# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.855324655771256*${_u_distance} variable latticeconst_converted equal 2.855324655771256*1 lattice bcc ${latticeconst_converted} lattice bcc 2.85532465577126 Lattice spacing in x,y,z = 2.85532 2.85532 2.85532 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.5532 28.5532 28.5532) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.00029707 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_MendelevHanSrolovitz_2003Potential2_Fe__MO_769582363439_005 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 23279.1161097207 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23279.1161097207/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23279.1161097207/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23279.1161097207/(1*1*${_u_distance}) variable V0_metal equal 23279.1161097207/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23279.1161097207*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23279.1161097207 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 23279.116 23279.116 3475.4525 3475.4525 1000 -8088.8378 -8088.8378 -8158.8942 -8158.8942 271.12555 271.12555 23368.502 23368.502 -274.11265 -274.11265 Loop time of 13.6044 on 1 procs for 1000 steps with 2000 atoms Performance: 6.351 ns/day, 3.779 hours/ns, 73.506 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.275 | 13.275 | 13.275 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097701 | 0.097701 | 0.097701 | 0.0 | 0.72 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.21749 | 0.21749 | 0.21749 | 0.0 | 1.60 Other | | 0.01432 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8088.8378 -8088.8378 -8158.8942 -8158.8942 271.12555 271.12555 23368.502 23368.502 -274.11265 -274.11265 2000 -8088.8251 -8088.8251 -8165.6812 -8165.6812 297.44086 297.44086 23342.716 23342.716 1184.1317 1184.1317 Loop time of 15.4287 on 1 procs for 1000 steps with 2000 atoms Performance: 5.600 ns/day, 4.286 hours/ns, 64.814 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.029 | 15.029 | 15.029 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076716 | 0.076716 | 0.076716 | 0.0 | 0.50 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.28882 | 0.28882 | 0.28882 | 0.0 | 1.87 Other | | 0.03424 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5427 ave 5427 max 5427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278348 ave 278348 max 278348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278348 Ave neighs/atom = 139.174 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8088.8251 -8088.8251 -8165.6812 -8165.6812 297.44086 297.44086 23342.716 23342.716 1184.1317 1184.1317 3000 -8089.553 -8089.553 -8160.0956 -8160.0956 273.00716 273.00716 23303.778 23303.778 4220.5192 4220.5192 Loop time of 16.7364 on 1 procs for 1000 steps with 2000 atoms Performance: 5.162 ns/day, 4.649 hours/ns, 59.750 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.394 | 16.394 | 16.394 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078366 | 0.078366 | 0.078366 | 0.0 | 0.47 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.19013 | 0.19013 | 0.19013 | 0.0 | 1.14 Other | | 0.07393 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277520 ave 277520 max 277520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277520 Ave neighs/atom = 138.76 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8089.553 -8089.553 -8160.0956 -8160.0956 273.00716 273.00716 23303.778 23303.778 4220.5192 4220.5192 4000 -8088.0254 -8088.0254 -8162.2384 -8162.2384 287.21198 287.21198 23344.263 23344.263 1535.5633 1535.5633 Loop time of 15.7039 on 1 procs for 1000 steps with 2000 atoms Performance: 5.502 ns/day, 4.362 hours/ns, 63.679 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.291 | 15.291 | 15.291 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13776 | 0.13776 | 0.13776 | 0.0 | 0.88 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.201 | 0.201 | 0.201 | 0.0 | 1.28 Other | | 0.07403 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278504 ave 278504 max 278504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278504 Ave neighs/atom = 139.252 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8088.0254 -8088.0254 -8162.2384 -8162.2384 287.21198 287.21198 23344.263 23344.263 1535.5633 1535.5633 5000 -8090.2563 -8090.2563 -8165.944 -8165.944 292.9189 292.9189 23332.996 23332.996 2288.5331 2288.5331 Loop time of 15.628 on 1 procs for 1000 steps with 2000 atoms Performance: 5.529 ns/day, 4.341 hours/ns, 63.988 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.334 | 15.334 | 15.334 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03797 | 0.03797 | 0.03797 | 0.0 | 0.24 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.24226 | 0.24226 | 0.24226 | 0.0 | 1.55 Other | | 0.01413 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277748 ave 277748 max 277748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277748 Ave neighs/atom = 138.874 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 296.135997808368, Press = -394.71559204198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8090.2563 -8090.2563 -8165.944 -8165.944 292.9189 292.9189 23332.996 23332.996 2288.5331 2288.5331 6000 -8087.7508 -8087.7508 -8163.288 -8163.288 292.33685 292.33685 23320.94 23320.94 3053.8484 3053.8484 Loop time of 16.3834 on 1 procs for 1000 steps with 2000 atoms Performance: 5.274 ns/day, 4.551 hours/ns, 61.037 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.018 | 16.018 | 16.018 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097699 | 0.097699 | 0.097699 | 0.0 | 0.60 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.23372 | 0.23372 | 0.23372 | 0.0 | 1.43 Other | | 0.03444 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277294 ave 277294 max 277294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277294 Ave neighs/atom = 138.647 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.263600462578, Press = -32.5581663346841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8087.7508 -8087.7508 -8163.288 -8163.288 292.33685 292.33685 23320.94 23320.94 3053.8484 3053.8484 7000 -8090.931 -8090.931 -8169.2673 -8169.2673 303.16958 303.16958 23345.309 23345.309 1339.4628 1339.4628 Loop time of 16.8626 on 1 procs for 1000 steps with 2000 atoms Performance: 5.124 ns/day, 4.684 hours/ns, 59.303 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.516 | 16.516 | 16.516 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078484 | 0.078484 | 0.078484 | 0.0 | 0.47 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23458 | 0.23458 | 0.23458 | 0.0 | 1.39 Other | | 0.03389 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278410 ave 278410 max 278410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278410 Ave neighs/atom = 139.205 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 291.69786967817, Press = -21.4604711109828 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8090.931 -8090.931 -8169.2673 -8169.2673 303.16958 303.16958 23345.309 23345.309 1339.4628 1339.4628 8000 -8089.4156 -8089.4156 -8165.8645 -8165.8645 295.86507 295.86507 23339.978 23339.978 1437.126 1437.126 Loop time of 15.7845 on 1 procs for 1000 steps with 2000 atoms Performance: 5.474 ns/day, 4.385 hours/ns, 63.353 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.446 | 15.446 | 15.446 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079807 | 0.079807 | 0.079807 | 0.0 | 0.51 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.24453 | 0.24453 | 0.24453 | 0.0 | 1.55 Other | | 0.01412 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276960 ave 276960 max 276960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276960 Ave neighs/atom = 138.48 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.058319424318, Press = -18.6853817219699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8089.4156 -8089.4156 -8165.8645 -8165.8645 295.86507 295.86507 23339.978 23339.978 1437.126 1437.126 9000 -8089.5839 -8089.5839 -8162.9502 -8162.9502 283.93518 283.93518 23324.672 23324.672 2906.1099 2906.1099 Loop time of 15.5459 on 1 procs for 1000 steps with 2000 atoms Performance: 5.558 ns/day, 4.318 hours/ns, 64.325 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.162 | 15.162 | 15.162 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097269 | 0.097269 | 0.097269 | 0.0 | 0.63 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23276 | 0.23276 | 0.23276 | 0.0 | 1.50 Other | | 0.05385 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277756 ave 277756 max 277756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277756 Ave neighs/atom = 138.878 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 291.572028068405, Press = -18.1955478467063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8089.5839 -8089.5839 -8162.9502 -8162.9502 283.93518 283.93518 23324.672 23324.672 2906.1099 2906.1099 10000 -8088.3842 -8088.3842 -8164.007 -8164.007 292.66795 292.66795 23338.146 23338.146 2382.8385 2382.8385 Loop time of 15.858 on 1 procs for 1000 steps with 2000 atoms Performance: 5.448 ns/day, 4.405 hours/ns, 63.060 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.461 | 15.461 | 15.461 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12229 | 0.12229 | 0.12229 | 0.0 | 0.77 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Modify | 0.22727 | 0.22727 | 0.22727 | 0.0 | 1.43 Other | | 0.04784 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277600 ave 277600 max 277600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277600 Ave neighs/atom = 138.8 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 291.992592738082, Press = -14.6918258396905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8088.3842 -8088.3842 -8164.007 -8164.007 292.66795 292.66795 23338.146 23338.146 2382.8385 2382.8385 11000 -8089.1692 -8089.1692 -8164.1952 -8164.1952 290.35838 290.35838 23352.2 23352.2 812.08741 812.08741 Loop time of 18.428 on 1 procs for 1000 steps with 2000 atoms Performance: 4.689 ns/day, 5.119 hours/ns, 54.265 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.943 | 17.943 | 17.943 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15774 | 0.15774 | 0.15774 | 0.0 | 0.86 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.31296 | 0.31296 | 0.31296 | 0.0 | 1.70 Other | | 0.01413 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277650 ave 277650 max 277650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277650 Ave neighs/atom = 138.825 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.116875752695, Press = -13.6223706212075 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8089.1692 -8089.1692 -8164.1952 -8164.1952 290.35838 290.35838 23352.2 23352.2 812.08741 812.08741 12000 -8091.1987 -8091.1987 -8168.627 -8168.627 299.65569 299.65569 23354.447 23354.447 705.87603 705.87603 Loop time of 16.8784 on 1 procs for 1000 steps with 2000 atoms Performance: 5.119 ns/day, 4.688 hours/ns, 59.247 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.473 | 16.473 | 16.473 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077728 | 0.077728 | 0.077728 | 0.0 | 0.46 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27368 | 0.27368 | 0.27368 | 0.0 | 1.62 Other | | 0.05374 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277758 ave 277758 max 277758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277758 Ave neighs/atom = 138.879 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.328402560343, Press = -10.7380666995664 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8091.1987 -8091.1987 -8168.627 -8168.627 299.65569 299.65569 23354.447 23354.447 705.87603 705.87603 13000 -8087.1118 -8087.1118 -8161.2083 -8161.2083 286.76116 286.76116 23365.924 23365.924 438.42634 438.42634 Loop time of 18.3201 on 1 procs for 1000 steps with 2000 atoms Performance: 4.716 ns/day, 5.089 hours/ns, 54.585 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.957 | 17.957 | 17.957 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056945 | 0.056945 | 0.056945 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25219 | 0.25219 | 0.25219 | 0.0 | 1.38 Other | | 0.05363 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276822 ave 276822 max 276822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276822 Ave neighs/atom = 138.411 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.222926075363, Press = -8.14977901043816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8087.1118 -8087.1118 -8161.2083 -8161.2083 286.76116 286.76116 23365.924 23365.924 438.42634 