# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.229680836200714*${_u_distance} variable latticeconst_converted equal 4.229680836200714*1 lattice fcc ${latticeconst_converted} lattice fcc 4.22968083620071 Lattice spacing in x,y,z = 4.22968 4.22968 4.22968 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (42.2968 42.2968 42.2968) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.0319932 secs variable mass_converted equal 20.1797*${_u_mass} variable mass_converted equal 20.1797*1 kim_interactions Ne #=== BEGIN kim_interactions ================================== pair_style kim LJ_Shifted_Bernardes_1958MedCutoff_Ne__MO_160637895352_004 pair_coeff * * Ne #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 20.1797 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 75669.8359948081 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 75669.8359948081/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 75669.8359948081/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 75669.8359948081/(1*1*${_u_distance}) variable V0_metal equal 75669.8359948081/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 75669.8359948081*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 75669.8359948081 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 12.9 ghost atom cutoff = 12.9 binsize = 6.45, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 48.368538 48.368538 -103.16402 -103.16402 293.15 293.15 75669.836 75669.836 2138.9582 2138.9582 1000 130.53395 130.53395 -20.59424 -20.59424 292.36773 292.36773 112011.03 112011.03 4380.1948 4380.1948 Loop time of 62.5226 on 1 procs for 1000 steps with 4000 atoms Performance: 1.382 ns/day, 17.367 hours/ns, 15.994 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.466 | 60.466 | 60.466 | 0.0 | 96.71 Neigh | 1.5466 | 1.5466 | 1.5466 | 0.0 | 2.47 Comm | 0.15016 | 0.15016 | 0.15016 | 0.0 | 0.24 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.33184 | 0.33184 | 0.33184 | 0.0 | 0.53 Other | | 0.02784 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10563 ave 10563 max 10563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.28138e+06 ave 1.28138e+06 max 1.28138e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1281378 Ave neighs/atom = 320.344 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 130.53395 130.53395 -20.59424 -20.59424 292.36773 292.36773 112011.03 112011.03 4380.1948 4380.1948 2000 129.89953 129.89953 -21.465858 -21.465858 292.8266 292.8266 152249.25 152249.25 2168.3158 2168.3158 Loop time of 49.9945 on 1 procs for 1000 steps with 4000 atoms Performance: 1.728 ns/day, 13.887 hours/ns, 20.002 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.122 | 48.122 | 48.122 | 0.0 | 96.25 Neigh | 1.3629 | 1.3629 | 1.3629 | 0.0 | 2.73 Comm | 0.12606 | 0.12606 | 0.12606 | 0.0 | 0.25 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.33943 | 0.33943 | 0.33943 | 0.0 | 0.68 Other | | 0.044 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9180 ave 9180 max 9180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 953894 ave 953894 max 953894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953894 Ave neighs/atom = 238.474 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 129.89953 129.89953 -21.465858 -21.465858 292.8266 292.8266 152249.25 152249.25 2168.3158 2168.3158 3000 133.59443 133.59443 -18.791842 -18.791842 294.80158 294.80158 195595.93 195595.93 1367.7418 1367.7418 Loop time of 36.4313 on 1 procs for 1000 steps with 4000 atoms Performance: 2.372 ns/day, 10.120 hours/ns, 27.449 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.822 | 34.822 | 34.822 | 0.0 | 95.58 Neigh | 1.1079 | 1.1079 | 1.1079 | 0.0 | 3.04 Comm | 0.082257 | 0.082257 | 0.082257 | 0.0 | 0.23 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.3717 | 0.3717 | 0.3717 | 0.0 | 1.02 Other | | 0.04716 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181 ave 8181 max 8181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 738014 ave 738014 max 738014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 738014 Ave neighs/atom = 184.504 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 133.59443 133.59443 -18.791842 -18.791842 294.80158 294.80158 195595.93 195595.93 1367.7418 1367.7418 4000 136.87212 136.87212 -15.865338 -15.865338 295.48097 295.48097 244555.33 244555.33 955.27999 955.27999 Loop time of 31.0061 on 1 procs for 1000 steps with 4000 atoms Performance: 2.787 ns/day, 8.613 hours/ns, 32.252 