23196 | 0.23196 | 0.0 | 1.68 Other | | 0.0334 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277442 ave 277442 max 277442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277442 Ave neighs/atom = 138.721 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.660942509178, Press = -0.876094763644656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8088.5877 -8088.5877 -8164.5922 -8164.5922 294.14536 294.14536 23360.868 23360.868 36.140579 36.140579 88000 -8090.4237 -8090.4237 -8164.6897 -8164.6897 287.4172 287.4172 23374.662 23374.662 -658.4989 -658.4989 Loop time of 13.894 on 1 procs for 1000 steps with 2000 atoms Performance: 6.218 ns/day, 3.859 hours/ns, 71.973 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.529 | 13.529 | 13.529 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036834 | 0.036834 | 0.036834 | 0.0 | 0.27 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.25349 | 0.25349 | 0.25349 | 0.0 | 1.82 Other | | 0.07454 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277430 ave 277430 max 277430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277430 Ave neighs/atom = 138.715 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.672655527299, Press = -0.929732486441185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8090.4237 -8090.4237 -8164.6897 -8164.6897 287.4172 287.4172 23374.662 23374.662 -658.4989 -658.4989 89000 -8087.2528 -8087.2528 -8165.4526 -8165.4526 302.64095 302.64095 23384.607 23384.607 -1143.3652 -1143.3652 Loop time of 13.7042 on 1 procs for 1000 steps with 2000 atoms Performance: 6.305 ns/day, 3.807 hours/ns, 72.970 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.484 | 13.484 | 13.484 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056165 | 0.056165 | 0.056165 | 0.0 | 0.41 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15099 | 0.15099 | 0.15099 | 0.0 | 1.10 Other | | 0.01354 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277096 ave 277096 max 277096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277096 Ave neighs/atom = 138.548 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.673455245954, Press = -0.362659717648117 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8087.2528 -8087.2528 -8165.4526 -8165.4526 302.64095 302.64095 23384.607 23384.607 -1143.3652 -1143.3652 90000 -8090.3112 -8090.3112 -8167.5889 -8167.5889 299.07258 299.07258 23375.292 23375.292 -728.42554 -728.42554 Loop time of 13.788 on 1 procs for 1000 steps with 2000 atoms Performance: 6.266 ns/day, 3.830 hours/ns, 72.527 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.522 | 13.522 | 13.522 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038539 | 0.038539 | 0.038539 | 0.0 | 0.28 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19394 | 0.19394 | 0.19394 | 0.0 | 1.41 Other | | 0.03383 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276980 ave 276980 max 276980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276980 Ave neighs/atom = 138.49 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.678739163033, Press = 0.153417911710272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8090.3112 -8090.3112 -8167.5889 -8167.5889 299.07258 299.07258 23375.292 23375.292 -728.42554 -728.42554 91000 -8088.4481 -8088.4481 -8165.3053 -8165.3053 297.44535 297.44535 23355.031 23355.031 564.81135 564.81135 Loop time of 13.6114 on 1 procs for 1000 steps with 2000 atoms Performance: 6.348 ns/day, 3.781 hours/ns, 73.468 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.27 | 13.27 | 13.27 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099246 | 0.099246 | 0.099246 | 0.0 | 0.73 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.22804 | 0.22804 | 0.22804 | 0.0 | 1.68 Other | | 0.01437 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277124 ave 277124 max 277124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277124 Ave neighs/atom = 138.562 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.685081693219, Press = 0.192886676691116 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8088.4481 -8088.4481 -8165.3053 -8165.3053 297.44535 297.44535 23355.031 23355.031 564.81135 564.81135 92000 -8093.6273 -8093.6273 -8167.6354 -8167.6354 286.41875 286.41875 23327.334 23327.334 2341.4892 2341.4892 Loop time of 17.0844 on 1 procs for 1000 steps with 2000 atoms Performance: 5.057 ns/day, 4.746 hours/ns, 58.533 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.709 | 16.709 | 16.709 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1404 | 0.1404 | 0.1404 | 0.0 | 0.82 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.18038 | 0.18038 | 0.18038 | 0.0 | 1.06 Other | | 0.05482 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277298 ave 277298 max 277298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277298 Ave neighs/atom = 138.649 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.663097995066, Press = -0.2094230321933 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8093.6273 -8093.6273 -8167.6354 -8167.6354 286.41875 286.41875 23327.334 23327.334 2341.4892 2341.4892 93000 -8086.7569 -8086.7569 -8164.376 -8164.376 300.3939 300.3939 23348.291 23348.291 1375.1755 1375.1755 Loop time of 16.349 on 1 procs for 1000 steps with 2000 atoms Performance: 5.285 ns/day, 4.541 hours/ns, 61.166 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.864 | 15.864 | 15.864 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18523 | 0.18523 | 0.18523 | 0.0 | 1.13 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28472 | 0.28472 | 0.28472 | 0.0 | 1.74 Other | | 0.01476 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5466 ave 5466 max 5466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277556 ave 277556 max 277556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277556 Ave neighs/atom = 138.778 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.656811558055, Press = -0.749708012054241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8086.7569 -8086.7569 -8164.376 -8164.376 300.3939 300.3939 23348.291 23348.291 1375.1755 1375.1755 94000 -8089.2685 -8089.2685 -8166.0162 -8166.0162 297.0215 297.0215 23358.334 23358.334 369.11246 369.11246 Loop time of 14.9031 on 1 procs for 1000 steps with 2000 atoms Performance: 5.797 ns/day, 4.140 hours/ns, 67.100 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.594 | 14.594 | 14.594 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059082 | 0.059082 | 0.059082 | 0.0 | 0.40 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23478 | 0.23478 | 0.23478 | 0.0 | 1.58 Other | | 0.01483 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277454 ave 277454 max 277454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277454 Ave neighs/atom = 138.727 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.652104931898, Press = -1.03613184473201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8089.2685 -8089.2685 -8166.0162 -8166.0162 297.0215 297.0215 23358.334 23358.334 369.11246 369.11246 95000 -8091.6749 -8091.6749 -8164.8618 -8164.8618 283.241 283.241 23355.397 23355.397 691.89321 691.89321 Loop time of 16.2344 on 1 procs for 1000 steps with 2000 atoms Performance: 5.322 ns/day, 4.510 hours/ns, 61.598 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.781 | 15.781 | 15.781 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16756 | 0.16756 | 0.16756 | 0.0 | 1.03 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21169 | 0.21169 | 0.21169 | 0.0 | 1.30 Other | | 0.07417 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277138 ave 277138 max 277138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277138 Ave neighs/atom = 138.569 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.637457472003, Press = -1.22290995165627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8091.6749 -8091.6749 -8164.8618 -8164.8618 283.241 283.241 23355.397 23355.397 691.89321 691.89321 96000 -8088.0249 -8088.0249 -8164.8375 -8164.8375 297.27263 297.27263 23377.247 23377.247 -549.92284 -549.92284 Loop time of 15.3803 on 1 procs for 1000 steps with 2000 atoms Performance: 5.618 ns/day, 4.272 hours/ns, 65.018 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.106 | 15.106 | 15.106 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096691 | 0.096691 | 0.096691 | 0.0 | 0.63 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14358 | 0.14358 | 0.14358 | 0.0 | 0.93 Other | | 0.03358 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277318 ave 277318 max 277318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277318 Ave neighs/atom = 138.659 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.619581584675, Press = -1.36960561518429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8088.0249 -8088.0249 -8164.8375 -8164.8375 297.27263 297.27263 23377.247 23377.247 -549.92284 -549.92284 97000 -8091.9039 -8091.9039 -8168.4586 -8168.4586 296.27487 296.27487 23411.653 23411.653 -3407.8276 -3407.8276 Loop time of 15.4429 on 1 procs for 1000 steps with 2000 atoms Performance: 5.595 ns/day, 4.290 hours/ns, 64.755 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.003 | 15.003 | 15.003 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14964 | 0.14964 | 0.14964 | 0.0 | 0.97 