438.42634 14000 -8089.0082 -8089.0082 -8165.2112 -8165.2112 294.91358 294.91358 23358.111 23358.111 564.3696 564.3696 Loop time of 18.1134 on 1 procs for 1000 steps with 2000 atoms Performance: 4.770 ns/day, 5.031 hours/ns, 55.208 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.688 | 17.688 | 17.688 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09775 | 0.09775 | 0.09775 | 0.0 | 0.54 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.31366 | 0.31366 | 0.31366 | 0.0 | 1.73 Other | | 0.01411 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277870 ave 277870 max 277870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277870 Ave neighs/atom = 138.935 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.286424262191, Press = -10.2910028263848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8089.0082 -8089.0082 -8165.2112 -8165.2112 294.91358 294.91358 23358.111 23358.111 564.3696 564.3696 15000 -8092.6189 -8092.6189 -8166.7564 -8166.7564 286.91987 286.91987 23376.144 23376.144 -801.23306 -801.23306 Loop time of 18.8482 on 1 procs for 1000 steps with 2000 atoms Performance: 4.584 ns/day, 5.236 hours/ns, 53.055 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.513 | 18.513 | 18.513 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14773 | 0.14773 | 0.14773 | 0.0 | 0.78 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15366 | 0.15366 | 0.15366 | 0.0 | 0.82 Other | | 0.03426 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277536 ave 277536 max 277536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277536 Ave neighs/atom = 138.768 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.095707508292, Press = -11.8031178765514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8092.6189 -8092.6189 -8166.7564 -8166.7564 286.91987 286.91987 23376.144 23376.144 -801.23306 -801.23306 16000 -8090.0126 -8090.0126 -8163.1576 -8163.1576 283.07874 283.07874 23397.631 23397.631 -2069.3591 -2069.3591 Loop time of 18.2108 on 1 procs for 1000 steps with 2000 atoms Performance: 4.744 ns/day, 5.059 hours/ns, 54.913 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.724 | 17.724 | 17.724 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19843 | 0.19843 | 0.19843 | 0.0 | 1.09 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25404 | 0.25404 | 0.25404 | 0.0 | 1.39 Other | | 0.0338 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276916 ave 276916 max 276916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276916 Ave neighs/atom = 138.458 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.188367067984, Press = -7.6139431770432 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8090.0126 -8090.0126 -8163.1576 -8163.1576 283.07874 283.07874 23397.631 23397.631 -2069.3591 -2069.3591 17000 -8089.1276 -8089.1276 -8165.6123 -8165.6123 296.00359 296.00359 23389.763 23389.763 -1837.9779 -1837.9779 Loop time of 17.4895 on 1 procs for 1000 steps with 2000 atoms Performance: 4.940 ns/day, 4.858 hours/ns, 57.177 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.041 | 17.041 | 17.041 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1999 | 0.1999 | 0.1999 | 0.0 | 1.14 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21471 | 0.21471 | 0.21471 | 0.0 | 1.23 Other | | 0.03414 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277032 ave 277032 max 277032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277032 Ave neighs/atom = 138.516 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.038254204602, Press = -1.65416977085265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8089.1276 -8089.1276 -8165.6123 -8165.6123 296.00359 296.00359 23389.763 23389.763 -1837.9779 -1837.9779 18000 -8091.6761 -8091.6761 -8166.323 -8166.323 288.89101 288.89101 23352.85 23352.85 931.03873 931.03873 Loop time of 17.9902 on 1 procs for 1000 steps with 2000 atoms Performance: 4.803 ns/day, 4.997 hours/ns, 55.586 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.475 | 17.475 | 17.475 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11224 | 0.11224 | 0.11224 | 0.0 | 0.62 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.36819 | 0.36819 | 0.36819 | 0.0 | 2.05 Other | | 0.03508 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277036 ave 277036 max 277036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277036 Ave neighs/atom = 138.518 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.054107580419, Press = -2.46330212160352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8091.6761 -8091.6761 -8166.323 -8166.323 288.89101 288.89101 23352.85 23352.85 931.03873 931.03873 19000 -8089.2243 -8089.2243 -8165.267 -8165.267 294.29313 294.29313 23355.199 23355.199 1116.8606 1116.8606 Loop time of 17.6641 on 1 procs for 1000 steps with 2000 atoms Performance: 4.891 ns/day, 4.907 hours/ns, 56.612 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.187 | 17.187 | 17.187 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11817 | 0.11817 | 0.11817 | 0.0 | 0.67 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.30426 | 0.30426 | 0.30426 | 0.0 | 1.72 Other | | 0.05424 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277332 ave 277332 max 277332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277332 Ave neighs/atom = 138.666 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.933140881255, Press = -1.44942356652923 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8089.2243 -8089.2243 -8165.267 -8165.267 294.29313 294.29313 23355.199 23355.199 1116.8606 1116.8606 20000 -8089.237 -8089.237 -8164.8865 -8164.8865 292.77149 292.77149 23332.041 23332.041 2006.0202 2006.0202 Loop time of 22.5021 on 1 procs for 1000 steps with 2000 atoms Performance: 3.840 ns/day, 6.251 hours/ns, 44.440 timesteps/s 28.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.932 | 21.932 | 21.932 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12706 | 0.12706 | 0.12706 | 0.0 | 0.56 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.38234 | 0.38234 | 0.38234 | 0.0 | 1.70 Other | | 0.06066 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277322 ave 277322 max 277322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277322 Ave neighs/atom = 138.661 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.010523892334, Press = -2.94915938313611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8089.237 -8089.237 -8164.8865 -8164.8865 292.77149 292.77149 23332.041 23332.041 2006.0202 2006.0202 21000 -8090.3568 -8090.3568 -8166.6983 -8166.6983 295.44971 295.44971 23326.233 23326.233 2465.4611 2465.4611 Loop time of 22.6896 on 1 procs for 1000 steps with 2000 atoms Performance: 3.808 ns/day, 6.303 hours/ns, 44.073 timesteps/s 28.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.275 | 22.275 | 22.275 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087634 | 0.087634 | 0.087634 | 0.0 | 0.39 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.28288 | 0.28288 | 0.28288 | 0.0 | 1.25 Other | | 0.04377 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277722 ave 277722 max 277722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277722 Ave neighs/atom = 138.861 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.077519229096, Press = -6.62154965761809 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8090.3568 -8090.3568 -8166.6983 -8166.6983 295.44971 295.44971 23326.233 23326.233 2465.4611 2465.4611 22000 -8088.4447 -8088.4447 -8163.9351 -8163.9351 292.15566 292.15566 23376.961 23376.961 -740.11056 -740.11056 Loop time of 23.4558 on 1 procs for 1000 steps with 2000 atoms Performance: 3.684 ns/day, 6.515 hours/ns, 42.633 timesteps/s 28.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.877 | 22.877 | 22.877 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23793 | 0.23793 | 0.23793 | 0.0 | 1.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.27694 | 0.27694 | 0.27694 | 0.0 | 1.18 Other | | 0.06399 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277698 ave 277698 max 277698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277698 Ave neighs/atom = 138.849 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.264182086002, Press = -6.49040610773841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8088.4447 -8088.4447 -8163.9351 -8163.9351 292.15566 292.15566 23376.961 23376.961 -740.11056 -740.11056 23000 -8084.0922 -8084.0922 -8162.3218 -8162.3218 302.75681 302.75681 23393.062 23393.062 -1650.872 -1650.872 Loop time of 23.1145 on 1 procs for 1000 steps with 2000 atoms Performance: 3.738 ns/day, 6.421 hours/ns, 43.263 timesteps/s 28.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.661 | 22.661 | 22.661 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11732 | 0.11732 | 0.11732 | 0.0 | 0.51 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.29242 | 0.29242 | 0.29242 | 0.0 | 1.27 Other | | 0.04376 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277392 ave 277392 max 277392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277392 Ave neighs/atom = 138.696 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.340206202454, Press = -2.99767226342543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8084.0922 -8084.0922 -8162.3218 -8162.3218 302.75681 302.75681 23393.062 23393.062 -1650.872 -1650.872 24000 -8089.6133 -8089.6133 -8164.2092 -8164.2092 288.69389 288.69389 23372.399 23372.399 -209.24925 -209.24925 Loop time of 23.3267 on 1 procs for 1000 steps with 2000 atoms Performance: 3.704 ns/day, 6.480 hours/ns, 42.869 timesteps/s 28.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.661 | 22.661 | 22.661 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13796 | 0.13796 | 0.13796 | 0.0 | 0.59 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.39385 | 0.39385 | 0.39385 | 0.0 | 1.69 Other | | 0.1343 | | | 0.58 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277276 ave 277276 max 277276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277276 Ave neighs/atom = 138.638 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.488340450874, Press = -1.56674134216071 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8089.6133 -8089.6133 -8164.2092 -8164.2092 288.69389 288.69389 23372.399 23372.399 -209.24925 -209.24925 25000 -8084.8385 -8084.8385 -8163.6671 -8163.6671 305.07451 305.07451 23362.972 23362.972 531.59129 531.59129 Loop time of 23.0799 on 1 procs for 1000 steps with 2000 atoms Performance: 3.744 ns/day, 6.411 hours/ns, 43.328 timesteps/s 28.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.632 | 22.632 | 22.632 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16834 | 0.16834 | 0.16834 | 0.0 | 0.73 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23581 | 0.23581 | 0.23581 | 0.0 | 1.02 Other | | 0.04399 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277270 ave 277270 max 277270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277270 Ave neighs/atom = 138.635 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.622015630251, Press = -0.873671885931336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8084.8385 -8084.8385 -8163.6671 -8163.6671 305.07451 305.07451 23362.972 23362.972 531.59129 531.59129 26000 -8089.7226 -8089.7226 -8163.4521 -8163.4521 285.34057 285.34057 23352.608 23352.608 872.44404 872.44404 Loop time of 23.6872 on 1 procs for 1000 steps with 2000 atoms Performance: 3.648 ns/day, 6.580 hours/ns, 42.217 timesteps/s 28.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.197 | 23.197 | 23.197 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11936 | 0.11936 | 0.11936 | 0.0 | 0.50 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.35639 | 0.35639 | 0.35639 | 0.0 | 1.50 Other | | 0.01453 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277514 ave 277514 max 277514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277514 Ave neighs/atom = 138.757 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.712076421175, Press = -1.86400628183685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8089.7226 -8089.7226 -8163.4521 -8163.4521 285.34057 285.34057 23352.608 23352.608 872.44404 872.44404 27000 -8085.0838 -8085.0838 -8164.2789 -8164.2789 306.49298 306.49298 23345.142 23345.142 1613.3467 1613.3467 Loop time of 22.7016 on 1 procs for 1000 steps with 2000 atoms Performance: 3.806 ns/day, 6.306 hours/ns, 44.050 timesteps/s 29.