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.441 | 29.441 | 29.441 | 0.0 | 94.95 Neigh | 0.97016 | 0.97016 | 0.97016 | 0.0 | 3.13 Comm | 0.14495 | 0.14495 | 0.14495 | 0.0 | 0.47 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.42523 | 0.42523 | 0.42523 | 0.0 | 1.37 Other | | 0.02461 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7381 ave 7381 max 7381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 591760 ave 591760 max 591760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 591760 Ave neighs/atom = 147.94 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 136.87212 136.87212 -15.865338 -15.865338 295.48097 295.48097 244555.33 244555.33 955.27999 955.27999 5000 140.00033 140.00033 -12.313141 -12.313141 294.66074 294.66074 301122.62 301122.62 738.02714 738.02714 Loop time of 17.9315 on 1 procs for 1000 steps with 4000 atoms Performance: 4.818 ns/day, 4.981 hours/ns, 55.768 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.024 | 17.024 | 17.024 | 0.0 | 94.94 Neigh | 0.54226 | 0.54226 | 0.54226 | 0.0 | 3.02 Comm | 0.080225 | 0.080225 | 0.080225 | 0.0 | 0.45 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.262 | 0.262 | 0.262 | 0.0 | 1.46 Other | | 0.02308 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6809 ave 6809 max 6809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 479440 ave 479440 max 479440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 479440 Ave neighs/atom = 119.86 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 295.026817278339, Press = 749.757555869159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.13 | 13.13 | 13.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 140.00033 140.00033 -12.313141 -12.313141 294.66074 294.66074 301122.62 301122.62 738.02714 738.02714 6000 142.61548 142.61548 -9.6637509 -9.6637509 294.59451 294.59451 366818.44 366818.44 582.03184 582.03184 Loop time of 16.6451 on 1 procs for 1000 steps with 4000 atoms Performance: 5.191 ns/day, 4.624 hours/ns, 60.078 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.707 | 15.707 | 15.707 | 0.0 | 94.36 Neigh | 0.55288 | 0.55288 | 0.55288 | 0.0 | 3.32 Comm | 0.079746 | 0.079746 | 0.079746 | 0.0 | 0.48 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.28168 | 0.28168 | 0.28168 | 0.0 | 1.69 Other | | 0.02362 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6239 ave 6239 max 6239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 392356 ave 392356 max 392356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 392356 Ave neighs/atom = 98.089 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.16653908106, Press = 647.173235977572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.13 | 13.13 | 13.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 142.61548 142.61548 -9.6637509 -9.6637509 294.59451 294.59451 366818.44 366818.44 582.03184 582.03184 7000 143.37519 143.37519 -8.7703063 -8.7703063 294.33577 294.33577 443273.96 443273.96 444.46841 444.46841 Loop time of 13.08 on 1 procs for 1000 steps with 4000 atoms Performance: 6.606 ns/day, 3.633 hours/ns, 76.453 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.294 | 12.294 | 12.294 | 0.0 | 93.99 Neigh | 0.37364 | 0.37364 | 0.37364 | 0.0 | 2.86 Comm | 0.079216 | 0.079216 | 0.079216 | 0.0 | 0.61 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.31114 | 0.31114 | 0.31114 | 0.0 | 2.38 Other | | 0.0224 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5589 ave 5589 max 5589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325078 ave 325078 max 325078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325078 Ave neighs/atom = 81.2695 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.228936005857, Press = 574.607003688338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.13 | 13.13 | 13.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 143.37519 143.37519 -8.7703063 -8.7703063 294.33577 294.33577 443273.96 443273.96 444.46841 444.46841 8000 142.97217 142.97217 -7.6883473 -7.6883473 291.46299 291.46299 532308.11 532308.11 346.16597 346.16597 Loop time of 10.8045 on 1 procs for 1000 steps with 4000 atoms Performance: 7.997 ns/day, 3.001 hours/ns, 92.554 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.011 | 10.011 | 10.011 | 0.0 | 92.66 Neigh | 0.36814 | 0.36814 | 0.36814 | 0.0 | 3.41 Comm | 0.082216 | 0.082216 | 0.082216 | 0.0 | 0.76 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.3084 | 0.3084 | 0.3084 | 0.0 | 2.85 Other | | 0.03434 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5229 ave 5229 max 5229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272264 ave 272264 max 272264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272264 Ave neighs/atom = 68.066 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.175128928877, Press = 515.613526286725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.13 | 13.13 | 13.