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.23494 | 0.23494 | 0.23494 | 0.0 | 1.52 Other | | 0.0549 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277062 ave 277062 max 277062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277062 Ave neighs/atom = 138.531 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.615100248425, Press = -1.49887524872934 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8091.9039 -8091.9039 -8168.4586 -8168.4586 296.27487 296.27487 23411.653 23411.653 -3407.8276 -3407.8276 98000 -8088.4224 -8088.4224 -8165.1031 -8165.1031 296.76231 296.76231 23414.513 23414.513 -3196.2191 -3196.2191 Loop time of 15.3002 on 1 procs for 1000 steps with 2000 atoms Performance: 5.647 ns/day, 4.250 hours/ns, 65.359 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.854 | 14.854 | 14.854 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097423 | 0.097423 | 0.097423 | 0.0 | 0.64 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.29483 | 0.29483 | 0.29483 | 0.0 | 1.93 Other | | 0.0541 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276446 ave 276446 max 276446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276446 Ave neighs/atom = 138.223 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.616454796404, Press = -0.585712010156419 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8088.4224 -8088.4224 -8165.1031 -8165.1031 296.76231 296.76231 23414.513 23414.513 -3196.2191 -3196.2191 99000 -8090.3933 -8090.3933 -8165.0157 -8165.0157 288.7964 288.7964 23374.609 23374.609 -446.83419 -446.83419 Loop time of 15.4465 on 1 procs for 1000 steps with 2000 atoms Performance: 5.593 ns/day, 4.291 hours/ns, 64.739 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.908 | 14.908 | 14.908 | 0.0 | 96.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16871 | 0.16871 | 0.16871 | 0.0 | 1.09 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.35569 | 0.35569 | 0.35569 | 0.0 | 2.30 Other | | 0.01457 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276504 ave 276504 max 276504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276504 Ave neighs/atom = 138.252 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.629464311379, Press = -0.442187782556046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8090.3933 -8090.3933 -8165.0157 -8165.0157 288.7964 288.7964 23374.609 23374.609 -446.83419 -446.83419 100000 -8085.6208 -8085.6208 -8161.5794 -8161.5794 293.96747 293.96747 23348.084 23348.084 1494.9002 1494.9002 Loop time of 15.6016 on 1 procs for 1000 steps with 2000 atoms Performance: 5.538 ns/day, 4.334 hours/ns, 64.096 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.049 | 15.049 | 15.049 | 0.0 | 96.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15985 | 0.15985 | 0.15985 | 0.0 | 1.02 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.33757 | 0.33757 | 0.33757 | 0.0 | 2.16 Other | | 0.05482 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277010 ave 277010 max 277010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277010 Ave neighs/atom = 138.505 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.655232555279, Press = -0.321838601671845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8085.6208 -8085.6208 -8161.5794 -8161.5794 293.96747 293.96747 23348.084 23348.084 1494.9002 1494.9002 101000 -8089.4737 -8089.4737 -8166.3551 -8166.3551 297.53903 297.53903 23332.717 23332.717 2298.3782 2298.3782 Loop time of 14.7106 on 1 procs for 1000 steps with 2000 atoms Performance: 5.873 ns/day, 4.086 hours/ns, 67.978 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.364 | 14.364 | 14.364 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079514 | 0.079514 | 0.079514 | 0.0 | 0.54 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.21306 | 0.21306 | 0.21306 | 0.0 | 1.45 Other | | 0.05407 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277526 ave 277526 max 277526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277526 Ave neighs/atom = 138.763 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.676087571462, Press = -0.645923511532991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8089.4737 -8089.4737 -8166.3551 -8166.3551 297.53903 297.53903 23332.717 23332.717 2298.3782 2298.3782 102000 -8090.1029 -8090.1029 -8164.7973 -8164.7973 289.07521 289.07521 23345.046 23345.046 1255.4182 1255.4182 Loop time of 14.5531 on 1 procs for 1000 steps with 2000 atoms Performance: 5.937 ns/day, 4.043 hours/ns, 68.714 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.21 | 14.21 | 14.21 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057003 | 0.057003 | 0.057003 | 0.0 | 0.39 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Modify | 0.25195 | 0.25195 | 0.25195 | 0.0 | 1.73 Other | | 0.03392 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277494 ave 277494 max 277494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277494 Ave neighs/atom = 138.747 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.699461710578, Press = -1.29746920572202 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8090.1029 -8090.1029 -8164.7973 -8164.7973 289.07521 289.07521 23345.046 23345.046 1255.4182 1255.4182 103000 -8091.3843 -8091.3843 -8165.2535 -8165.2535 285.88145 285.88145 23370.869 23370.869 -496.51391 -496.51391 Loop time of 13.9187 on 1 procs for 1000 steps with 2000 atoms Performance: 6.207 ns/day, 3.866 hours/ns, 71.846 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.547 | 13.547 | 13.547 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16706 | 0.16706 | 0.16706 | 0.0 | 1.20 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17018 | 0.17018 | 0.17018 | 0.0 | 1.22 Other | | 0.03397 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277686 ave 277686 max 277686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277686 Ave neighs/atom = 138.843 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.689332594229, Press = -1.73555726637782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8091.3843 -8091.3843 -8165.2535 -8165.2535 285.88145 285.88145 23370.869 23370.869 -496.51391 -496.51391 104000 -8088.4951 -8088.4951 -8165.2052 -8165.2052 296.87589 296.87589 23400.811 23400.811 -2532.037 -2532.037 Loop time of 14.5496 on 1 procs for 1000 steps with 2000 atoms Performance: 5.938 ns/day, 4.042 hours/ns, 68.731 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.274 | 14.274 | 14.274 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036917 | 0.036917 | 0.036917 | 0.0 | 0.25 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20409 | 0.20409 | 0.20409 | 0.0 | 1.40 Other | | 0.03484 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277088 ave 277088 max 277088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277088 Ave neighs/atom = 138.544 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.687280272798, Press = -1.3929628471459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -8088.4951 -8088.4951 -8165.2052 -8165.2052 296.87589 296.87589 23400.811 23400.811 -2532.037 -2532.037 105000 -8089.5427 -8089.5427 -8165.6095 -8165.6095 294.38631 294.38631 23385.796 23385.796 -1462.4507 -1462.4507 Loop time of 13.6397 on 1 procs for 1000 steps with 2000 atoms Performance: 6.334 ns/day, 3.789 hours/ns, 73.315 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.294 | 13.294 | 13.294 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077789 | 0.077789 | 0.077789 | 0.0 | 0.57 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.23335 | 0.23335 | 0.23335 | 0.0 | 1.71 Other | | 0.03442 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277076 ave 277076 max 277076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277076 Ave neighs/atom = 138.538 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.662284637381, Press = -0.61949516013626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -8089.5427 -8089.5427 -8165.6095 -8165.6095 294.38631 294.38631 23385.796 23385.796 -1462.4507 -1462.4507 106000 -8086.6345 -8086.6345 -8163.2519 -8163.2519 296.51692 296.51692 23375.065 23375.065 -460.80801 -460.80801 Loop time of 13.2111 on 1 procs for 1000 steps with 2000 atoms Performance: 6.540 ns/day, 3.670 hours/ns, 75.694 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.866 | 12.866 | 12.866 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07763 | 0.07763 | 0.07763 | 0.0 | 0.59 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21329 | 0.21329 | 0.21329 | 0.0 | 1.61 Other | | 0.05383 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277086 ave 277086 max 277086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277086 Ave neighs/atom = 138.543 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.666634788337, Press = -0.284629126374112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -8086.6345 -8086.6345 -8163.2519 -8163.2519 296.51692 296.51692 23375.065 23375.065 -460.80801 -460.80801 107000 -8090.6134 -8090.6134 -8165.3615 -8165.3615 289.28292 289.28292 23366.242 23366.242 -47.577445 -47.577445 Loop time of 13.3786 on 1 procs for 1000 steps with 2000 atoms Performance: 6.458 ns/day, 3.716 hours/ns, 74.746 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.095 | 13.095 | 13.095 