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.223 | 22.223 | 22.223 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1187 | 0.1187 | 0.1187 | 0.0 | 0.52 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.30546 | 0.30546 | 0.30546 | 0.0 | 1.35 Other | | 0.05433 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277592 ave 277592 max 277592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277592 Ave neighs/atom = 138.796 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.878359509428, Press = -3.6407071560287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8085.0838 -8085.0838 -8164.2789 -8164.2789 306.49298 306.49298 23345.142 23345.142 1613.3467 1613.3467 28000 -8087.9286 -8087.9286 -8166.3415 -8166.3415 303.46623 303.46623 23354.444 23354.444 803.36007 803.36007 Loop time of 23.4825 on 1 procs for 1000 steps with 2000 atoms Performance: 3.679 ns/day, 6.523 hours/ns, 42.585 timesteps/s 28.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.873 | 22.873 | 22.873 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089087 | 0.089087 | 0.089087 | 0.0 | 0.38 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.45516 | 0.45516 | 0.45516 | 0.0 | 1.94 Other | | 0.06563 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277712 ave 277712 max 277712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277712 Ave neighs/atom = 138.856 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.921360008314, Press = -5.06291863604575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8087.9286 -8087.9286 -8166.3415 -8166.3415 303.46623 303.46623 23354.444 23354.444 803.36007 803.36007 29000 -8093.9056 -8093.9056 -8167.4819 -8167.4819 284.74794 284.74794 23363.239 23363.239 -17.311726 -17.311726 Loop time of 23.3811 on 1 procs for 1000 steps with 2000 atoms Performance: 3.695 ns/day, 6.495 hours/ns, 42.770 timesteps/s 27.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.795 | 22.795 | 22.795 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15802 | 0.15802 | 0.15802 | 0.0 | 0.68 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.33381 | 0.33381 | 0.33381 | 0.0 | 1.43 Other | | 0.09412 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277308 ave 277308 max 277308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277308 Ave neighs/atom = 138.654 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.885745643507, Press = -5.7564462143205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8093.9056 -8093.9056 -8167.4819 -8167.4819 284.74794 284.74794 23363.239 23363.239 -17.311726 -17.311726 30000 -8087.6311 -8087.6311 -8164.0313 -8164.0313 295.67663 295.67663 23379.72 23379.72 -859.87066 -859.87066 Loop time of 22.2747 on 1 procs for 1000 steps with 2000 atoms Performance: 3.879 ns/day, 6.187 hours/ns, 44.894 timesteps/s 29.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.637 | 21.637 | 21.637 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12842 | 0.12842 | 0.12842 | 0.0 | 0.58 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.45495 | 0.45495 | 0.45495 | 0.0 | 2.04 Other | | 0.05443 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277294 ave 277294 max 277294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277294 Ave neighs/atom = 138.647 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.840096983963, Press = -2.74028892018382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8087.6311 -8087.6311 -8164.0313 -8164.0313 295.67663 295.67663 23379.72 23379.72 -859.87066 -859.87066 31000 -8091.5606 -8091.5606 -8166.8017 -8166.8017 291.19074 291.19074 23376.84 23376.84 -951.16116 -951.16116 Loop time of 21.1043 on 1 procs for 1000 steps with 2000 atoms Performance: 4.094 ns/day, 5.862 hours/ns, 47.384 timesteps/s 30.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.54 | 20.54 | 20.54 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1373 | 0.1373 | 0.1373 | 0.0 | 0.65 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.39329 | 0.39329 | 0.39329 | 0.0 | 1.86 Other | | 0.03384 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277270 ave 277270 max 277270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277270 Ave neighs/atom = 138.635 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.769960348415, Press = -2.10905310218041 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8091.5606 -8091.5606 -8166.8017 -8166.8017 291.19074 291.19074 23376.84 23376.84 -951.16116 -951.16116 32000 -8086.9187 -8086.9187 -8162.7286 -8162.7286 293.39214 293.39214 23365.002 23365.002 300.11686 300.11686 Loop time of 21.4426 on 1 procs for 1000 steps with 2000 atoms Performance: 4.029 ns/day, 5.956 hours/ns, 46.636 timesteps/s 30.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.906 | 20.906 | 20.906 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11867 | 0.11867 | 0.11867 | 0.0 | 0.55 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.35344 | 0.35344 | 0.35344 | 0.0 | 1.65 Other | | 0.06407 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277158 ave 277158 max 277158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277158 Ave neighs/atom = 138.579 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.73447707668, Press = -2.03775039112836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8086.9187 -8086.9187 -8162.7286 -8162.7286 293.39214 293.39214 23365.002 23365.002 300.11686 300.11686 33000 -8091.7842 -8091.7842 -8166.8768 -8166.8768 290.61608 290.61608 23362.943 23362.943 -145.93534 -145.93534 Loop time of 20.847 on 1 procs for 1000 steps with 2000 atoms Performance: 4.144 ns/day, 5.791 hours/ns, 47.969 timesteps/s 31.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.322 | 20.322 | 20.322 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12787 | 0.12787 | 0.12787 | 0.0 | 0.61 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.36252 | 0.36252 | 0.36252 | 0.0 | 1.74 Other | | 0.03423 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277680 ave 277680 max 277680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277680 Ave neighs/atom = 138.84 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.661680030788, Press = -2.2840211392511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8091.7842 -8091.7842 -8166.8768 -8166.8768 290.61608 290.61608 23362.943 23362.943 -145.93534 -145.93534 34000 -8085.81 -8085.81 -8162.4547 -8162.4547 296.62316 296.62316 23377.518 23377.518 -540.50945 -540.50945 Loop time of 21.6058 on 1 procs for 1000 steps with 2000 atoms Performance: 3.999 ns/day, 6.002 hours/ns, 46.284 timesteps/s 30.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.221 | 21.221 | 21.221 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097605 | 0.097605 | 0.097605 | 0.0 | 0.45 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27316 | 0.27316 | 0.27316 | 0.0 | 1.26 Other | | 0.01396 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277310 ave 277310 max 277310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277310 Ave neighs/atom = 138.655 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.685403403461, Press = -1.18016306950027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8085.81 -8085.81 -8162.4547 -8162.4547 296.62316 296.62316 23377.518 23377.518 -540.50945 -540.50945 35000 -8090.38 -8090.38 -8165.3457 -8165.3457 290.125 290.125 23375.605 23375.605 -786.13943 -786.13943 Loop time of 20.8013 on 1 procs for 1000 steps with 2000 atoms Performance: 4.154 ns/day, 5.778 hours/ns, 48.074 timesteps/s 31.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.246 | 20.246 | 20.246 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13724 | 0.13724 | 0.13724 | 0.0 | 0.66 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.33428 | 0.33428 | 0.33428 | 0.0 | 1.61 Other | | 0.08416 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277174 ave 277174 max 277174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277174 Ave neighs/atom = 138.587 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.779562340984, Press = -1.13091865234194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8090.38 -8090.38 -8165.3457 -8165.3457 290.125 290.125 23375.605 23375.605 -786.13943 -786.13943 36000 -8088.9193 -8088.9193 -8165.0531 -8165.0531 294.6454 294.6454 23354.173 23354.173 735.57879 735.57879 Loop time of 19.0215 on 1 procs for 1000 steps with 2000 atoms Performance: 4.542 ns/day, 5.284 hours/ns, 52.572 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.538 | 18.538 | 18.538 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19729 | 0.19729 | 0.19729 | 0.0 | 1.04 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.25247 | 0.25247 | 0.25247 | 0.0 | 1.33 Other | | 0.03355 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277164 ave 277164 max 277164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277164 Ave neighs/atom = 138.582 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.825151157344, Press = -0.573879807841722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8088.9193 -8088.9193 -8165.0531 -8165.0531 294.6454 294.6454 23354.173 23354.173 735.57879 735.57879 37000 -8089.5417 -8089.5417 -8166.0612 -8166.0612 296.13815 296.13815 23335.264 23335.264 1900.0102 1900.0102 Loop time of 19.1494 on 1 procs for 1000 steps with 2000 atoms Performance: 4.512 ns/day, 5.319 hours/ns, 52.221 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.744 | 18.744 | 18.744 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097681 | 0.097681 | 0.097681 | 0.0 | 0.51 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.29374 | 0.29374 | 0.29374 | 0.0 | 1.53 Other | | 0.01373 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277198 ave 277198 max 277198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277198 Ave neighs/atom = 138.599 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.852625527225, Press = -0.305825430093132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8089.5417 -8089.5417 -8166.0612 -8166.0612 296.13815 296.13815 23335.264 23335.264 1900.0102 1900.0102 38000 -8088.5684 -8088.5684 -8163.3061 -8163.3061 289.24277 289.24277 23297.682 23297.682 4702.1533 4702.1533 Loop time of 19.9924 on 1 procs for 1000 steps with 2000 atoms Performance: 4.322 ns/day, 5.553 hours/ns, 50.019 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.581 | 19.581 | 19.581 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19996 | 0.19996 | 0.19996 | 0.0 | 1.00 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.1968 | 0.1968 | 0.1968 | 0.0 | 0.98 Other | | 0.01463 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277642 ave 277642 max 277642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277642 Ave neighs/atom = 138.821 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.767674293809, Press = -2.20531087654499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8088.5684 -8088.5684 -8163.3061 -8163.3061 289.24277 289.24277 23297.682 23297.682 4702.1533 4702.1533 39000 -8091.2397 -8091.2397 -8167.0629 -8167.0629 293.44352 293.44352 23338.106 23338.106 1720.5129 1720.5129 Loop time of 19.2586 on 1 procs for 1000 steps with 2000 atoms Performance: 4.486 ns/day, 5.350 hours/ns, 51.925 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.742 | 18.742 | 18.742 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060951 | 0.060951 | 0.060951 | 0.0 | 0.32 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.4203 | 0.4203 | 0.4203 | 0.0 | 2.18 Other | | 0.03557 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278390 ave 278390 max 278390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278390 Ave neighs/atom = 139.195 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.78518152497, Press = -2.83225791885882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8091.2397 -8091.2397 -8167.0629 -8167.0629 293.44352 293.44352 23338.106 23338.106 1720.5129 1720.5129 40000 -8089.0968 -8089.0968 -8163.7499 -8163.7499 288.91541 288.91541 23378.549 23378.549 -1036.1482 -1036.1482 Loop time of 18.6227 on 1 procs for 1000 steps with 2000 atoms Performance: 4.639 ns/day, 5.173 hours/ns, 53.698 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.172 | 18.172 | 18.172 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06071 | 0.06071 | 0.06071 | 0.0 | 0.33 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.33466 | 0.33466 | 0.33466 | 0.0 | 1.80 Other | | 0.05523 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277454 ave 277454 max 277454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277454 Ave neighs/atom = 138.727 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.758048667355, Press = -2.8067922569671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8089.0968 -8089.0968 -8163.7499 -8163.7499 288.91541 288.91541 23378.549 23378.549 -1036.1482 -1036.1482 41000 -8089.6188 -8089.6188 -8163.7033 -8163.7033 286.71465 286.71465 23388.382 23388.382 -1402.3647 -1402.3647 Loop time of 18.2703 on 1 procs for 1000 steps with 2000 atoms Performance: 4.729 ns/day, 5.075 hours/ns, 54.734 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.763 | 17.763 | 17.763 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15908 | 0.15908 | 0.15908 | 0.0 | 0.87 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25379 | 0.25379 | 0.25379 | 0.0 | 1.39 Other | | 0.09403 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277354 ave 277354 max 277354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277354 Ave neighs/atom = 138.677 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.688807671379, Press = -1.80948770434871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8089.6188 -8089.6188 -8163.7033 -8163.7033 286.71465 286.71465 23388.382 23388.382 -1402.3647 -1402.3647 42000 -8089.6472 -8089.6472 -8164.8692 -8164.8692 291.1167 291.1167 23374.563 23374.563 -883.19482 -883.19482 Loop time of 16.9604 on 1 procs for 1000 steps with 2000 atoms Performance: 5.094 ns/day, 4.711 hours/ns, 58.961 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.51 | 16.51 | 16.51 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060024 | 0.060024 | 0.060024 | 0.0 | 0.35 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.35506 | 0.35506 | 0.35506 | 0.0 | 2.09 Other | | 0.03524 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277018 ave 277018 max 277018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277018 Ave neighs/atom = 138.509 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.687044185567, Press = -1.47745057210014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8089.6472 -8089.6472 -8164.8692 -8164.8692 291.1167 291.1167 23374.563 23374.563 -883.19482 -883.19482 43000 -8089.325 -8089.325 -8164.8606 -8164.8606 292.33027 292.33027 23382.277 23382.277 -1032.2423 -1032.2423 Loop time of 18.6412 on 1 procs for 1000 steps with 2000 atoms Performance: 4.635 ns/day, 5.178 hours/ns, 53.645 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.098 | 18.098 | 18.098 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17962 | 0.17962 | 0.17962 | 0.0 | 0.96 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.32845 | 0.32845 | 0.32845 | 0.0 | 1.76 Other | | 0.0347 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277380 ave 277380 max 277380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277380 Ave neighs/atom = 138.69 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.668582866312, Press = -2.09296816765083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8089.325 -8089.325 -8164.8606 -8164.8606 292.33027 292.33027 23382.277 23382.277 -1032.2423 -1032.2423 44000 -8089.3812 -8089.3812 -8163.8396 -8163.8396 288.16146 288.16146 23395.26 23395.26 -2290.1005 -2290.1005 Loop time of 17.3464 on 1 procs for 1000 steps with 2000 atoms Performance: 4.981 ns/day, 4.818 hours/ns, 57.649 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.915 | 16.915 | 16.915 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11976 | 0.11976 | 0.11976 | 0.0 | 0.69 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23662 | 0.23662 | 0.23662 | 0.0 | 1.36 Other | | 0.07465 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277160 ave 277160 max 277160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277160 Ave neighs/atom = 138.58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.703032133837, Press = -1.53092348095361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8089.3812 -8089.3812 -8163.8396 -8163.8396 288.16146 288.16146 23395.26 23395.26 -2290.1005 -2290.1005 45000 -8086.4788 -8086.4788 -8162.8 -8162.8 295.37073 295.37073 23392.42 23392.42 -1745.0638 -1745.0638 Loop time of 16.5254 on 1 procs for 1000 steps with 2000 atoms Performance: 5.228 ns/day, 4.590 hours/ns, 60.513 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.048 | 16.048 | 16.048 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17111 | 0.17111 | 0.17111 | 0.0 | 1.04 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25229 | 0.25229 | 0.25229 | 0.0 | 1.53 Other | | 0.05388 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277228 ave 277228 max 277228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277228 Ave neighs/atom = 138.614 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.729574542026, Press = -0.341998269498628 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8086.4788 -8086.4788 -8162.8 -8162.8 295.37073 295.37073 23392.42 23392.42 -1745.0638 -1745.0638 46000 -8089.488 -8089.488 -8165.4105 -8165.4105 293.82786 293.82786 23382.289 23382.289 -1455.6964 -1455.6964 Loop time of 18.0432 on 1 procs for 1000 steps with 2000 atoms Performance: 4.789 ns/day, 5.012 hours/ns, 55.423 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.555 | 17.555 | 17.555 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17752 | 0.17752 | 0.17752 | 0.0 | 0.98 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.27291 | 0.27291 | 0.27291 | 0.0 | 1.51 Other | | 0.03774 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277152 ave 277152 max 277152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277152 Ave neighs/atom = 138.576 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.810543496139, Press = 0.27244449931672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8089.488 -8089.488 -8165.4105 -8165.4105 293.82786 293.82786 23382.289 23382.289 -1455.6964 -1455.6964 47000 -8085.6313 -8085.6313 -8162.5667 -8162.5667 297.74809 297.74809 23348.657 23348.657 1083.2832 1083.2832 Loop time of 21.1286 on 1 procs for 1000 steps with 2000 atoms Performance: 4.089 ns/day, 5.869 hours/ns, 47.329 timesteps/s 30.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.516 | 20.516 | 20.516 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27686 | 0.27686 | 0.27686 | 0.0 | 1.31 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.00 Modify | 0.27161 | 0.27161 | 0.27161 | 0.0 | 1.29 Other | | 0.06368 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277170 ave 277170 max 277170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277170 Ave neighs/atom = 138.585 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.846617695075, Press = 1.42497415586806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8085.6313 -8085.6313 -8162.5667 -8162.5667 297.74809 297.74809 23348.657 23348.657 1083.2832 1083.2832 48000 -8091.1539 -8091.1539 -8165.7025 -8165.7025 288.51094 288.51094 23330.579 23330.579 2208.7738 2208.7738 Loop time of 19.9959 on 1 procs for 1000 steps with 2000 atoms Performance: 4.321 ns/day, 5.554 hours/ns, 50.010 timesteps/s 32.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.471 | 19.471 | 19.471 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16817 | 0.16817 | 0.16817 | 0.0 | 0.84 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27737 | 0.27737 | 0.27737 | 0.0 | 1.39 Other | | 0.07921 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277814 ave 277814 max 277814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277814 Ave neighs/atom = 138.907 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.917958940211, Press = -0.615338175628863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8091.1539 -8091.1539 -8165.7025 -8165.7025 288.51094 288.51094 23330.579 23330.579 2208.7738 2208.7738 49000 -8089.5875 -8089.5875 -8163.7539 -8163.7539 287.03159 287.03159 23358.134 23358.134 314.16138 314.16138 Loop time of 19.8996 on 1 procs for 1000 steps with 2000 atoms Performance: 4.342 ns/day, 5.528 hours/ns, 50.252 timesteps/s 32.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.363 | 19.363 | 19.363 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14816 | 0.14816 | 0.14816 | 0.0 | 0.74 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.35408 | 0.35408 | 0.35408 | 0.0 | 1.78 Other | | 0.03395 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277780 ave 277780 max 277780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277780 Ave neighs/atom = 138.89 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.907818798303, Press = -1.47803546776467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8089.5875 -8089.5875 -8163.7539 -8163.7539 287.03159 287.03159 23358.134 23358.134 314.16138 314.16138 50000 -8092.3447 -8092.3447 -8167.0572 -8167.0572 289.14486 289.14486 23359.974 23359.974 82.792371 82.792371 Loop time of 18.8569 on 1 procs for 1000 steps with 2000 atoms Performance: 4.582 ns/day, 5.238 hours/ns, 53.031 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.393 | 18.393 | 18.393 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21735 | 0.21735 | 0.21735 | 0.0 | 1.15 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23323 | 0.23323 | 0.23323 | 0.0 | 1.24 Other | | 0.01355 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277614 ave 277614 max 277614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277614 Ave neighs/atom = 138.807 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.913334116972, Press = -1.82179926944457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8092.3447 -8092.3447 -8167.0572 -8167.0572 289.14486 289.14486 23359.974 23359.974 82.792371 82.792371 51000 -8086.3212 -8086.3212 -8161.639 -8161.639 291.48766 291.48766 23377.806 23377.806 -521.16778 -521.16778 Loop time of 19.2289 on 1 procs for 1000 steps with 2000 atoms Performance: 4.493 ns/day, 5.341 hours/ns, 52.005 timesteps/s 33.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.864 | 18.864 | 18.864 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077644 | 0.077644 | 0.077644 | 0.0 | 0.40 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.25339 | 0.25339 | 0.25339 | 0.0 | 1.32 Other | | 0.03388 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277262 ave 277262 max 277262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277262 Ave neighs/atom = 138.631 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.928396481687, Press = -2.43332599428658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8086.3212 -8086.3212 -8161.639 -8161.639 291.48766 291.48766 23377.806 23377.806 -521.16778 -521.16778 52000 -8091.3926 -8091.3926 -8165.5158 -8165.5158 286.8643 286.8643 23429.219 23429.219 -4395.3735 -4395.3735 Loop time of 18.8945 on 1 procs for 1000 steps with 2000 atoms Performance: 4.573 ns/day, 5.248 hours/ns, 52.925 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.508 | 18.508 | 18.508 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14952 | 0.14952 | 0.14952 | 0.0 | 0.79 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22329 | 0.22329 | 0.22329 | 0.0 | 1.18 Other | | 0.01354 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277526 ave 277526 max 277526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277526 Ave neighs/atom = 138.763 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.920507158252, Press = -2.35721411726185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8091.3926 -8091.3926 -8165.5158 -8165.5158 286.8643 286.8643 23429.219 23429.219 -4395.3735 -4395.3735 53000 -8087.2867 -8087.2867 -8163.4549 -8163.4549 294.77893 294.77893 23408.966 23408.966 -2535.6107 -2535.6107 Loop time of 18.2907 on 1 procs for 1000 steps with 2000 atoms Performance: 4.724 ns/day, 5.081 hours/ns, 54.673 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.991 | 17.991 | 17.991 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076202 | 0.076202 | 0.076202 | 0.0 | 0.42 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19019 | 0.19019 | 0.19019 | 0.0 | 1.04 Other | | 0.03365 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276656 ave 276656 max 276656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276656 Ave neighs/atom = 138.328 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.918629135393, Press = -0.34743081013514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8087.2867 -8087.2867 -8163.4549 -8163.4549 294.77893 294.77893 23408.966 23408.966 -2535.6107 -2535.6107 54000 -8091.0811 -8091.0811 -8167.1122 -8167.1122 294.24799 294.24799 23373.74 23373.74 -849.45461 -849.45461 Loop time of 18.6443 on 1 procs for 1000 steps with 2000 atoms Performance: 4.634 ns/day, 5.179 hours/ns, 53.636 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.142 | 18.142 | 18.142 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07636 | 0.07636 | 0.07636 | 0.0 | 0.41 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.33171 | 0.33171 | 0.33171 | 0.0 | 1.78 Other | | 0.09426 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276912 ave 276912 max 276912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276912 Ave neighs/atom = 138.456 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.916230025341, Press = 0.182245545930771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8091.0811 -8091.0811 -8167.1122 -8167.1122 294.24799 294.24799 23373.74 23373.74 -849.45461 -849.45461 55000 -8089.0208 -8089.0208 -8166.3359 -8166.3359 299.21718 299.21718 23368.17 23368.17 -337.23188 -337.23188 Loop time of 18.108 on 1 procs for 1000 steps with 2000 atoms Performance: 4.771 ns/day, 5.030 hours/ns, 55.224 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.521 | 17.521 | 17.521 | 0.0 | 96.