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 142.97217 142.97217 -7.6883473 -7.6883473 291.46299 291.46299 532308.11 532308.11 346.16597 346.16597 9000 139.96321 139.96321 -6.1641904 -6.1641904 282.69336 282.69336 637090.25 637090.25 277.37898 277.37898 Loop time of 10.0926 on 1 procs for 1000 steps with 4000 atoms Performance: 8.561 ns/day, 2.803 hours/ns, 99.083 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2025 | 9.2025 | 9.2025 | 0.0 | 91.18 Neigh | 0.41535 | 0.41535 | 0.41535 | 0.0 | 4.12 Comm | 0.084401 | 0.084401 | 0.084401 | 0.0 | 0.84 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.35983 | 0.35983 | 0.35983 | 0.0 | 3.57 Other | | 0.03042 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4767 ave 4767 max 4767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226198 ave 226198 max 226198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226198 Ave neighs/atom = 56.5495 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.100716660321, Press = 467.693869721625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.14 | 13.14 | 13.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 139.96321 139.96321 -6.1641904 -6.1641904 282.69336 282.69336 637090.25 637090.25 277.37898 277.37898 10000 143.50854 143.50854 -5.326331 -5.326331 287.93114 287.93114 759350.92 759350.92 231.92629 231.92629 Loop time of 8.1154 on 1 procs for 1000 steps with 4000 atoms Performance: 10.646 ns/day, 2.254 hours/ns, 123.222 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3322 | 7.3322 | 7.3322 | 0.0 | 90.35 Neigh | 0.34468 | 0.34468 | 0.34468 | 0.0 | 4.25 Comm | 0.045854 | 0.045854 | 0.045854 | 0.0 | 0.57 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.35857 | 0.35857 | 0.35857 | 0.0 | 4.42 Other | | 0.03403 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4440 ave 4440 max 4440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 188444 ave 188444 max 188444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 188444 Ave neighs/atom = 47.111 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.036157904716, Press = 426.745423663046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.14 | 13.14 | 13.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 143.50854 143.50854 -5.326331 -5.326331 287.93114 287.93114 759350.92 759350.92 231.92629 231.92629 11000 147.15783 147.15783 -4.5797914 -4.5797914 293.54672 293.54672 903352.24 903352.24 193.88734 193.88734 Loop time of 7.0336 on 1 procs for 1000 steps with 4000 atoms Performance: 12.284 ns/day, 1.954 hours/ns, 142.175 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3467 | 6.3467 | 6.3467 | 0.0 | 90.23 Neigh | 0.31406 | 0.31406 | 0.31406 | 0.0 | 4.47 Comm | 0.056582 | 0.056582 | 0.056582 | 0.0 | 0.80 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.29256 | 0.29256 | 0.29256 | 0.0 | 4.16 Other | | 0.02365 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4039 ave 4039 max 4039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 158282 ave 158282 max 158282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158282 Ave neighs/atom = 39.5705 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.023618630762, Press = 392.073407899087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.14 | 13.14 | 13.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 147.15783 147.15783 -4.5797914 -4.5797914 293.54672 293.54672 903352.24 903352.24 193.88734 193.88734 12000 148.07018 148.07018 -3.9923416 -3.9923416 294.17525 294.17525 1072203.4 1072203.4 159.95885 159.95885 Loop time of 12.2808 on 1 procs for 1000 steps with 4000 atoms Performance: 7.035 ns/day, 3.411 hours/ns, 81.428 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.951 | 10.951 | 10.951 | 0.0 | 89.18 Neigh | 0.55862 | 0.55862 | 0.55862 | 0.0 | 4.55 Comm | 0.089844 | 0.089844 | 0.089844 | 0.0 | 0.73 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.66009 | 0.66009 | 0.66009 | 0.0 | 5.37 Other | | 0.02075 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3784 ave 3784 max 3784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133828 ave 133828 max 133828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133828 Ave neighs/atom = 33.457 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.047046595723, Press = 361.886213327271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.15 | 13.15 | 13.