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057305 | 0.057305 | 0.057305 | 0.0 | 0.43 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17231 | 0.17231 | 0.17231 | 0.0 | 1.29 Other | | 0.05404 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277446 ave 277446 max 277446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277446 Ave neighs/atom = 138.723 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.680738783632, Press = -0.122639888426428 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -8090.6134 -8090.6134 -8165.3615 -8165.3615 289.28292 289.28292 23366.242 23366.242 -47.577445 -47.577445 108000 -8085.7977 -8085.7977 -8162.9044 -8162.9044 298.41093 298.41093 23333.806 23333.806 2230.1429 2230.1429 Loop time of 12.8146 on 1 procs for 1000 steps with 2000 atoms Performance: 6.742 ns/day, 3.560 hours/ns, 78.036 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.59 | 12.59 | 12.59 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057061 | 0.057061 | 0.057061 | 0.0 | 0.45 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.15328 | 0.15328 | 0.15328 | 0.0 | 1.20 Other | | 0.01406 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277218 ave 277218 max 277218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277218 Ave neighs/atom = 138.609 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.704508766371, Press = 0.384026400972119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -8085.7977 -8085.7977 -8162.9044 -8162.9044 298.41093 298.41093 23333.806 23333.806 2230.1429 2230.1429 109000 -8089.9575 -8089.9575 -8164.9719 -8164.9719 290.31332 290.31332 23318.852 23318.852 2922.3564 2922.3564 Loop time of 13.294 on 1 procs for 1000 steps with 2000 atoms Performance: 6.499 ns/day, 3.693 hours/ns, 75.222 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.028 | 13.028 | 13.028 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03772 | 0.03772 | 0.03772 | 0.0 | 0.28 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21392 | 0.21392 | 0.21392 | 0.0 | 1.61 Other | | 0.01433 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5469 ave 5469 max 5469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277844 ave 277844 max 277844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277844 Ave neighs/atom = 138.922 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.713509273863, Press = -0.0757939987689688 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -8089.9575 -8089.9575 -8164.9719 -8164.9719 290.31332 290.31332 23318.852 23318.852 2922.3564 2922.3564 110000 -8088.2853 -8088.2853 -8164.7071 -8164.7071 295.76004 295.76004 23349.884 23349.884 974.37236 974.37236 Loop time of 12.9811 on 1 procs for 1000 steps with 2000 atoms Performance: 6.656 ns/day, 3.606 hours/ns, 77.035 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.72 | 12.72 | 12.72 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038274 | 0.038274 | 0.038274 | 0.0 | 0.29 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20742 | 0.20742 | 0.20742 | 0.0 | 1.60 Other | | 0.01541 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277938 ave 277938 max 277938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277938 Ave neighs/atom = 138.969 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.708362694872, Press = -0.489600817347706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -8088.2853 -8088.2853 -8164.7071 -8164.7071 295.76004 295.76004 23349.884 23349.884 974.37236 974.37236 111000 -8092.7363 -8092.7363 -8166.4781 -8166.4781 285.38815 285.38815 23356.813 23356.813 388.53456 388.53456 Loop time of 13.4495 on 1 procs for 1000 steps with 2000 atoms Performance: 6.424 ns/day, 3.736 hours/ns, 74.352 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.183 | 13.183 | 13.183 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057627 | 0.057627 | 0.057627 | 0.0 | 0.43 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19459 | 0.19459 | 0.19459 | 0.0 | 1.45 Other | | 0.01405 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277492 ave 277492 max 277492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277492 Ave neighs/atom = 138.746 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.705943965192, Press = -0.847255172355105 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -8092.7363 -8092.7363 -8166.4781 -8166.4781 285.38815 285.38815 23356.813 23356.813 388.53456 388.53456 112000 -8087.8276 -8087.8276 -8163.1476 -8163.1476 291.4963 291.4963 23375.076 23375.076 -248.49892 -248.49892 Loop time of 13.607 on 1 procs for 1000 steps with 2000 atoms Performance: 6.350 ns/day, 3.780 hours/ns, 73.491 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.178 | 13.178 | 13.178 | 0.0 | 96.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099033 | 0.099033 | 0.099033 | 0.0 | 0.73 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27563 | 0.27563 | 0.27563 | 0.0 | 2.03 Other | | 0.05437 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277324 ave 277324 max 277324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277324 Ave neighs/atom = 138.662 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.69741174172, Press = -0.726205661749332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -8087.8276 -8087.8276 -8163.1476 -8163.1476 291.4963 291.4963 23375.076 23375.076 -248.49892 -248.49892 113000 -8085.6279 -8085.6279 -8163.894 -8163.894 302.89784 302.89784 23382.102 23382.102 -883.51259 -883.51259 Loop time of 12.9541 on 1 procs for 1000 steps with 2000 atoms Performance: 6.670 ns/day, 3.598 hours/ns, 77.195 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.566 | 12.566 | 12.566 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079218 | 0.079218 | 0.079218 | 0.0 | 0.61 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.27404 | 0.27404 | 0.27404 | 0.0 | 2.12 Other | | 0.03481 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277506 ave 277506 max 277506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277506 Ave neighs/atom = 138.753 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.700836782642, Press = -0.545224926855871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -8085.6279 -8085.6279 -8163.894 -8163.894 302.89784 302.89784 23382.102 23382.102 -883.51259 -883.51259 114000 -8090.27 -8090.27 -8163.6802 -8163.6802 284.10507 284.10507 23375.497 23375.497 -743.7554 -743.7554 Loop time of 12.7425 on 1 procs for 1000 steps with 2000 atoms Performance: 6.780 ns/day, 3.540 hours/ns, 78.478 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.354 | 12.354 | 12.354 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098849 | 0.098849 | 0.098849 | 0.0 | 0.78 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.25556 | 0.25556 | 0.25556 | 0.0 | 2.01 Other | | 0.03447 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277112 ave 277112 max 277112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277112 Ave neighs/atom = 138.556 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.712789022148, Press = -0.289651166467538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -8090.27 -8090.27 -8163.6802 -8163.6802 284.10507 284.10507 23375.497 23375.497 -743.7554 -743.7554 115000 -8085.1266 -8085.1266 -8163.4502 -8163.4502 303.12045 303.12045 23382.029 23382.029 -697.7419 -697.7419 Loop time of 12.2613 on 1 procs for 1000 steps with 2000 atoms Performance: 7.047 ns/day, 3.406 hours/ns, 81.557 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.033 | 12.033 | 12.033 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081885 | 0.081885 | 0.081885 | 0.0 | 0.67 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13212 | 0.13212 | 0.13212 | 0.0 | 1.08 Other | | 0.01409 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277198 ave 277198 max 277198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277198 Ave neighs/atom = 138.599 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.735176518551, Press = -0.0408757197960928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -8085.1266 -8085.1266 -8163.4502 -8163.4502 303.12045 303.12045 23382.029 23382.029 -697.7419 -697.7419 116000 -8089.0892 -8089.0892 -8164.9881 -8164.9881 293.73678 293.73678 23357.642 23357.642 887.93934 887.93934 Loop time of 12.4149 on 1 procs for 1000 steps with 2000 atoms Performance: 6.959 ns/day, 3.449 hours/ns, 80.548 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.23 | 12.23 | 12.23 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038112 | 0.038112 | 0.038112 | 0.0 | 0.31 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.11286 | 0.11286 | 0.11286 | 0.0 | 0.91 Other | | 0.03406 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277238 ave 277238 max 277238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277238 Ave neighs/atom = 138.619 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.751011405951, Press = 0.188431827152208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -8089.0892 -8089.0892 -8164.9881 -8164.9881 293.73678 293.73678 23357.642 23357.642 887.93934 887.93934 117000 -8089.0219 -8089.0219 -8165.3366 -8165.3366 295.34544 295.34544 23346.459 23346.459 1571.396 1571.396 Loop time of 12.3406 on 1 procs for 1000 steps with 2000 atoms Performance: 7.001 ns/day, 3.428 