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097461 | 0.097461 | 0.097461 | 0.0 | 0.54 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.39594 | 0.39594 | 0.39594 | 0.0 | 2.19 Other | | 0.094 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277136 ave 277136 max 277136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277136 Ave neighs/atom = 138.568 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.933155485413, Press = 0.239282408461157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8089.0208 -8089.0208 -8166.3359 -8166.3359 299.21718 299.21718 23368.17 23368.17 -337.23188 -337.23188 56000 -8088.5884 -8088.5884 -8166.272 -8166.272 300.64394 300.64394 23333.36 23333.36 2181.0637 2181.0637 Loop time of 18.5195 on 1 procs for 1000 steps with 2000 atoms Performance: 4.665 ns/day, 5.144 hours/ns, 53.997 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.118 | 18.118 | 18.118 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11589 | 0.11589 | 0.11589 | 0.0 | 0.63 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.27198 | 0.27198 | 0.27198 | 0.0 | 1.47 Other | | 0.0135 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277196 ave 277196 max 277196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277196 Ave neighs/atom = 138.598 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.924999169752, Press = 0.469836145342063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8088.5884 -8088.5884 -8166.272 -8166.272 300.64394 300.64394 23333.36 23333.36 2181.0637 2181.0637 57000 -8091.0182 -8091.0182 -8166.4466 -8166.4466 291.91551 291.91551 23345.158 23345.158 880.12792 880.12792 Loop time of 18.8977 on 1 procs for 1000 steps with 2000 atoms Performance: 4.572 ns/day, 5.249 hours/ns, 52.917 timesteps/s 33.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.275 | 18.275 | 18.275 | 0.0 | 96.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23739 | 0.23739 | 0.23739 | 0.0 | 1.26 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.33194 | 0.33194 | 0.33194 | 0.0 | 1.76 Other | | 0.05358 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277606 ave 277606 max 277606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277606 Ave neighs/atom = 138.803 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.948975060835, Press = -0.636464402200929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8091.0182 -8091.0182 -8166.4466 -8166.4466 291.91551 291.91551 23345.158 23345.158 880.12792 880.12792 58000 -8087.4573 -8087.4573 -8163.3983 -8163.3983 293.89977 293.89977 23366.031 23366.031 148.77881 148.77881 Loop time of 18.4485 on 1 procs for 1000 steps with 2000 atoms Performance: 4.683 ns/day, 5.125 hours/ns, 54.205 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.992 | 17.992 | 17.992 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097944 | 0.097944 | 0.097944 | 0.0 | 0.53 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.32471 | 0.32471 | 0.32471 | 0.0 | 1.76 Other | | 0.03428 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277582 ave 277582 max 277582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277582 Ave neighs/atom = 138.791 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.921128646298, Press = -1.13522723509624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8087.4573 -8087.4573 -8163.3983 -8163.3983 293.89977 293.89977 23366.031 23366.031 148.77881 148.77881 59000 -8088.5207 -8088.5207 -8163.6715 -8163.6715 290.84132 290.84132 23383.475 23383.475 -1087.5636 -1087.5636 Loop time of 18.8606 on 1 procs for 1000 steps with 2000 atoms Performance: 4.581 ns/day, 5.239 hours/ns, 53.021 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.374 | 18.374 | 18.374 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1368 | 0.1368 | 0.1368 | 0.0 | 0.73 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.27292 | 0.27292 | 0.27292 | 0.0 | 1.45 Other | | 0.07646 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277444 ave 277444 max 277444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277444 Ave neighs/atom = 138.722 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.892864569945, Press = -1.17211105335803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8088.5207 -8088.5207 -8163.6715 -8163.6715 290.84132 290.84132 23383.475 23383.475 -1087.5636 -1087.5636 60000 -8089.1633 -8089.1633 -8166.2306 -8166.2306 298.25826 298.25826 23378.765 23378.765 -837.62777 -837.62777 Loop time of 18.3696 on 1 procs for 1000 steps with 2000 atoms Performance: 4.703 ns/day, 5.103 hours/ns, 54.438 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.965 | 17.965 | 17.965 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15681 | 0.15681 | 0.15681 | 0.0 | 0.85 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.2342 | 0.2342 | 0.2342 | 0.0 | 1.27 Other | | 0.01344 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277216 ave 277216 max 277216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277216 Ave neighs/atom = 138.608 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.885663530029, Press = -0.160137417693914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8089.1633 -8089.1633 -8166.2306 -8166.2306 298.25826 298.25826 23378.765 23378.765 -837.62777 -837.62777 61000 -8083.947 -8083.947 -8162.5951 -8162.5951 304.37642 304.37642 23392.035 23392.035 -1595.1413 -1595.1413 Loop time of 16.2729 on 1 procs for 1000 steps with 2000 atoms Performance: 5.309 ns/day, 4.520 hours/ns, 61.452 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.935 | 15.935 | 15.935 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076655 | 0.076655 | 0.076655 | 0.0 | 0.47 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.24804 | 0.24804 | 0.24804 | 0.0 | 1.52 Other | | 0.01359 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277000 ave 277000 max 277000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277000 Ave neighs/atom = 138.5 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.931402863339, Press = 1.05016330276694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8083.947 -8083.947 -8162.5951 -8162.5951 304.37642 304.37642 23392.035 23392.035 -1595.1413 -1595.1413 62000 -8088.5054 -8088.5054 -8162.632 -8162.632 286.87751 286.87751 23330.71 23330.71 2499.0165 2499.0165 Loop time of 17.5782 on 1 procs for 1000 steps with 2000 atoms Performance: 4.915 ns/day, 4.883 hours/ns, 56.889 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.176 | 17.176 | 17.176 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076282 | 0.076282 | 0.076282 | 0.0 | 0.43 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23195 | 0.23195 | 0.23195 | 0.0 | 1.32 Other | | 0.09355 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277302 ave 277302 max 277302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277302 Ave neighs/atom = 138.651 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.941826162471, Press = 1.06883839970674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8088.5054 -8088.5054 -8162.632 -8162.632 286.87751 286.87751 23330.71 23330.71 2499.0165 2499.0165 63000 -8092.2141 -8092.2141 -8167.424 -8167.424 291.07022 291.07022 23333.144 23333.144 2041.0192 2041.0192 Loop time of 18.7248 on 1 procs for 1000 steps with 2000 atoms Performance: 4.614 ns/day, 5.201 hours/ns, 53.405 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.356 | 18.356 | 18.356 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099653 | 0.099653 | 0.099653 | 0.0 | 0.53 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19409 | 0.19409 | 0.19409 | 0.0 | 1.04 Other | | 0.07464 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277980 ave 277980 max 277980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277980 Ave neighs/atom = 138.99 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.929042666447, Press = -0.644950875818469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8092.2141 -8092.2141 -8167.424 -8167.424 291.07022 291.07022 23333.144 23333.144 2041.0192 2041.0192 64000 -8088.308 -8088.308 -8165.3691 -8165.3691 298.23429 298.23429 23349.431 23349.431 1124.7044 1124.7044 Loop time of 18.605 on 1 procs for 1000 steps with 2000 atoms Performance: 4.644 ns/day, 5.168 hours/ns, 53.749 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.101 | 18.101 | 18.101 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17727 | 0.17727 | 0.17727 | 0.0 | 0.95 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29311 | 0.29311 | 0.29311 | 0.0 | 1.58 Other | | 0.03395 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277412 ave 277412 max 277412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277412 Ave neighs/atom = 138.706 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.888083385792, Press = -0.918956120095489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8088.308 -8088.308 -8165.3691 -8165.3691 298.23429 298.23429 23349.431 23349.431 1124.7044 1124.7044 65000 -8091.3198 -8091.3198 -8166.0285 -8166.0285 289.13014 289.13014 23357.551 23357.551 472.19149 472.19149 Loop time of 15.3176 on 1 procs for 1000 steps with 2000 atoms Performance: 5.641 ns/day, 4.255 hours/ns, 65.284 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.866 | 14.866 | 14.866 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10676 | 0.10676 | 0.10676 | 0.0 | 0.70 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3117 | 0.3117 | 0.3117 | 0.0 | 2.03 Other | | 0.03332 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277482 ave 277482 max 277482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277482 Ave neighs/atom = 138.741 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.896526694788, Press = -1.34829431982992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8091.3198 -8091.3198 -8166.0285 -8166.0285 289.13014 289.13014 23357.551 23357.551 472.19149 472.19149 66000 -8088.1939 -8088.1939 -8162.6863 -8162.6863 288.29322 288.29322 23407.431 23407.431 -2610.291 -2610.291 Loop time of 16.4951 on 1 procs for 1000 steps with 2000 atoms Performance: 5.238 ns/day, 4.582 hours/ns, 60.624 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.163 | 16.163 | 16.163 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096592 | 0.096592 | 0.096592 | 0.0 | 0.59 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.22176 | 0.22176 | 0.22176 | 0.0 | 1.34 Other | | 0.01355 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277314 ave 277314 max 277314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277314 Ave neighs/atom = 138.657 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.846413591018, Press = -1.91482419883148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8088.1939 -8088.1939 -8162.6863 -8162.6863 288.29322 288.29322 23407.431 23407.431 -2610.291 -2610.291 67000 -8089.9051 -8089.9051 -8165.8131 -8165.8131 293.77175 293.77175 23443.749 23443.749 -5637.9336 -5637.9336 Loop time of 15.259 on 1 procs for 1000 steps with 2000 atoms Performance: 5.662 ns/day, 4.239 hours/ns, 65.535 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.897 | 14.897 | 14.897 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096044 | 0.096044 | 0.096044 | 0.0 | 0.63 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.19253 | 0.19253 | 0.19253 | 0.0 | 1.26 Other | | 0.07363 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277008 ave 277008 max 277008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277008 Ave neighs/atom = 138.504 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.854999826647, Press = -0.350672777840875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8089.9051 -8089.9051 -8165.8131 -8165.8131 293.77175 293.77175 23443.749 23443.749 -5637.9336 -5637.9336 68000 -8088.0345 -8088.0345 -8163.4404 -8163.4404 291.82838 291.82838 23388.847 23388.847 -1599.6938 -1599.6938 Loop time of 13.8625 on 1 procs for 1000 steps with 2000 atoms Performance: 