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 148.07018 148.07018 -3.9923416 -3.9923416 294.17525 294.17525 1072203.4 1072203.4 159.95885 159.95885 13000 148.46273 148.46273 -3.1427967 -3.1427967 293.29118 293.29118 1269891.9 1269891.9 135.00656 135.00656 Loop time of 5.65438 on 1 procs for 1000 steps with 4000 atoms Performance: 15.280 ns/day, 1.571 hours/ns, 176.854 timesteps/s 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0129 | 5.0129 | 5.0129 | 0.0 | 88.65 Neigh | 0.26268 | 0.26268 | 0.26268 | 0.0 | 4.65 Comm | 0.03786 | 0.03786 | 0.03786 | 0.0 | 0.67 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.3169 | 0.3169 | 0.3169 | 0.0 | 5.60 Other | | 0.02405 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3525 ave 3525 max 3525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 113600 ave 113600 max 113600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113600 Ave neighs/atom = 28.4 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.048878776024, Press = 335.458040973014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.15 | 13.15 | 13.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 148.46273 148.46273 -3.1427967 -3.1427967 293.29118 293.29118 1269891.9 1269891.9 135.00656 135.00656 14000 149.64078 149.64078 -2.9077177 -2.9077177 295.11541 295.11541 1502137.3 1502137.3 111.61405 111.61405 Loop time of 6.34013 on 1 procs for 1000 steps with 4000 atoms Performance: 13.627 ns/day, 1.761 hours/ns, 157.725 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5777 | 5.5777 | 5.5777 | 0.0 | 87.98 Neigh | 0.32168 | 0.32168 | 0.32168 | 0.0 | 5.07 Comm | 0.084798 | 0.084798 | 0.084798 | 0.0 | 1.34 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.00 Modify | 0.33583 | 0.33583 | 0.33583 | 0.0 | 5.30 Other | | 0.02002 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3279 ave 3279 max 3279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 96094 ave 96094 max 96094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96094 Ave neighs/atom = 24.0235 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.002469848322, Press = 312.19492381601 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.16 | 13.16 | 13.16 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 149.64078 149.64078 -2.9077177 -2.9077177 295.11541 295.11541 1502137.3 1502137.3 111.61405 111.61405 15000 150.69036 150.69036 -2.4945907 -2.4945907 296.34668 296.34668 1773797.9 1773797.9 94.923081 94.923081 Loop time of 4.58915 on 1 procs for 1000 steps with 4000 atoms Performance: 18.827 ns/day, 1.275 hours/ns, 217.905 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9669 | 3.9669 | 3.9669 | 0.0 | 86.44 Neigh | 0.26754 | 0.26754 | 0.26754 | 0.0 | 5.83 Comm | 0.035654 | 0.035654 | 0.035654 | 0.0 | 0.78 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.29861 | 0.29861 | 0.29861 | 0.0 | 6.51 Other | | 0.02038 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3095 ave 3095 max 3095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80546 ave 80546 max 80546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80546 Ave neighs/atom = 20.1365 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.997869840404, Press = 291.525598065252 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.16 | 13.16 | 13.16 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 150.69036 150.69036 -2.4945907 -2.4945907 296.34668 296.34668 1773797.9 1773797.9 94.923081 94.923081 16000 146.25231 146.25231 -1.7181372 -1.7181372 286.25886 286.25886 2094044.2 2094044.2 79.115489 79.115489 Loop time of 3.41901 on 1 procs for 1000 steps with 4000 atoms Performance: 25.270 ns/day, 0.950 hours/ns, 292.482 timesteps/s 86.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8235 | 2.8235 | 2.8235 | 0.0 | 82.58 Neigh | 0.22372 | 0.22372 | 0.22372 | 0.0 | 6.54 Comm | 0.046304 | 0.046304 | 0.046304 | 0.0 | 1.35 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30568 | 0.30568 | 0.30568 | 0.0 | 8.94 Other | | 0.0198 | | | 0.