hours/ns, 81.033 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.117 | 12.117 | 12.117 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057327 | 0.057327 | 0.057327 | 0.0 | 0.46 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.15216 | 0.15216 | 0.15216 | 0.0 | 1.23 Other | | 0.01406 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277208 ave 277208 max 277208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277208 Ave neighs/atom = 138.604 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.740347253711, Press = -0.038881326239178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -8089.0219 -8089.0219 -8165.3366 -8165.3366 295.34544 295.34544 23346.459 23346.459 1571.396 1571.396 118000 -8091.897 -8091.897 -8166.3527 -8166.3527 288.15146 288.15146 23345.105 23345.105 1075.1155 1075.1155 Loop time of 12.2672 on 1 procs for 1000 steps with 2000 atoms Performance: 7.043 ns/day, 3.408 hours/ns, 81.518 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.847 | 11.847 | 11.847 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03673 | 0.03673 | 0.03673 | 0.0 | 0.30 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.34954 | 0.34954 | 0.34954 | 0.0 | 2.85 Other | | 0.03368 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277390 ave 277390 max 277390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277390 Ave neighs/atom = 138.695 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.743615177099, Press = -0.622808605205946 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -8091.897 -8091.897 -8166.3527 -8166.3527 288.15146 288.15146 23345.105 23345.105 1075.1155 1075.1155 119000 -8089.1837 -8089.1837 -8164.8445 -8164.8445 292.81496 292.81496 23366.123 23366.123 83.427209 83.427209 Loop time of 12.2615 on 1 procs for 1000 steps with 2000 atoms Performance: 7.046 ns/day, 3.406 hours/ns, 81.556 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.959 | 11.959 | 11.959 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056942 | 0.056942 | 0.056942 | 0.0 | 0.46 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.23218 | 0.23218 | 0.23218 | 0.0 | 1.89 Other | | 0.01382 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277518 ave 277518 max 277518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277518 Ave neighs/atom = 138.759 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.721391785965, Press = -0.625186052667404 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -8089.1837 -8089.1837 -8164.8445 -8164.8445 292.81496 292.81496 23366.123 23366.123 83.427209 83.427209 120000 -8090.4725 -8090.4725 -8165.4427 -8165.4427 290.14253 290.14253 23386.17 23386.17 -1417.9915 -1417.9915 Loop time of 12.2819 on 1 procs for 1000 steps with 2000 atoms Performance: 7.035 ns/day, 3.412 hours/ns, 81.421 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.979 | 11.979 | 11.979 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13728 | 0.13728 | 0.13728 | 0.0 | 1.12 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.1518 | 0.1518 | 0.1518 | 0.0 | 1.24 Other | | 0.01418 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277320 ave 277320 max 277320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277320 Ave neighs/atom = 138.66 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.726341215912, Press = -0.537588212414685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -8090.4725 -8090.4725 -8165.4427 -8165.4427 290.14253 290.14253 23386.17 23386.17 -1417.9915 -1417.9915 121000 -8088.4746 -8088.4746 -8163.2658 -8163.2658 289.44951 289.44951 23405.523 23405.523 -2450.2721 -2450.2721 Loop time of 12.2993 on 1 procs for 1000 steps with 2000 atoms Performance: 7.025 ns/day, 3.416 hours/ns, 81.305 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.054 | 12.054 | 12.054 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037135 | 0.037135 | 0.037135 | 0.0 | 0.30 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19324 | 0.19324 | 0.19324 | 0.0 | 1.57 Other | | 0.01459 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276834 ave 276834 max 276834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276834 Ave neighs/atom = 138.417 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.71504733386, Press = -0.219130069699246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -8088.4746 -8088.4746 -8163.2658 -8163.2658 289.44951 289.44951 23405.523 23405.523 -2450.2721 -2450.2721 122000 -8089.9964 -8089.9964 -8165.2444 -8165.2444 291.2176 291.2176 23391.774 23391.774 -1885.5056 -1885.5056 Loop time of 12.2678 on 1 procs for 1000 steps with 2000 atoms Performance: 7.043 ns/day, 3.408 hours/ns, 81.514 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.843 | 11.843 | 11.843 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13664 | 0.13664 | 0.13664 | 0.0 | 1.11 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.27397 | 0.27397 | 0.27397 | 0.0 | 2.23 Other | | 0.0138 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276998 ave 276998 max 276998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276998 Ave neighs/atom = 138.499 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.718497094031, Press = 0.329218539166654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -8089.9964 -8089.9964 -8165.2444 -8165.2444 291.2176 291.2176 23391.774 23391.774 -1885.5056 -1885.5056 123000 -8092.1525 -8092.1525 -8166.7168 -8166.7168 288.57123 288.57123 23362.737 23362.737 95.555439 95.555439 Loop time of 11.8046 on 1 procs for 1000 steps with 2000 atoms Performance: 7.319 ns/day, 3.279 hours/ns, 84.713 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.46 | 11.46 | 11.46 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11729 | 0.11729 | 0.11729 | 0.0 | 0.99 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21306 | 0.21306 | 0.21306 | 0.0 | 1.80 Other | | 0.01402 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276910 ave 276910 max 276910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276910 Ave neighs/atom = 138.455 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.728879981702, Press = 0.306440550190628 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -8092.1525 -8092.1525 -8166.7168 -8166.7168 288.57123 288.57123 23362.737 23362.737 95.555439 95.555439 124000 -8088.388 -8088.388 -8164.5678 -8164.5678 294.82377 294.82377 23354.531 23354.531 702.48882 702.48882 Loop time of 12.3103 on 1 procs for 1000 steps with 2000 atoms Performance: 7.019 ns/day, 3.420 hours/ns, 81.233 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.057 | 12.057 | 12.057 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056874 | 0.056874 | 0.056874 | 0.0 | 0.46 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.16253 | 0.16253 | 0.16253 | 0.0 | 1.32 Other | | 0.03388 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277136 ave 277136 max 277136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277136 Ave neighs/atom = 138.568 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.711733960858, Press = 0.0883109222290665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -8088.388 -8088.388 -8164.5678 -8164.5678 294.82377 294.82377 23354.531 23354.531 702.48882 702.48882 125000 -8089.2615 -8089.2615 -8164.3805 -8164.3805 290.71842 290.71842 23344.993 23344.993 1430.3978 1430.3978 Loop time of 10.3789 on 1 procs for 1000 steps with 2000 atoms Performance: 8.325 ns/day, 2.883 hours/ns, 96.350 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.076 | 10.076 | 10.076 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076982 | 0.076982 | 0.076982 | 0.0 | 0.74 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21193 | 0.21193 | 0.21193 | 0.0 | 2.04 Other | | 0.01395 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277226 ave 277226 max 277226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277226 Ave neighs/atom = 138.613 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.724625994164, Press = -0.31667022604579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -8089.2615 -8089.2615 -8164.3805 -8164.3805 290.71842 290.71842 23344.993 23344.993 1430.3978 1430.3978 126000 -8088.4972 -8088.4972 -8164.7229 -8164.7229 295.0013 295.0013 23349.48 23349.48 1210.7283 1210.7283 Loop time of 11.5369 on 1 procs for 1000 steps with 2000 atoms Performance: 7.489 ns/day, 3.205 hours/ns, 86.678 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.262 | 11.262 | 11.262 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056078 | 0.056078 | 0.056078 | 0.0 | 0.49 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.00 Modify | 0.20491 | 0.20491 | 0.20491 | 0.0 | 1.78 Other | | 0.01384 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277348 ave 277348 max 277348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277348 Ave neighs/atom = 138.674 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.724427879403, Press = -0.530092710783625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -8088.4972 -8088.4972 -8164.7229 -8164.7229 295.0013 295.0013 23349.48 23349.48 1210.7283 1210.7283 127000 -8090.8059 -8090.8059 -8166.209 -8166.209 291.81782 291.81782 23351.872 23351.872 764.29657 764.29657 Loop time of 9.17816 on 1 procs for 1000 steps with 2000 atoms