6.233 ns/day, 3.851 hours/ns, 72.137 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.51 | 13.51 | 13.51 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056554 | 0.056554 | 0.056554 | 0.0 | 0.41 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.26214 | 0.26214 | 0.26214 | 0.0 | 1.89 Other | | 0.03388 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276416 ave 276416 max 276416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276416 Ave neighs/atom = 138.208 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.836649095628, Press = -0.252781134373286 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8088.0345 -8088.0345 -8163.4404 -8163.4404 291.82838 291.82838 23388.847 23388.847 -1599.6938 -1599.6938 69000 -8091.5097 -8091.5097 -8165.8138 -8165.8138 287.56456 287.56456 23361.626 23361.626 -269.07699 -269.07699 Loop time of 14.9411 on 1 procs for 1000 steps with 2000 atoms Performance: 5.783 ns/day, 4.150 hours/ns, 66.930 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.697 | 14.697 | 14.697 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076797 | 0.076797 | 0.076797 | 0.0 | 0.51 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15357 | 0.15357 | 0.15357 | 0.0 | 1.03 Other | | 0.01405 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5470 ave 5470 max 5470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277290 ave 277290 max 277290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277290 Ave neighs/atom = 138.645 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.8155311547, Press = -0.0404376640962043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8091.5097 -8091.5097 -8165.8138 -8165.8138 287.56456 287.56456 23361.626 23361.626 -269.07699 -269.07699 70000 -8086.1558 -8086.1558 -8162.9009 -8162.9009 297.01117 297.01117 23368.8 23368.8 31.234539 31.234539 Loop time of 14.4477 on 1 procs for 1000 steps with 2000 atoms Performance: 5.980 ns/day, 4.013 hours/ns, 69.215 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.169 | 14.169 | 14.169 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056318 | 0.056318 | 0.056318 | 0.0 | 0.39 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20888 | 0.20888 | 0.20888 | 0.0 | 1.45 Other | | 0.01367 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277560 ave 277560 max 277560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277560 Ave neighs/atom = 138.78 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.831007812163, Press = 0.196179554342901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8086.1558 -8086.1558 -8162.9009 -8162.9009 297.01117 297.01117 23368.8 23368.8 31.234539 31.234539 71000 -8089.515 -8089.515 -8164.2833 -8164.2833 289.36119 289.36119 23365.925 23365.925 22.556683 22.556683 Loop time of 14.7863 on 1 procs for 1000 steps with 2000 atoms Performance: 5.843 ns/day, 4.107 hours/ns, 67.630 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.444 | 14.444 | 14.444 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11628 | 0.11628 | 0.11628 | 0.0 | 0.79 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.21313 | 0.21313 | 0.21313 | 0.0 | 1.44 Other | | 0.01336 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277212 ave 277212 max 277212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277212 Ave neighs/atom = 138.606 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.841401186345, Press = 0.23279218401909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8089.515 -8089.515 -8164.2833 -8164.2833 289.36119 289.36119 23365.925 23365.925 22.556683 22.556683 72000 -8085.2637 -8085.2637 -8163.4447 -8163.4447 302.56879 302.56879 23342.523 23342.523 1855.2648 1855.2648 Loop time of 14.4583 on 1 procs for 1000 steps with 2000 atoms Performance: 5.976 ns/day, 4.016 hours/ns, 69.164 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.112 | 14.112 | 14.112 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099647 | 0.099647 | 0.099647 | 0.0 | 0.69 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21306 | 0.21306 | 0.21306 | 0.0 | 1.47 Other | | 0.03364 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277376 ave 277376 max 277376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277376 Ave neighs/atom = 138.688 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.899044093785, Press = 0.356317705865047 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8085.2637 -8085.2637 -8163.4447 -8163.4447 302.56879 302.56879 23342.523 23342.523 1855.2648 1855.2648 73000 -8086.1734 -8086.1734 -8162.9934 -8162.9934 297.30118 297.30118 23333.17 23333.17 2395.3987 2395.3987 Loop time of 13.4976 on 1 procs for 1000 steps with 2000 atoms Performance: 6.401 ns/day, 3.749 hours/ns, 74.087 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.155 | 13.155 | 13.155 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11587 | 0.11587 | 0.11587 | 0.0 | 0.86 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21284 | 0.21284 | 0.21284 | 0.0 | 1.58 Other | | 0.01357 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277506 ave 277506 max 277506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277506 Ave neighs/atom = 138.753 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.904237874159, Press = -0.208657244533267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8086.1734 -8086.1734 -8162.9934 -8162.9934 297.30118 297.30118 23333.17 23333.17 2395.3987 2395.3987 74000 -8092.8549 -8092.8549 -8167.2001 -8167.2001 287.72357 287.72357 23346.84 23346.84 916.2521 916.2521 Loop time of 12.6141 on 1 procs for 1000 steps with 2000 atoms Performance: 6.849 ns/day, 3.504 hours/ns, 79.276 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.373 | 12.373 | 12.373 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036187 | 0.036187 | 0.036187 | 0.0 | 0.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15182 | 0.15182 | 0.15182 | 0.0 | 1.20 Other | | 0.05341 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277708 ave 277708 max 277708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277708 Ave neighs/atom = 138.854 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.87872506865, Press = -0.654958909913122 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8092.8549 -8092.8549 -8167.2001 -8167.2001 287.72357 287.72357 23346.84 23346.84 916.2521 916.2521 75000 -8088.5465 -8088.5465 -8164.5724 -8164.5724 294.22787 294.22787 23345.389 23345.389 1409.167 1409.167 Loop time of 12.7779 on 1 procs for 1000 steps with 2000 atoms Performance: 6.762 ns/day, 3.549 hours/ns, 78.260 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.555 | 12.555 | 12.555 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077699 | 0.077699 | 0.077699 | 0.0 | 0.61 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13202 | 0.13202 | 0.13202 | 0.0 | 1.03 Other | | 0.01336 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277208 ave 277208 max 277208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277208 Ave neighs/atom = 138.604 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.869320054144, Press = -1.10336692637051 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8088.5465 -8088.5465 -8164.5724 -8164.5724 294.22787 294.22787 23345.389 23345.389 1409.167 1409.167 76000 -8090.5168 -8090.5168 -8165.8004 -8165.8004 291.35531 291.35531 23357.765 23357.765 609.52991 609.52991 Loop time of 12.6924 on 1 procs for 1000 steps with 2000 atoms Performance: 6.807 ns/day, 3.526 hours/ns, 78.787 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.35 | 12.35 | 12.35 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076582 | 0.076582 | 0.076582 | 0.0 | 0.60 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21234 | 0.21234 | 0.21234 | 0.0 | 1.67 Other | | 0.05375 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277574 ave 277574 max 277574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277574 Ave neighs/atom = 138.787 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.856474937672, Press = -1.78308969624017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8090.5168 -8090.5168 -8165.8004 -8165.8004 291.35531 291.35531 23357.765 23357.765 609.52991 609.52991 77000 -8089.2713 -8089.2713 -8165.8278 -8165.8278 296.28134 296.28134 23388.994 23388.994 -1738.3112 -1738.3112 Loop time of 12.7541 on 1 procs for 1000 steps with 2000 atoms Performance: 6.774 ns/day, 3.543 hours/ns, 78.406 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.532 | 12.532 | 12.532 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09639 | 0.09639 | 0.09639 | 0.0 | 0.76 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.11214 | 0.11214 | 0.11214 | 0.0 | 0.88 Other | | 0.01366 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277312 ave 277312 max 277312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277312 Ave neighs/atom = 138.656 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.850776879293, Press = -1.41510322668613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8089.2713 -8089.2713 -8165.8278 -8165.8278 296.28134 296.28134 23388.994 23388.994 -1738.3112 -1738.3112 78000 -8088.3625 -8088.3625 -8162.4046 -8162.4046 286.55052 286.55052 23381.857 23381.857 -700.39776 -700.39776 Loop time of 12.858 on 1 procs for 1000 steps with 2000 atoms Performance: 6.720 ns/day, 3.572 hours/ns, 77.772 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.593 | 12.593 | 12.593 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057272 | 0.057272 | 0.057272 | 0.0 | 0.45 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19383 | 0.19383 | 0.19383 | 0.0 | 1.51 Other | | 0.0136 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276856 ave 276856 max 276856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276856 Ave neighs/atom = 138.428 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.818703892319, Press = -0.346078325218966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8088.3625 -8088.3625 -8162.4046 -8162.4046 286.55052 286.55052 23381.857 23381.857 -700.39776 -700.39776 79000 -8090.8975 -8090.8975 -8166.0176 -8166.0176 290.72237 290.72237 23362.98 23362.98 416.89359 416.89359 Loop time of 12.7831 on 1 procs for 1000 steps with 2000 atoms Performance: 6.759 ns/day, 3.551 hours/ns, 78.228 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.482 | 12.482 | 12.482 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096169 | 0.096169 | 0.096169 | 0.0 | 0.75 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.1718 | 0.1718 | 0.1718 | 0.0 | 1.34 Other | | 0.03361 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277294 ave 277294 max 277294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277294 Ave neighs/atom = 138.647 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.807143264522, Press = 0.236817353747549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8090.8975 -8090.8975 -8166.0176 -8166.0176 290.72237 290.72237 23362.98 23362.98 416.89359 416.89359 80000 -8086.6733 -8086.6733 -8163.6713 -8163.6713 297.99023 297.99023 23362.513 23362.513 439.66668 439.66668 Loop time of 12.8368 on 1 procs for 1000 steps with 2000 atoms Performance: 6.731 ns/day, 3.566 hours/ns, 77.901 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.594 | 12.594 | 12.594 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036957 | 0.036957 | 0.036957 | 0.0 | 0.29 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17215 | 0.17215 | 0.17215 | 0.0 | 1.34 Other | | 0.034 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277200 ave 277200 max 277200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277200 Ave neighs/atom = 138.6 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.799708030785, Press = -0.0249213957849307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8086.6733 -8086.6733 -8163.6713 -8163.6713 297.99023 297.99023 23362.513 23362.513 439.66668 439.66668 81000 -8089.447 -8089.447 -8165.8855 -8165.8855 295.82513 295.82513 23349.091 23349.091 1079.522 1079.522 Loop time of 12.6642 on 1 procs for 1000 steps with 2000 atoms Performance: 6.822 ns/day, 3.518 hours/ns, 78.963 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.317 | 12.317 | 12.317 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09117 | 0.09117 | 0.09117 | 0.0 | 0.72 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.21244 | 0.21244 | 0.21244 | 0.0 | 1.68 Other | | 0.04368 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277732 ave 277732 max 277732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277732 Ave neighs/atom = 138.866 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.778885830875, Press = -0.1343091113331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8089.447 -8089.447 -8165.8855 -8165.8855 295.82513 295.82513 23349.091 23349.091 1079.522 1079.522 82000 -8088.5474 -8088.5474 -8163.8035 -8163.8035 291.24896 291.24896 23359.776 23359.776 628.13141 628.13141 Loop time of 12.1651 on 1 procs for 1000 steps with 2000 atoms Performance: 7.102 ns/day, 3.379 hours/ns, 82.202 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.941 | 11.941 | 11.941 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056593 | 0.056593 | 0.056593 | 0.0 | 0.47 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15332 | 0.15332 | 0.15332 | 0.0 | 1.26 Other | | 0.01396 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277452 ave 277452 max 277452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277452 Ave neighs/atom = 138.726 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.769780564237, Press = -0.368462744563623 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8088.5474 -8088.5474 -8163.8035 -8163.8035 291.24896 291.24896 23359.776 23359.776 628.13141 628.13141 83000 -8089.2432 -8089.2432 -8164.6315 -8164.6315 291.76027 291.76027 23366.752 23366.752 -113.57618 -113.57618 Loop time of 12.0991 on 1 procs for 1000 steps with 2000 atoms Performance: 7.141 ns/day, 3.361 hours/ns, 82.651 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.842 | 11.842 | 11.842 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056098 | 0.056098 | 0.056098 | 0.0 | 0.46 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16732 | 0.16732 | 0.16732 | 0.0 | 1.38 Other | | 0.03342 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277302 ave 277302 max 277302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277302 Ave neighs/atom = 138.651 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.773661837232, Press = -0.62163894543966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8089.2432 -8089.2432 -8164.6315 -8164.6315 291.76027 291.76027 23366.752 23366.752 -113.57618 -113.57618 84000 -8087.8154 -8087.8154 -8162.3133 -8162.3133 288.31443 288.31443 23366.033 23366.033 94.472551 94.472551 Loop time of 11.0572 on 1 procs for 1000 steps with 2000 atoms Performance: 7.814 ns/day, 3.071 hours/ns, 90.439 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.794 | 10.794 | 10.794 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096768 | 0.096768 | 0.096768 | 0.0 | 0.88 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.13289 | 0.13289 | 0.13289 | 0.0 | 1.20 Other | | 0.03364 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277202 ave 277202 max 277202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277202 Ave neighs/atom = 138.601 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.798401388414, Press = -0.66099529742178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8087.8154 -8087.8154 -8162.3133 -8162.3133 288.31443 288.31443 23366.033 23366.033 94.472551 94.472551 85000 -8087.2636 -8087.2636 -8163.6877 -8163.6877 295.76905 295.76905 23367.118 23367.118 -106.45635 -106.45635 Loop time of 11.1471 on 1 procs for 1000 steps with 2000 atoms Performance: 7.751 ns/day, 3.096 hours/ns, 89.710 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.842 | 10.842 | 10.842 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037521 | 0.037521 | 0.037521 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25396 | 0.25396 | 0.25396 | 0.0 | 2.28 Other | | 0.01392 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277434 ave 277434 max 277434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277434 Ave neighs/atom = 138.717 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.807929236059, Press = -0.677894297593296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8087.2636 -8087.2636 -8163.6877 -8163.6877 295.76905 295.76905 23367.118 23367.118 -106.45635 -106.45635 86000 -8087.6976 -8087.6976 -8165.2529 -8165.2529 300.14729 300.14729 23393.43 23393.43 -1904.1781 -1904.1781 Loop time of 9.57108 on 1 procs for 1000 steps with 2000 atoms Performance: 9.027 ns/day, 2.659 hours/ns, 104.481 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3869 | 9.3869 | 9.3869 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036785 | 0.036785 | 0.036785 | 0.0 | 0.38 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.11311 | 0.11311 | 0.11311 | 0.0 | 1.18 Other | | 0.0343 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277576 ave 277576 max 277576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277576 Ave neighs/atom = 138.788 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.843169559035, Press = -0.831097203992483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8087.6976 -8087.6976 -8165.2529 -8165.2529 300.14729 300.14729 23393.43 23393.43 -1904.1781 -1904.1781 87000 -8088.8216 -8088.8216 -8164.0854 -8164.0854 291.27844 291.27844 23413.556 23413.556 -3371.2903 -3371.2903 Loop time of 12.3037 on 1 procs for 1000 steps with 2000 atoms Performance: 7.022 ns/day, 3.418 hours/ns, 81.276 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.041 | 12.041 | 12.041 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057233 | 0.057233 | 0.057233 | 0.0 | 0.47 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.19173 | 0.19173 | 0.19173 | 0.0 | 1.56 Other | | 0.01383 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276818 ave 276818 max 276818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276818 Ave neighs/atom = 138.409 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.8557256085, Press = -0.605242328938257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8088.8216 -8088.8216 -8164.0854 -8164.0854 291.27844 291.27844 23413.556 23413.556 -3371.2903 -3371.2903 88000 -8088.3507 -8088.3507 -8164.9606 -8164.9606 296.48829 296.48829 23396.148 23396.148 -2070.3551 -2070.3551 Loop time of 14.1067 on 1 procs for 1000 steps with 2000 atoms Performance: 6.125 ns/day, 3.919 hours/ns, 70.888 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.846 | 13.846 | 13.846 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056179 | 0.056179 | 0.056179 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.19117 | 0.19117 | 0.19117 | 0.0 | 1.36 Other | | 0.01329 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276900 ave 276900 max 276900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276900 Ave neighs/atom = 138.45 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.891273018122, Press = -0.156503637210774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8088.3507 -8088.3507 -8164.9606 -8164.9606 296.48829 296.48829 23396.148 23396.148 -2070.3551 -2070.3551 89000 -8089.8849 -8089.8849 -8165.6507 -8165.6507 293.22156 293.22156 23371.442 23371.442 -436.00163 -436.00163 Loop time of 12.365 on 1 procs for 1000 steps with 2000 atoms Performance: 6.987 ns/day, 3.435 hours/ns, 80.873 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.087 | 12.087 | 12.087 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05543 | 0.05543 | 0.05543 | 0.0 | 0.45 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1893 | 0.1893 | 0.1893 | 0.0 | 1.53 Other | | 0.03319 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276870 ave 276870 max 276870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276870 Ave neighs/atom = 138.435 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.887625251675, Press = 0.143500147548358 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8089.8849 -8089.8849 -8165.6507 -8165.6507 293.22156 293.22156 23371.442 23371.442 -436.00163 -436.00163 90000 -8086.6922 -8086.6922 -8162.6537 -8162.6537 293.97907 293.97907 23365.06 23365.06 92.552199 92.552199 Loop time of 12.5275 on 1 procs for 1000 steps with 2000 atoms Performance: 6.897 ns/day, 3.480 hours/ns, 79.824 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.159 | 12.159 | 12.159 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085293 | 0.085293 | 0.085293 | 0.0 | 0.68 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.22995 | 0.22995 | 0.22995 | 0.0 | 1.84 Other | | 0.05319 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277148 ave 277148 max 277148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277148 Ave neighs/atom = 138.574 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.897809746784, Press = -0.231728138700632 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8086.6922 -8086.6922 -8162.6537 -8162.6537 293.97907 293.97907 23365.06 23365.06 92.552199 92.552199 91000 -8090.307 -8090.307 -8165.1003 -8165.1003 289.4581 289.4581 23358.882 23358.882 147.35482 147.35482 Loop time of 12.4226 on 1 procs for 1000 steps with 2000 atoms Performance: 6.955 ns/day, 3.451 hours/ns, 80.498 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.165 | 12.165 | 12.165 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075087 | 0.075087 | 0.075087 | 0.0 | 0.60 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.16911 | 0.16911 | 0.16911 | 0.0 | 1.36 Other | | 0.01342 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277340 ave 277340 max 277340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277340 Ave neighs/atom = 138.67 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.906206671466, Press = -0.255582680324537 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8090.307 -8090.307 -8165.1003 -8165.1003 289.4581 289.4581 23358.882 23358.882 147.35482 147.35482 92000 -8088.0853 -8088.0853 -8164.1959 -8164.1959 294.55556 294.55556 23348.562 23348.562 1301.6612 1301.6612 Loop time of 11.6361 on 1 procs for 1000 steps with 2000 atoms Performance: 7.425 ns/day, 3.232 hours/ns, 85.939 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.32 | 11.32 | 11.32 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09462 | 0.09462 | 0.09462 | 0.0 | 0.81 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18878 | 0.18878 | 0.18878 | 0.0 | 1.62 Other | | 0.03314 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277262 ave 277262 max 277262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277262 Ave neighs/atom = 138.631 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.943101442194, Press = -0.271328165679327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8088.0853 -8088.0853 -8164.1959 -8164.1959 294.55556 294.55556 23348.562 23348.562 1301.6612 1301.6612 93000 -8089.2153 -8089.2153 -8166.4089 -8166.4089 298.74747 298.74747 23329.18 23329.18 2287.0512 2287.0512 Loop time of 11.1367 on 1 procs for 1000 steps with 2000 atoms Performance: 7.758 ns/day, 3.094 hours/ns, 89.793 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.896 | 10.896 | 10.896 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05532 | 0.05532 | 0.05532 | 0.0 | 0.50 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13125 | 0.13125 | 0.13125 | 0.0 | 1.18 Other | | 0.05384 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277476 ave 277476 max 277476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277476 Ave neighs/atom = 138.738 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.942916522407, Press = -0.648415964257337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8089.2153 -8089.2153 -8166.4089 -8166.4089 298.74747 298.74747 23329.18 23329.18 2287.0512 2287.0512 94000 -8087.3333 -8087.3333 -8163.8876 -8163.8876 296.27313 296.27313 23335.201 23335.201 2071.2967 2071.2967 Loop time of 11.0751 on 1 procs for 1000 steps with 2000 atoms Performance: 7.801 ns/day, 3.076 hours/ns, 90.292 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.837 | 10.837 | 10.837 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034752 | 0.034752 | 0.034752 | 0.0 | 0.31 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.18999 | 0.18999 | 0.18999 | 0.0 | 1.72 Other | | 0.01384 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277468 ave 277468 max 277468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277468 Ave neighs/atom = 138.734 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.940381991351, Press = -1.19767176862337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8087.3333 -8087.3333 -8163.8876 -8163.8876 296.27313 296.27313 23335.201 23335.201 2071.2967 2071.2967 95000 -8093.3267 -8093.3267 -8167.2577 -8167.2577 286.12065 286.12065 23357.139 23357.139 -99.729152 -99.729152 Loop time of 11.5586 on 1 procs for 1000 steps with 2000 atoms Performance: 7.475 ns/day, 3.211 hours/ns, 86.516 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.281 | 11.281 | 11.281 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055295 | 0.055295 | 0.055295 | 