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2914 ave 2914 max 2914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 68702 ave 68702 max 68702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68702 Ave neighs/atom = 17.1755 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.097310340048, Press = 273.171771925586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.17 | 13.17 | 13.17 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 146.25231 146.25231 -1.7181372 -1.7181372 286.25886 286.25886 2094044.2 2094044.2 79.115489 79.115489 17000 149.99725 149.99725 -1.4131076 -1.4131076 292.9136 292.9136 2468234.1 2468234.1 68.406776 68.406776 Loop time of 3.21379 on 1 procs for 1000 steps with 4000 atoms Performance: 26.884 ns/day, 0.893 hours/ns, 311.159 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6685 | 2.6685 | 2.6685 | 0.0 | 83.03 Neigh | 0.1979 | 0.1979 | 0.1979 | 0.0 | 6.16 Comm | 0.030601 | 0.030601 | 0.030601 | 0.0 | 0.95 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.27257 | 0.27257 | 0.27257 | 0.0 | 8.48 Other | | 0.04418 | | | 1.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2782 ave 2782 max 2782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 58318 ave 58318 max 58318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58318 Ave neighs/atom = 14.5795 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.053013416146, Press = 256.686176053838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.18 | 13.18 | 13.18 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 149.99725 149.99725 -1.4131076 -1.4131076 292.9136 292.9136 2468234.1 2468234.1 68.406776 68.406776 18000 150.87688 150.87688 -1.0481218 -1.0481218 293.90923 293.90923 2906737.6 2906737.6 58.066484 58.066484 Loop time of 3.02856 on 1 procs for 1000 steps with 4000 atoms Performance: 28.528 ns/day, 0.841 hours/ns, 330.190 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4243 | 2.4243 | 2.4243 | 0.0 | 80.05 Neigh | 0.23106 | 0.23106 | 0.23106 | 0.0 | 7.63 Comm | 0.083858 | 0.083858 | 0.083858 | 0.0 | 2.77 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.24937 | 0.24937 | 0.24937 | 0.0 | 8.23 Other | | 0.03995 | | | 1.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2584 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 49548 ave 49548 max 49548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49548 Ave neighs/atom = 12.387 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.044457718726, Press = 241.837397406463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.21 | 13.21 | 13.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 150.87688 150.87688 -1.0481218 -1.0481218 293.90923 293.90923 2906737.6 2906737.6 58.066484 58.066484 19000 152.59488 152.59488 -1.2265838 -1.2265838 297.57806 297.57806 3420879.6 3420879.6 49.153549 49.153549 Loop time of 2.87361 on 1 procs for 1000 steps with 4000 atoms Performance: 30.067 ns/day, 0.798 hours/ns, 347.994 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2676 | 2.2676 | 2.2676 | 0.0 | 78.91 Neigh | 0.21171 | 0.21171 | 0.21171 | 0.0 | 7.37 Comm | 0.056334 | 0.056334 | 0.056334 | 0.0 | 1.96 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.30507 | 0.30507 | 0.30507 | 0.0 | 10.62 Other | | 0.03286 | | | 1.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2440 ave 2440 max 2440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42182 ave 42182 max 42182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42182 Ave neighs/atom = 10.5455 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.089046811096, Press = 228.419686459809 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.21 | 13.21 | 13.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 152.59488 152.59488 -1.2265838 -1.2265838 297.57806 297.57806 3420879.6 3420879.6 49.153549 49.153549 20000 151.4933 151.4933 -1.0680632 -1.0680632 295.14029 295.14029 4023645 4023645 41.129086 41.129086 Loop time of 3.36018 on 1 procs for 1000 steps with 4000 atoms Performance: 25.713 ns/day, 0.933 hours/ns, 297.603 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6279 | 2.6279 | 2.6279 | 0.0 | 78.21 Neigh | 0.23099 | 0.23099 | 0.23099 | 0.0 | 6.87 Comm | 0.027642 | 0.027642 | 0.027642 | 0.0 | 0.82 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.43652 | 0.43652 | 0.43652 | 0.0 | 12.99 Other | | 0.03705 | | | 1.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2334 ave 2334 max 2334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 8.9605 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.077265342208, Press = 216.247056964447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.21 | 13.21 | 13.