Performance: 9.414 ns/day, 2.549 hours/ns, 108.954 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0142 | 9.0142 | 9.0142 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037113 | 0.037113 | 0.037113 | 0.0 | 0.40 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.11228 | 0.11228 | 0.11228 | 0.0 | 1.22 Other | | 0.0145 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277584 ave 277584 max 277584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277584 Ave neighs/atom = 138.792 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.728530418403, Press = -0.622578543561447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -8090.8059 -8090.8059 -8166.209 -8166.209 291.81782 291.81782 23351.872 23351.872 764.29657 764.29657 128000 -8081.5045 -8081.5045 -8160.2409 -8160.2409 304.71821 304.71821 23373.748 23373.748 161.39283 161.39283 Loop time of 11.5596 on 1 procs for 1000 steps with 2000 atoms Performance: 7.474 ns/day, 3.211 hours/ns, 86.508 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.376 | 11.376 | 11.376 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057476 | 0.057476 | 0.057476 | 0.0 | 0.50 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.11186 | 0.11186 | 0.11186 | 0.0 | 0.97 Other | | 0.01421 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277198 ave 277198 max 277198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277198 Ave neighs/atom = 138.599 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.740888273497, Press = -0.815743752269241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -8081.5045 -8081.5045 -8160.2409 -8160.2409 304.71821 304.71821 23373.748 23373.748 161.39283 161.39283 129000 -8088.8413 -8088.8413 -8163.4808 -8163.4808 288.86233 288.86233 23378.123 23378.123 -794.4743 -794.4743 Loop time of 10.2314 on 1 procs for 1000 steps with 2000 atoms Performance: 8.445 ns/day, 2.842 hours/ns, 97.738 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9259 | 9.9259 | 9.9259 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057342 | 0.057342 | 0.057342 | 0.0 | 0.56 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23355 | 0.23355 | 0.23355 | 0.0 | 2.28 Other | | 0.01452 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277452 ave 277452 max 277452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277452 Ave neighs/atom = 138.726 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.766376970362, Press = -0.528717165269917 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -8088.8413 -8088.8413 -8163.4808 -8163.4808 288.86233 288.86233 23378.123 23378.123 -794.4743 -794.4743 130000 -8088.8341 -8088.8341 -8164.2096 -8164.2096 291.71113 291.71113 23366.088 23366.088 -93.485207 -93.485207 Loop time of 9.44821 on 1 procs for 1000 steps with 2000 atoms Performance: 9.145 ns/day, 2.625 hours/ns, 105.840 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1993 | 9.1993 | 9.1993 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077563 | 0.077563 | 0.077563 | 0.0 | 0.82 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14255 | 0.14255 | 0.14255 | 0.0 | 1.51 Other | | 0.02872 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277142 ave 277142 max 277142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277142 Ave neighs/atom = 138.571 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.768080251727, Press = -0.642017779841872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -8088.8341 -8088.8341 -8164.2096 -8164.2096 291.71113 291.71113 23366.088 23366.088 -93.485207 -93.485207 131000 -8089.877 -8089.877 -8165.1233 -8165.1233 291.2113 291.2113 23389.016 23389.016 -1678.1159 -1678.1159 Loop time of 10.7356 on 1 procs for 1000 steps with 2000 atoms Performance: 8.048 ns/day, 2.982 hours/ns, 93.148 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.423 | 10.423 | 10.423 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076991 | 0.076991 | 0.076991 | 0.0 | 0.72 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.00 Modify | 0.22133 | 0.22133 | 0.22133 | 0.0 | 2.06 Other | | 0.01395 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277244 ave 277244 max 277244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277244 Ave neighs/atom = 138.622 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.773891199736, Press = -0.564984595565166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -8089.877 -8089.877 -8165.1233 -8165.1233 291.2113 291.2113 23389.016 23389.016 -1678.1159 -1678.1159 132000 -8087.0964 -8087.0964 -8165.3089 -8165.3089 302.69052 302.69052 23411.72 23411.72 -3031.3725 -3031.3725 Loop time of 9.45424 on 1 procs for 1000 steps with 2000 atoms Performance: 9.139 ns/day, 2.626 hours/ns, 105.773 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2513 | 9.2513 | 9.2513 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037941 | 0.037941 | 0.037941 | 0.0 | 0.40 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1511 | 0.1511 | 0.1511 | 0.0 | 1.60 Other | | 0.01388 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276922 ave 276922 max 276922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276922 Ave neighs/atom = 138.461 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.765889994533, Press = -0.143737709835424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -8087.0964 -8087.0964 -8165.3089 -8165.3089 302.69052 302.69052 23411.72 23411.72 -3031.3725 -3031.3725 133000 -8089.1473 -8089.1473 -8164.5033 -8164.5033 291.63516 291.63516 23373.743 23373.743 -914.89958 -914.89958 Loop time of 9.71563 on 1 procs for 1000 steps with 2000 atoms Performance: 8.893 ns/day, 2.699 hours/ns, 102.927 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5311 | 9.5311 | 9.5311 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037456 | 0.037456 | 0.037456 | 0.0 | 0.39 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13293 | 0.13293 | 0.13293 | 0.0 | 1.37 Other | | 0.01408 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276580 ave 276580 max 276580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276580 Ave neighs/atom = 138.29 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.77995669565, Press = 0.107215300850872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -8089.1473 -8089.1473 -8164.5033 -8164.5033 291.63516 291.63516 23373.743 23373.743 -914.89958 -914.89958 134000 -8086.5229 -8086.5229 -8163.561 -8163.561 298.14546 298.14546 23362.62 23362.62 275.5809 275.5809 Loop time of 10.1861 on 1 procs for 1000 steps with 2000 atoms Performance: 8.482 ns/day, 2.829 hours/ns, 98.173 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8723 | 9.8723 | 9.8723 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097455 | 0.097455 | 0.097455 | 0.0 | 0.96 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.20192 | 0.20192 | 0.20192 | 0.0 | 1.98 Other | | 0.01435 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277246 ave 277246 max 277246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277246 Ave neighs/atom = 138.623 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.788451273812, Press = -0.0391336615189255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -8086.5229 -8086.5229 -8163.561 -8163.561 298.14546 298.14546 23362.62 23362.62 275.5809 275.5809 135000 -8089.3545 -8089.3545 -8165.3961 -8165.3961 294.28895 294.28895 23351.022 23351.022 856.69 856.69 Loop time of 10.2573 on 1 procs for 1000 steps with 2000 atoms Performance: 8.423 ns/day, 2.849 hours/ns, 97.492 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9884 | 9.9884 | 9.9884 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078484 | 0.078484 | 0.078484 | 0.0 | 0.77 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17537 | 0.17537 | 0.17537 | 0.0 | 1.71 Other | | 0.01496 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277440 ave 277440 max 277440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277440 Ave neighs/atom = 138.72 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.81178713235, Press = -0.460463361581976 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -8089.3545 -8089.3545 -8165.3961 -8165.3961 294.28895 294.28895 23351.022 23351.022 856.69 856.69 136000 -8085.6899 -8085.6899 -8162.9489 -8162.9489 299.00021 299.00021 23357.298 23357.298 697.42755 697.42755 Loop time of 9.50502 on 1 procs for 1000 steps with 2000 atoms Performance: 9.090 ns/day, 2.640 hours/ns, 105.208 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2126 | 9.2126 | 9.2126 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041362 | 0.041362 | 0.041362 | 0.0 | 0.44 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21604 | 0.21604 | 0.21604 | 0.0 | 2.27 Other | | 0.03499 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277334 ave 277334 max 277334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277334 Ave neighs/atom = 138.667 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.819481942785, Press = -0.554690675795579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -8085.6899 -8085.6899 -8162.9489 -8162.9489 299.00021 299.00021 23357.298 23357.298 697.42755 697.42755 137000 -8089.8181 -8089.8181 -8165.0316 -8165.0316 291.08415 291.08415 23355.146 23355.146 693.89585 693.89585 Loop time of 12.6887 on 1 