0.0 | 0.48 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20948 | 0.20948 | 0.20948 | 0.0 | 1.81 Other | | 0.01298 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277776 ave 277776 max 277776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277776 Ave neighs/atom = 138.888 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.927157466463, Press = -1.12000422781795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8093.3267 -8093.3267 -8167.2577 -8167.2577 286.12065 286.12065 23357.139 23357.139 -99.729152 -99.729152 96000 -8086.4172 -8086.4172 -8162.5878 -8162.5878 294.7882 294.7882 23382.626 23382.626 -1102.0911 -1102.0911 Loop time of 11.2351 on 1 procs for 1000 steps with 2000 atoms Performance: 7.690 ns/day, 3.121 hours/ns, 89.007 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.943 | 10.943 | 10.943 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05468 | 0.05468 | 0.05468 | 0.0 | 0.49 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20475 | 0.20475 | 0.20475 | 0.0 | 1.82 Other | | 0.03294 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277258 ave 277258 max 277258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277258 Ave neighs/atom = 138.629 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.924700939751, Press = -0.958717795153931 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8086.4172 -8086.4172 -8162.5878 -8162.5878 294.7882 294.7882 23382.626 23382.626 -1102.0911 -1102.0911 97000 -8090.9416 -8090.9416 -8166.4276 -8166.4276 292.13876 292.13876 23371.144 23371.144 -746.0494 -746.0494 Loop time of 10.5975 on 1 procs for 1000 steps with 2000 atoms Performance: 8.153 ns/day, 2.944 hours/ns, 94.362 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.341 | 10.341 | 10.341 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095257 | 0.095257 | 0.095257 | 0.0 | 0.90 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.128 | 0.128 | 0.128 | 0.0 | 1.21 Other | | 0.03303 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277260 ave 277260 max 277260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277260 Ave neighs/atom = 138.63 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.934757359506, Press = -0.594949085887398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8090.9416 -8090.9416 -8166.4276 -8166.4276 292.13876 292.13876 23371.144 23371.144 -746.0494 -746.0494 98000 -8087.6941 -8087.6941 -8164.2995 -8164.2995 296.47078 296.47078 23375.749 23375.749 -779.36031 -779.36031 Loop time of 9.14693 on 1 procs for 1000 steps with 2000 atoms Performance: 9.446 ns/day, 2.541 hours/ns, 109.326 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9244 | 8.9244 | 8.9244 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055142 | 0.055142 | 0.055142 | 0.0 | 0.60 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.11803 | 0.11803 | 0.11803 | 0.0 | 1.29 Other | | 0.04933 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277054 ave 277054 max 277054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277054 Ave neighs/atom = 138.527 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.96370809057, Press = -0.448598167470599 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8087.6941 -8087.6941 -8164.2995 -8164.2995 296.47078 296.47078 23375.749 23375.749 -779.36031 -779.36031 99000 -8088.3803 -8088.3803 -8163.5462 -8163.5462 290.89973 290.89973 23361.852 23361.852 295.08639 295.08639 Loop time of 10.8067 on 1 procs for 1000 steps with 2000 atoms Performance: 7.995 ns/day, 3.002 hours/ns, 92.535 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.55 | 10.55 | 10.55 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054798 | 0.054798 | 0.054798 | 0.0 | 0.51 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16875 | 0.16875 | 0.16875 | 0.0 | 1.56 Other | | 0.03338 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277170 ave 277170 max 277170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277170 Ave neighs/atom = 138.585 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.980579837203, Press = -0.551237471519673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8088.3803 -8088.3803 -8163.5462 -8163.5462 290.89973 290.89973 23361.852 23361.852 295.08639 295.08639 100000 -8089.3076 -8089.3076 -8165.332 -8165.332 294.22203 294.22203 23357.565 23357.565 270.01638 270.01638 Loop time of 11.1824 on 1 procs for 1000 steps with 2000 atoms Performance: 7.726 ns/day, 3.106 hours/ns, 89.426 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.945 | 10.945 | 10.945 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03515 | 0.03515 | 0.03515 | 0.0 | 0.31 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16963 | 0.16963 | 0.16963 | 0.0 | 1.52 Other | | 0.03304 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277542 ave 277542 max 277542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277542 Ave neighs/atom = 138.771 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.972941238432, Press = -0.406071772857532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8089.3076 -8089.3076 -8165.332 -8165.332 294.22203 294.22203 23357.565 23357.565 270.01638 270.01638 101000 -8085.1471 -8085.1471 -8162.6238 -8162.6238 299.84306 299.84306 23363.656 23363.656 170.64511 170.64511 Loop time of 8.72493 on 1 procs for 1000 steps with 2000 atoms Performance: 9.903 ns/day, 2.424 hours/ns, 114.614 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5286 | 8.5286 | 8.5286 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095136 | 0.095136 | 0.095136 | 0.0 | 1.09 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.088034 | 0.088034 | 0.088034 | 0.0 | 1.01 Other | | 0.01316 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277286 ave 277286 max 277286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277286 Ave neighs/atom = 138.643 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.996986777232, Press = -0.485486906556642 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8085.1471 -8085.1471 -8162.6238 -8162.6238 299.84306 299.84306 23363.656 23363.656 170.64511 170.64511 102000 -8090.6398 -8090.6398 -8166.5733 -8166.5733 293.87052 293.87052 23351.576 23351.576 682.56739 682.56739 Loop time of 9.47454 on 1 procs for 1000 steps with 2000 atoms Performance: 9.119 ns/day, 2.632 hours/ns, 105.546 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2571 | 9.2571 | 9.2571 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03504 | 0.03504 | 0.03504 | 0.0 | 0.37 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.12874 | 0.12874 | 0.12874 | 0.0 | 1.36 Other | | 0.05355 | | | 0.57 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277596 ave 277596 max 277596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277596 Ave neighs/atom = 138.798 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.00597138826, Press = -0.620707113862797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8090.6398 -8090.6398 -8166.5733 -8166.5733 293.87052 293.87052 23351.576 23351.576 682.56739 682.56739 103000 -8088.8956 -8088.8956 -8164.7512 -8164.7512 293.56893 293.56893 23327.729 23327.729 2792.1826 2792.1826 Loop time of 12.1355 on 1 procs for 1000 steps with 2000 atoms Performance: 7.120 ns/day, 3.371 hours/ns, 82.403 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.88 | 11.88 | 11.88 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074794 | 0.074794 | 0.074794 | 0.0 | 0.62 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16808 | 0.16808 | 0.16808 | 0.0 | 1.39 Other | | 0.0129 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277504 ave 277504 max 277504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277504 Ave neighs/atom = 138.752 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.026581101663, Press = -1.26584545045766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8088.8956 -8088.8956 -8164.7512 -8164.7512 293.56893 293.56893 23327.729 23327.729 2792.1826 2792.1826 104000 -8086.4499 -8086.4499 -8164.2894 -8164.2894 301.24684 301.24684 23361.335 23361.335 195.52641 195.52641 Loop time of 8.51007 on 1 procs for 1000 steps with 2000 atoms Performance: 10.153 ns/day, 2.364 hours/ns, 117.508 timesteps/s 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3528 | 8.3528 | 8.3528 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035182 | 0.035182 | 0.035182 | 0.0 | 0.41 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10878 | 0.10878 | 0.10878 | 0.0 | 1.28 Other | | 0.01331 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277908 ave 277908 max 277908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277908 Ave neighs/atom = 138.954 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.044790365681, Press = -1.37880035671479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -8086.4499 -8086.4499 -8164.2894 -8164.2894 301.24684 301.24684 23361.335 23361.335 195.52641 195.52641 105000 -8090.3493 -8090.3493 -8166.2869 -8166.2869 293.88663 293.88663 23393.399 23393.399 -2226.4577 -2226.4577 Loop time of 10.2682 on 1 procs for 1000 steps with 2000 atoms Performance: 8.414 ns/day, 2.852 hours/ns, 97.388 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9694 | 9.9694 | 9.9694 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1171 | 0.1171 | 0.1171 | 0.0 | 1.14 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16859 | 0.16859 | 0.16859 | 0.0 | 1.64 Other | | 0.01303 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277604 ave 277604 max 277604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277604 Ave neighs/atom = 138.802 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.064393649919, Press = -0.903858813938328 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -8090.3493 -8090.3493 -8166.2869 -8166.2869 293.88663 293.88663 23393.399 23393.399 -2226.4577 -2226.4577 106000 -8086.2909 -8086.2909 -8163.3562 -8163.3562 298.25086 298.25086 23387.873 23387.873 -1195.6178 -1195.6178 Loop time of 8.15919 on 1 procs for 1000 steps with 2000 atoms Performance: 10.589 ns/day, 2.266 hours/ns, 122.561 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9195 | 7.9195 | 7.9195 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096687 | 0.096687 | 0.096687 | 0.0 | 1.19 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12967 | 0.12967 | 0.12967 | 0.0 | 1.59 Other | | 0.01331 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276898 ave 276898 max 276898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276898 Ave neighs/atom = 138.449 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.073012798201, Press = -0.599209924627585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -8086.2909 -8086.2909 -8163.3562 -8163.3562 298.25086 298.25086 23387.873 23387.873 -1195.6178 -1195.6178 107000 -8094.4574 -8094.4574 -8168.9349 -8168.9349 288.2355 288.2355 23378.15 23378.15 -1309.5462 -1309.5462 Loop time of 10.9006 on 1 procs for 1000 steps with 2000 atoms Performance: 7.926 ns/day, 3.028 hours/ns, 91.738 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.673 | 10.673 | 10.673 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065265 | 0.065265 | 0.065265 | 0.0 | 0.60 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.12878 | 0.12878 | 0.12878 | 0.0 | 1.18 Other | | 0.03303 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277078 ave 277078 max 277078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277078 Ave neighs/atom = 138.539 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.069462580542, Press = -0.232255720220347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -8094.4574 -8094.4574 -8168.9349 -8168.9349 288.2355 288.2355 23378.15 23378.15 -1309.5462 -1309.5462 108000 -8087.4759 -8087.4759 -8163.1755 -8163.1755 292.96516 292.96516 23372.422 23372.422 -422.42503 -422.42503 Loop time of 8.97128 on 1 procs for 1000 steps with 2000 atoms Performance: 9.631 ns/day, 2.492 hours/ns, 111.467 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7943 | 8.7943 | 8.7943 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054848 | 0.054848 | 0.054848 | 0.0 | 0.61 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10898 | 0.10898 | 0.10898 | 0.0 | 1.21 Other | | 0.01309 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276910 ave 276910 max 276910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276910 Ave neighs/atom = 138.455 Neighbor list builds = 0 Dangerous builds = 0 if "${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" 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 23365.1397388218 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0