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 151.4933 151.4933 -1.0680632 -1.0680632 295.14029 295.14029 4023645 4023645 41.129086 41.129086 21000 152.95053 152.95053 -0.75022608 -0.75022608 297.34454 297.34454 4726446.3 4726446.3 35.450744 35.450744 Loop time of 2.85832 on 1 procs for 1000 steps with 4000 atoms Performance: 30.228 ns/day, 0.794 hours/ns, 349.856 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1738 | 2.1738 | 2.1738 | 0.0 | 76.05 Neigh | 0.20868 | 0.20868 | 0.20868 | 0.0 | 7.30 Comm | 0.027379 | 0.027379 | 0.027379 | 0.0 | 0.96 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.42036 | 0.42036 | 0.42036 | 0.0 | 14.71 Other | | 0.02805 | | | 0.98 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2217 ave 2217 max 2217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29918 ave 29918 max 29918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29918 Ave neighs/atom = 7.4795 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.01985458115, Press = 205.152902042794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.26 | 13.26 | 13.26 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 152.95053 152.95053 -0.75022608 -0.75022608 297.34454 297.34454 4726446.3 4726446.3 35.450744 35.450744 22000 151.94478 151.94478 -0.65913459 -0.65913459 295.22262 295.22262 5549162.6 5549162.6 29.816678 29.816678 Loop time of 3.75822 on 1 procs for 1000 steps with 4000 atoms Performance: 22.990 ns/day, 1.044 hours/ns, 266.083 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0015 | 3.0015 | 3.0015 | 0.0 | 79.87 Neigh | 0.26264 | 0.26264 | 0.26264 | 0.0 | 6.99 Comm | 0.063395 | 0.063395 | 0.063395 | 0.0 | 1.69 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.39423 | 0.39423 | 0.39423 | 0.0 | 10.49 Other | | 0.03638 | | | 0.97 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2113 ave 2113 max 2113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 25548 ave 25548 max 25548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25548 Ave neighs/atom = 6.387 Neighbor list builds = 26 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.987151518944, Press = 195.024771415901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.26 | 13.26 | 13.26 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 151.94478 151.94478 -0.65913459 -0.65913459 295.22262 295.22262 5549162.6 5549162.6 29.816678 29.816678 23000 147.67488 147.67488 -0.71944938 -0.71944938 287.07888 287.07888 6512264.3 6512264.3 24.4849 24.4849 Loop time of 4.00808 on 1 procs for 1000 steps with 4000 atoms Performance: 21.556 ns/day, 1.113 hours/ns, 249.496 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0935 | 3.0935 | 3.0935 | 0.0 | 77.18 Neigh | 0.24609 | 0.24609 | 0.24609 | 0.0 | 6.14 Comm | 0.074658 | 0.074658 | 0.074658 | 0.0 | 1.86 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.51821 | 0.51821 | 0.51821 | 0.0 | 12.93 Other | | 0.07553 | | | 1.88 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1961 ave 1961 max 1961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22062 ave 22062 max 22062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22062 Ave neighs/atom = 5.5155 Neighbor list builds = 26 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.935743857491, Press = 185.751940152833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.26 | 13.26 | 13.26 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 147.67488 147.67488 -0.71944938 -0.71944938 287.07888 287.07888 6512264.3 6512264.3 24.4849 24.4849 24000 150.61715 150.61715 -0.63364039 -0.63364039 292.60491 292.60491 7636591.4 7636591.4 21.205816 21.205816 Loop time of 2.81973 on 1 procs for 1000 steps with 4000 atoms Performance: 30.641 ns/day, 0.783 hours/ns, 354.644 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0839 | 2.0839 | 2.0839 | 0.0 | 73.90 Neigh | 0.20954 | 0.20954 | 0.20954 | 0.0 | 7.43 Comm | 0.059124 | 0.059124 | 0.059124 | 0.0 | 2.10 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.43209 | 0.43209 | 0.43209 | 0.0 | 15.32 Other | | 0.03501 | | | 1.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1846 ave 1846 max 1846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18898 ave 18898 max 18898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18898 Ave neighs/atom = 4.7245 Neighbor list builds = 27 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.921715366077, Press = 177.2371760552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.29 | 13.29 | 13.29 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 150.61715 150.61715 -0.63364039 -0.63364039 292.60491 292.60491 7636591.4 7636591.4 21.205816 21.205816 25000 150.85656 150.85656 -0.41515279 -0.41515279 292.64539 292.64539 8956339.9 8956339.9 18.234128 18.234128 Loop time of 1.36491 on 1 procs for 1000 steps with 4000 atoms Performance: 63.301 ns/day, 0.379 hours/ns, 732.650 timesteps/s 96.