procs for 1000 steps with 2000 atoms Performance: 6.809 ns/day, 3.525 hours/ns, 78.810 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.316 | 12.316 | 12.316 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10059 | 0.10059 | 0.10059 | 0.0 | 0.79 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.21597 | 0.21597 | 0.21597 | 0.0 | 1.70 Other | | 0.0558 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277294 ave 277294 max 277294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277294 Ave neighs/atom = 138.647 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.834238931637, Press = -0.587045115427245 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -8089.8181 -8089.8181 -8165.0316 -8165.0316 291.08415 291.08415 23355.146 23355.146 693.89585 693.89585 138000 -8086.1082 -8086.1082 -8162.5037 -8162.5037 295.65824 295.65824 23358.992 23358.992 584.62442 584.62442 Loop time of 12.9162 on 1 procs for 1000 steps with 2000 atoms Performance: 6.689 ns/day, 3.588 hours/ns, 77.422 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.62 | 12.62 | 12.62 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10094 | 0.10094 | 0.10094 | 0.0 | 0.78 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17838 | 0.17838 | 0.17838 | 0.0 | 1.38 Other | | 0.01641 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277420 ave 277420 max 277420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277420 Ave neighs/atom = 138.71 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.856758948991, Press = -0.565139632813912 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -8086.1082 -8086.1082 -8162.5037 -8162.5037 295.65824 295.65824 23358.992 23358.992 584.62442 584.62442 139000 -8086.8593 -8086.8593 -8163.4409 -8163.4409 296.37838 296.37838 23360.101 23360.101 474.19888 474.19888 Loop time of 12.7509 on 1 procs for 1000 steps with 2000 atoms Performance: 6.776 ns/day, 3.542 hours/ns, 78.426 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.413 | 12.413 | 12.413 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10108 | 0.10108 | 0.10108 | 0.0 | 0.79 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.19819 | 0.19819 | 0.19819 | 0.0 | 1.55 Other | | 0.03881 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277604 ave 277604 max 277604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277604 Ave neighs/atom = 138.802 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.863306218945, Press = -0.611482507775966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -8086.8593 -8086.8593 -8163.4409 -8163.4409 296.37838 296.37838 23360.101 23360.101 474.19888 474.19888 140000 -8092.3547 -8092.3547 -8166.8168 -8166.8168 288.17591 288.17591 23369.008 23369.008 -469.63505 -469.63505 Loop time of 12.7134 on 1 procs for 1000 steps with 2000 atoms Performance: 6.796 ns/day, 3.531 hours/ns, 78.657 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.483 | 12.483 | 12.483 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059765 | 0.059765 | 0.059765 | 0.0 | 0.47 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15531 | 0.15531 | 0.15531 | 0.0 | 1.22 Other | | 0.01557 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277312 ave 277312 max 277312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277312 Ave neighs/atom = 138.656 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.851423309775, Press = -0.644956057991842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -8092.3547 -8092.3547 -8166.8168 -8166.8168 288.17591 288.17591 23369.008 23369.008 -469.63505 -469.63505 141000 -8088.3258 -8088.3258 -8165.016 -8165.016 296.7987 296.7987 23385.464 23385.464 -1484.5178 -1484.5178 Loop time of 12.5251 on 1 procs for 1000 steps with 2000 atoms Performance: 6.898 ns/day, 3.479 hours/ns, 79.840 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.278 | 12.278 | 12.278 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078578 | 0.078578 | 0.078578 | 0.0 | 0.63 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.13381 | 0.13381 | 0.13381 | 0.0 | 1.07 Other | | 0.03423 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277316 ave 277316 max 277316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277316 Ave neighs/atom = 138.658 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.8458867051, Press = -0.77342313061802 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -8088.3258 -8088.3258 -8165.016 -8165.016 296.7987 296.7987 23385.464 23385.464 -1484.5178 -1484.5178 142000 -8086.4468 -8086.4468 -8163.5152 -8163.5152 298.26272 298.26272 23401.792 23401.792 -2380.7705 -2380.7705 Loop time of 12.6981 on 1 procs for 1000 steps with 2000 atoms Performance: 6.804 ns/day, 3.527 hours/ns, 78.752 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.407 | 12.407 | 12.407 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079335 | 0.079335 | 0.079335 | 0.0 | 0.62 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19584 | 0.19584 | 0.19584 | 0.0 | 1.54 Other | | 0.01595 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276942 ave 276942 max 276942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276942 Ave neighs/atom = 138.471 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.842584393513, Press = -0.524898199358907 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -8086.4468 -8086.4468 -8163.5152 -8163.5152 298.26272 298.26272 23401.792 23401.792 -2380.7705 -2380.7705 143000 -8088.585 -8088.585 -8165.5481 -8165.5481 297.85516 297.85516 23396.075 23396.075 -2085.7858 -2085.7858 Loop time of 12.9476 on 1 procs for 1000 steps with 2000 atoms Performance: 6.673 ns/day, 3.597 hours/ns, 77.234 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.611 | 12.611 | 12.611 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10211 | 0.10211 | 0.10211 | 0.0 | 0.79 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19785 | 0.19785 | 0.19785 | 0.0 | 1.53 Other | | 0.03649 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277118 ave 277118 max 277118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277118 Ave neighs/atom = 138.559 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.847340926479, Press = -0.271507406812444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -8088.585 -8088.585 -8165.5481 -8165.5481 297.85516 297.85516 23396.075 23396.075 -2085.7858 -2085.7858 144000 -8088.8617 -8088.8617 -8163.6219 -8163.6219 289.32968 289.32968 23374.883 23374.883 -539.4236 -539.4236 Loop time of 12.5505 on 1 procs for 1000 steps with 2000 atoms Performance: 6.884 ns/day, 3.486 hours/ns, 79.678 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.19 | 12.19 | 12.19 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039407 | 0.039407 | 0.039407 | 0.0 | 0.31 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.26542 | 0.26542 | 0.26542 | 0.0 | 2.11 Other | | 0.05538 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276882 ave 276882 max 276882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276882 Ave neighs/atom = 138.441 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.840011643364, Press = 0.12684101758306 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -8088.8617 -8088.8617 -8163.6219 -8163.6219 289.32968 289.32968 23374.883 23374.883 -539.4236 -539.4236 145000 -8087.8606 -8087.8606 -8163.2466 -8163.2466 291.75145 291.75145 23339.068 23339.068 1651.7646 1651.7646 Loop time of 12.4202 on 1 procs for 1000 steps with 2000 atoms Performance: 6.956 ns/day, 3.450 hours/ns, 80.514 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.024 | 12.024 | 12.024 | 0.0 | 96.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079673 | 0.079673 | 0.079673 | 0.0 | 0.64 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.28115 | 0.28115 | 0.28115 | 0.0 | 2.26 Other | | 0.03563 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277204 ave 277204 max 277204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277204 Ave neighs/atom = 138.602 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.853847857565, Press = 0.328889007499671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -8087.8606 -8087.8606 -8163.2466 -8163.2466 291.75145 291.75145 23339.068 23339.068 1651.7646 1651.7646 146000 -8087.9209 -8087.9209 -8165.3923 -8165.3923 299.82222 299.82222 23345.533 23345.533 1212.8181 1212.8181 Loop time of 12.5465 on 1 procs for 1000 steps with 2000 atoms Performance: 6.886 ns/day, 3.485 hours/ns, 79.703 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.275 | 12.275 | 12.275 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08109 | 0.08109 | 0.08109 | 0.0 | 0.65 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15424 | 0.15424 | 0.15424 | 0.0 | 1.23 Other | | 0.03568 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5466 ave 5466 max 5466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277788 ave 277788 max 277788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277788 Ave neighs/atom = 138.894 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.855886256308, Press = -0.351280139854378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -8087.9209 -8087.9209 -8165.3923 -8165.3923 299.82222 299.82222 23345.533 23345.533 1212.8181 1212.8181 147000 -8087.5337 -8087.5337 -8164.063 -8164.063 296.17616 296.17616 23353.389 23353.389 745.56993 745.56993 Loop time of 12.5279 on 1 procs for 1000 steps with 2000 atoms Performance: 6.897 ns/day, 3.480 hours/ns, 79.822 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.338 | 12.338 | 12.338 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039837 | 0.039837 | 0.039837 | 0.0 | 0.32 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.13428 | 0.13428 | 0.13428 | 0.0 | 1.07 Other | | 0.01547 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277338 ave 277338 max 277338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277338 Ave neighs/atom = 138.669 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.881093272786, Press = -0.625015793434981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -8087.5337 -8087.5337 -8164.063 -8164.063 296.17616 296.17616 23353.389 23353.389 745.56993 745.56993 148000 -8090.7195 -8090.7195 -8164.0399 -8164.0399 283.7576 283.7576 23365.117 23365.117 195.18735 195.18735 Loop time of 12.8062 on 1 procs for 1000 steps with 2000 atoms Performance: 6.747 ns/day, 3.557 hours/ns, 78.087 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.501 | 12.501 | 12.501 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10993 | 0.10993 | 0.10993 | 0.0 | 0.86 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15903 | 0.15903 | 0.15903 | 0.0 | 1.24 Other | | 0.03618 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277688 ave 277688 max 277688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277688 Ave neighs/atom = 138.844 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.88469316281, Press = -0.548882118073948 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -8090.7195 -8090.7195 -8164.0399 -8164.0399 283.7576 283.7576 23365.117 23365.117 195.18735 195.18735 149000 -8086.863 -8086.863 -8162.7769 -8162.7769 293.79462 293.79462 23397.845 23397.845 -2020.9705 -2020.9705 Loop time of 12.6869 on 1 procs for 1000 steps with 2000 atoms Performance: 6.810 ns/day, 3.524 hours/ns, 78.822 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.343 | 12.343 | 12.343 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040687 | 0.040687 | 0.040687 | 0.0 | 0.32 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.26802 | 0.26802 | 0.26802 | 0.0 | 2.11 Other | | 0.03545 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277150 ave 277150 max 277150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277150 Ave neighs/atom = 138.575 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.886501789068, Press = -0.69448048333008 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -8086.863 -8086.863 -8162.7769 -8162.7769 293.79462 293.79462 23397.845 23397.845 -2020.9705 -2020.9705 150000 -8088.9679 -8088.9679 -8164.8393 -8164.8393 293.62987 293.62987 23425.188 23425.188 -4161.2069 -4161.2069 Loop time of 12.4099 on 1 procs for 1000 steps with 2000 atoms Performance: 6.962 ns/day, 3.447 hours/ns, 80.581 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.068 | 12.068 | 12.068 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099717 | 0.099717 | 0.099717 | 0.0 | 0.80 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1969 | 0.1969 | 0.1969 | 0.0 | 1.59 Other | | 0.04528 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277170 ave 277170 max 277170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277170 Ave neighs/atom = 138.585 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.884413913538, Press = -0.323720236235155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -8088.9679 -8088.9679 -8164.8393 -8164.8393 293.62987 293.62987 23425.188 23425.188 -4161.2069 -4161.2069 151000 -8082.8453 -8082.8453 -8161.0663 -8161.0663 302.72334 302.72334 23400.957 23400.957 -2115.1506 -2115.1506 Loop time of 12.3798 on 1 procs for 1000 steps with 2000 atoms Performance: 6.979 ns/day, 3.439 hours/ns, 80.777 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.03 | 12.03 | 12.03 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079409 | 0.079409 | 0.079409 | 0.0 | 0.64 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.23255 | 0.23255 | 0.23255 | 0.0 | 1.88 Other | | 0.03824 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276780 ave 276780 max 276780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276780 Ave neighs/atom = 138.39 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.90264306579, Press = -0.0493536748875883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -8082.8453 -8082.8453 -8161.0663 -8161.0663 302.72334 302.72334 23400.957 23400.957 -2115.1506 -2115.1506 152000 -8089.9197 -8089.9197 -8164.8441 -8164.8441 289.96547 289.96547 23356.137 23356.137 411.60796 411.60796 Loop time of 12.4996 on 1 procs for 1000 steps with 2000 atoms Performance: 6.912 ns/day, 3.472 hours/ns, 80.002 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.21 | 12.21 | 12.21 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059245 | 0.059245 | 0.059245 | 0.0 | 0.47 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.21528 | 0.21528 | 0.21528 | 0.0 | 1.72 Other | | 0.01528 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277032 ave 277032 max 277032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277032 Ave neighs/atom = 138.516 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.920132903003, Press = -0.0118110575158314 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -8089.9197 -8089.9197 -8164.8441 -8164.8441 289.96547 289.96547 23356.137 23356.137 411.60796 411.60796 153000 -8086.0282 -8086.0282 -8162.4047 -8162.4047 295.58526 295.58526 23353.769 23353.769 1106.4294 1106.4294 Loop time of 12.861 on 1 procs for 1000 steps with 2000 atoms Performance: 6.718 ns/day, 3.572 hours/ns, 77.754 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.623 | 12.623 | 12.623 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042433 | 0.042433 | 0.042433 | 0.0 | 0.33 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.17839 | 0.17839 | 0.17839 | 0.0 | 1.39 Other | | 0.01705 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277650 ave 277650 max 277650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277650 Ave neighs/atom = 138.825 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.933019711398, Press = -0.223460423492285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -8086.0282 -8086.0282 -8162.4047 -8162.4047 295.58526 295.58526 23353.769 23353.769 1106.4294 1106.4294 154000 -8089.0589 -8089.0589 -8164.5552 -8164.5552 292.17828 292.17828 23347.975 23347.975 1099.9089 1099.9089 Loop time of 12.666 on 1 procs for 1000 steps with 2000 atoms Performance: 6.821 ns/day, 3.518 hours/ns, 78.952 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.348 | 12.348 | 12.348 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059975 | 0.059975 | 0.059975 | 0.0 | 0.47 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.23468 | 0.23468 | 0.23468 | 0.0 | 1.85 Other | | 0.02333 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277608 ave 277608 max 277608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277608 Ave neighs/atom = 138.804 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.956573149826, Press = -0.507455844413486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -8089.0589 -8089.0589 -8164.5552 -8164.5552 292.17828 292.17828 23347.975 23347.975 1099.9089 1099.9089 155000 -8086.7878 -8086.7878 -8164.2079 -8164.2079 299.62382 299.62382 23366.616 23366.616 326.48764 326.48764 Loop time of 12.5038 on 1 procs for 1000 steps with 2000 atoms Performance: 6.910 ns/day, 3.473 hours/ns, 79.976 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.143 | 12.143 | 12.143 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13866 | 0.13866 | 0.13866 | 0.0 | 1.11 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.20746 | 0.20746 | 0.20746 | 0.0 | 1.66 Other | | 0.01501 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277634 ave 277634 max 277634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277634 Ave neighs/atom = 138.817 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.958021389655, Press = -1.3606787960306 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -8086.7878 -8086.7878 -8164.2079 -8164.2079 299.62382 299.62382 23366.616 23366.616 326.48764 326.48764 156000 -8091.3553 -8091.3553 -8165.0715 -8165.0715 285.28937 285.28937 23397.118 23397.118 -2227.8915 -2227.8915 Loop time of 12.5483 on 1 procs for 1000 steps with 2000 atoms Performance: 6.885 ns/day, 3.486 hours/ns, 79.692 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.208 | 12.208 | 12.208 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059457 | 0.059457 | 0.059457 | 0.0 | 0.47 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25576 | 0.25576 | 0.25576 | 0.0 | 2.04 Other | | 0.02522 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277274 ave 277274 max 277274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277274 Ave neighs/atom = 138.637 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.957046756678, Press = -0.915045410158807 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -8091.3553 -8091.3553 -8165.0715 -8165.0715 285.28937 285.28937 23397.118 23397.118 -2227.8915 -2227.8915 157000 -8089.067 -8089.067 -8164.964 -8164.964 293.72934 293.72934 23395.774 23395.774 -1995.4038 -1995.4038 Loop time of 12.4437 on 1 procs for 1000 steps with 2000 atoms Performance: 6.943 ns/day, 3.457 hours/ns, 80.362 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.119 | 12.119 | 12.119 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1132 | 0.1132 | 0.1132 | 0.0 | 0.91 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19632 | 0.19632 | 0.19632 | 0.0 | 1.58 Other | | 0.01499 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276882 ave 276882 max 276882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276882 Ave neighs/atom = 138.441 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.938997774397, Press = -0.433443655497684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -8089.067 -8089.067 -8164.964 -8164.964 293.72934 293.72934 23395.774 23395.774 -1995.4038 -1995.4038 158000 -8090.9698 -8090.9698 -8166.3233 -8166.3233 291.62555 291.62555 23383.627 23383.627 -1153.872 -1153.872 Loop time of 12.5059 on 1 procs for 1000 steps with 2000 atoms Performance: 6.909 ns/day, 3.474 hours/ns, 79.962 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.217 | 12.217 | 12.217 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039193 | 0.039193 | 0.039193 | 0.0 | 0.31 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1756 | 0.1756 | 0.1756 | 0.0 | 1.40 Other | | 0.07376 | | | 0.59 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277032 ave 277032 max 277032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277032 Ave neighs/atom = 138.516 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.938888422984, Press = -0.22306918682901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -8090.9698 -8090.9698 -8166.3233 -8166.3233 291.62555 291.62555 23383.627 23383.627 -1153.872 -1153.872 159000 -8087.8531 -8087.8531 -8162.9955 -8162.9955 290.80912 290.80912 23366.454 23366.454 26.857274 26.857274 Loop time of 12.341 on 1 procs for 1000 steps with 2000 atoms Performance: 7.001 ns/day, 3.428 hours/ns, 81.031 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.033 | 12.033 | 12.033 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11936 | 0.11936 | 0.11936 | 0.0 | 0.97 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.17365 | 0.17365 | 0.17365 | 0.0 | 1.41 Other | | 0.0154 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5468 ave 5468 max 5468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276962 ave 276962 max 276962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276962 Ave neighs/atom = 138.481 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.918958042412, Press = -0.0160026816990232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -8087.8531 -8087.8531 -8162.9955 -8162.9955 290.80912 290.80912 23366.454 23366.454 26.857274 26.857274 160000 -8089.8515 -8089.8515 -8167.4122 -8167.4122 300.16825 300.16825 23345.639 23345.639 1407.2739 1407.2739 Loop time of 12.4401 on 1 procs for 1000 steps with 2000 atoms Performance: 6.945 ns/day, 3.456 hours/ns, 80.385 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.071 | 12.071 | 12.071 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15913 | 0.15913 | 0.15913 | 0.0 | 1.28 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.17509 | 0.17509 | 0.17509 | 0.0 | 1.41 Other | | 0.03504 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277452 ave 277452 max 277452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277452 Ave neighs/atom = 138.726 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.923729044533, Press = 0.348693090582785 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -8089.8515 -8089.8515 -8167.4122 -8167.4122 300.16825 300.16825 23345.639 23345.639 1407.2739 1407.2739 161000 -8085.5472 -8085.5472 -8162.3866 -8162.3866 297.37632 297.37632 23310.664 23310.664 3887.8034 3887.8034 Loop time of 12.4862 on 1 procs for 1000 steps with 2000 atoms Performance: 6.920 ns/day, 3.468 hours/ns, 80.088 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.195 | 12.195 | 12.195 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09971 | 0.09971 | 0.09971 | 0.0 | 0.80 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17568 | 0.17568 | 0.17568 | 0.0 | 1.41 Other | | 0.01563 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277238 ave 277238 max 277238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277238 Ave neighs/atom = 138.619 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.939559975565, Press = 0.0748560422240378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -8085.5472 -8085.5472 -8162.3866 -8162.3866 297.37632 297.37632 23310.664 23310.664 3887.8034 3887.8034 162000 -8090.2242 -8090.2242 -8165.9892 -8165.9892 293.21831 293.21831 23333.901 23333.901 2105.6801 2105.6801 Loop time of 12.1711 on 1 procs for 1000 steps with 2000 atoms Performance: 7.099 ns/day, 3.381 hours/ns, 82.162 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.921 | 11.921 | 11.921 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039667 | 0.039667 | 0.039667 | 0.0 | 0.33 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17565 | 0.17565 | 0.17565 | 0.0 | 1.44 Other | | 0.03519 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278064 ave 278064 max 278064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278064 Ave neighs/atom = 139.032 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.954798853097, Press = -0.448191247467309 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -8090.2242 -8090.2242 -8165.9892 -8165.9892 293.21831 293.21831 23333.901 23333.901 2105.6801 2105.6801 163000 -8085.8231 -8085.8231 -8162.8162 -8162.8162 297.97104 297.97104 23370.578 23370.578 -248.62166 -248.62166 Loop time of 11.7094 on 1 procs for 1000 steps with 2000 atoms Performance: 7.379 ns/day, 3.253 hours/ns, 85.401 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.426 | 11.426 | 11.426 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079468 | 0.079468 | 0.079468 | 0.0 | 0.68 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.18828 | 0.18828 | 0.18828 | 0.0 | 1.61 Other | | 0.01534 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277708 ave 277708 max 277708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277708 Ave neighs/atom = 138.854 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.968322693386, Press = -0.61122845735725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -8085.8231 -8085.8231 -8162.8162 -8162.8162 297.97104 297.97104 23370.578 23370.578 -248.62166 -248.62166 164000 -8087.875 -8087.875 -8164.0967 -8164.0967 294.98609 294.98609 23383.409 23383.409 -990.55255 -990.55255 Loop time of 11.0501 on 1 procs for 1000 steps with 2000 atoms Performance: 7.819 ns/day, 3.069 hours/ns, 90.497 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.762 | 10.762 | 10.762 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11832 | 0.11832 | 0.11832 | 0.0 | 1.07 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15448 | 0.15448 | 0.15448 | 0.0 | 1.40 Other | | 0.01493 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277460 ave 277460 max 277460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277460 Ave neighs/atom = 138.73 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.966413789401, Press = -0.487676438862566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -8087.875 -8087.875 -8164.0967 -8164.0967 294.98609 294.98609 23383.409 23383.409 -990.55255 -990.55255 165000 -8089.6231 -8089.6231 -8164.3031 -8164.3031 289.01959 289.01959 23402.117 23402.117 -2380.5888 -2380.5888 Loop time of 11.4383 on 1 procs for 1000 steps with 2000 atoms Performance: 7.554 ns/day, 3.177 hours/ns, 87.426 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.192 | 11.192 | 11.192 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05801 | 0.05801 | 0.05801 | 0.0 | 0.51 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13387 | 0.13387 | 0.13387 | 0.0 | 1.17 Other | | 0.05437 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277222 ave 277222 max 277222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277222 Ave neighs/atom = 138.611 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.974374152796, Press = -0.443094823647307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -8089.6231 -8089.6231 -8164.3031 -8164.3031 289.01959 289.01959 23402.117 23402.117 -2380.5888 -2380.5888 166000 -8085.5446 -8085.5446 -8163.0975 -8163.0975 300.13756 300.13756 23434.179 23434.179 -4112.6484 -4112.6484 Loop time of 11.3494 on 1 procs for 1000 steps with 2000 atoms Performance: 7.613 ns/day, 3.153 hours/ns, 88.110 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.163 | 11.163 | 11.163 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058474 | 0.058474 | 0.058474 | 0.0 | 0.52 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.11365 | 0.11365 | 0.11365 | 0.0 | 1.00 Other | | 0.01451 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276650 ave 276650 max 276650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276650 Ave neighs/atom = 138.325 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 23365.8864028375 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0