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98763 | 0.98763 | 0.98763 | 0.0 | 72.36 Neigh | 0.088652 | 0.088652 | 0.088652 | 0.0 | 6.50 Comm | 0.023381 | 0.023381 | 0.023381 | 0.0 | 1.71 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.24699 | 0.24699 | 0.24699 | 0.0 | 18.10 Other | | 0.01821 | | | 1.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1709 ave 1709 max 1709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16022 ave 16022 max 16022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16022 Ave neighs/atom = 4.0055 Neighbor list builds = 28 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.935601174595, Press = 169.402575637712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.32 | 13.32 | 13.32 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 150.85656 150.85656 -0.41515279 -0.41515279 292.64539 292.64539 8956339.9 8956339.9 18.234128 18.234128 26000 153.4727 153.4727 -0.32080779 -0.32080779 297.52398 297.52398 10501875 10501875 15.745135 15.745135 Loop time of 1.62147 on 1 procs for 1000 steps with 4000 atoms Performance: 53.285 ns/day, 0.450 hours/ns, 616.724 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.145 | 1.145 | 1.145 | 0.0 | 70.62 Neigh | 0.12437 | 0.12437 | 0.12437 | 0.0 | 7.67 Comm | 0.022854 | 0.022854 | 0.022854 | 0.0 | 1.41 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.30991 | 0.30991 | 0.30991 | 0.0 | 19.11 Other | | 0.01927 | | | 1.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1633 ave 1633 max 1633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13586 ave 13586 max 13586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13586 Ave neighs/atom = 3.3965 Neighbor list builds = 28 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.973690129504, Press = 162.173523282546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.34 | 13.34 | 13.34 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 153.4727 153.4727 -0.32080779 -0.32080779 297.52398 297.52398 10501875 10501875 15.745135 15.745135 27000 151.86879 151.86879 -0.43420373 -0.43420373 294.64046 294.64046 12300481 12300481 13.2322 13.2322 Loop time of 1.3261 on 1 procs for 1000 steps with 4000 atoms Performance: 65.153 ns/day, 0.368 hours/ns, 754.088 timesteps/s 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93025 | 0.93025 | 0.93025 | 0.0 | 70.15 Neigh | 0.086541 | 0.086541 | 0.086541 | 0.0 | 6.53 Comm | 0.0237 | 0.0237 | 0.0237 | 0.0 | 1.79 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.264 | 0.264 | 0.264 | 0.0 | 19.91 Other | | 0.02158 | | | 1.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1517 ave 1517 max 1517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11812 ave 11812 max 11812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11812 Ave neighs/atom = 2.953 Neighbor list builds = 28 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.940972391486, Press = 155.481120021746 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.37 | 13.37 | 13.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 151.86879 151.86879 -0.43420373 -0.43420373 294.64046 294.64046 12300481 12300481 13.2322 13.2322 28000 147.86679 147.86679 -0.1850695 -0.1850695 286.41636 286.41636 14402431 14402431 11.104193 11.104193 Loop time of 1.12519 on 1 procs for 1000 steps with 4000 atoms Performance: 76.787 ns/day, 0.313 hours/ns, 888.743 timesteps/s 88.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75574 | 0.75574 | 0.75574 | 0.0 | 67.17 Neigh | 0.10112 | 0.10112 | 0.10112 | 0.0 | 8.99 Comm | 0.01867 | 0.01867 | 0.01867 | 0.0 | 1.66 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.23356 | 0.23356 | 0.23356 | 0.0 | 20.76 Other | | 0.01605 | | | 1.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1418 ave 1418 max 1418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10066 ave 10066 max 10066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10066 Ave neighs/atom = 2.5165 Neighbor list builds = 30 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.901502403268, Press = 149.277531118215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 147.86679 147.86679 -0.1850695 -0.1850695 286.41636 286.41636 14402431 14402431 11.104193 11.104193 29000 151.37797 151.37797 -0.26638971 -0.26638971 293.36629 293.36629 16862843 16862843 9.6432238 9.6432238 Loop time of 1.09401 on 1 procs for 1000 steps with 4000 atoms Performance: 78.976 ns/day, 0.304 hours/ns, 914.070 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7289 | 0.7289 | 0.7289 | 0.0 | 66.63 Neigh | 0.079867 | 0.079867 | 0.079867 | 0.0 | 7.30 Comm | 0.02051 | 0.02051 | 0.02051 | 0.0 | 1.87 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.24567 | 0.24567 | 0.24567 | 0.0 | 22.46 Other | | 0.01901 | | | 1.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1333 ave 1333 max 1333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8678 ave 8678 max 8678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8678 Ave neighs/atom = 2.1695 Neighbor list builds = 31 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.901449430325, Press = 143.516744536756 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.46 | 13.46 | 13.46 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 151.37797 151.37797 -0.26638971 -0.26638971 293.36629 293.36629 16862843 16862843 9.6432238 9.6432238 30000 151.54481 151.54481 -0.20612473 -0.20612473 293.57247 293.57247 19729643 19729643 8.2358486 8.2358486 Loop time of 1.10867 on 1 procs for 1000 steps with 4000 atoms Performance: 77.931 ns/day, 0.308 hours/ns, 901.984 timesteps/s 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73038 | 0.73038 | 0.73038 | 0.0 | 65.88 Neigh | 0.081954 | 0.081954 | 0.081954 | 0.0 | 7.39 Comm | 0.01996 | 0.01996 | 0.01996 | 0.0 | 1.80 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.25745 | 0.25745 | 0.25745 | 0.0 | 23.22 Other | | 0.01886 | | | 1.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1269 ave 1269 max 1269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7290 ave 7290 max 7290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7290 Ave neighs/atom = 1.8225 Neighbor list builds = 33 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.875181856461, Press = 138.152160358344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.51 | 13.51 | 13.51 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 151.54481 151.54481 -0.20612473 -0.20612473 293.57247 293.57247 19729643 19729643 8.2358486 8.2358486 31000 152.82821 152.82821 -0.12262581 -0.12262581 295.89377 295.89377 23085643 23085643 7.1299092 7.1299092 Loop time of 1.14244 on 1 procs for 1000 steps with 4000 atoms Performance: 75.627 ns/day, 0.317 hours/ns, 875.317 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73739 | 0.73739 | 0.73739 | 0.0 | 64.55 Neigh | 0.090859 | 0.090859 | 0.090859 | 0.0 | 7.95 Comm | 0.03179 | 0.03179 | 0.03179 | 0.0 | 2.78 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.26427 | 0.26427 | 0.26427 | 0.0 | 23.13 Other | | 0.01809 | | | 1.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1195 ave 1195 max 1195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6168 ave 6168 max 6168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6168 Ave neighs/atom = 1.542 Neighbor list builds = 34 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.874771269075, Press = 133.150440307943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.59 | 13.59 | 13.59 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 152.82821 152.82821 -0.12262581 -0.12262581 295.89377 295.89377 23085643 23085643 7.1299092 7.1299092 32000 147.58899 147.58899 -0.13906417 -0.13906417 285.78994 285.78994 27008625 27008625 5.8651971 5.8651971 Loop time of 1.20285 on 1 procs for 1000 steps with 4000 atoms Performance: 71.829 ns/day, 0.334 hours/ns, 831.356 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78169 | 0.78169 | 0.78169 | 0.0 | 64.99 Neigh | 0.085356 | 0.085356 | 0.085356 | 0.0 | 7.10 Comm | 0.018613 | 0.018613 | 0.018613 | 0.0 | 1.55 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.29828 | 0.29828 | 0.29828 | 0.0 | 24.80 Other | | 0.01884 | | | 1.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1100 ave 1100 max 1100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5370 ave 5370 max 5370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5370 Ave neighs/atom = 1.3425 Neighbor list builds = 35 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.89193206863, Press = 128.47704816375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.65 | 13.65 | 13.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 147.58899 147.58899 -0.13906417 -0.13906417 285.78994 285.78994 27008625 27008625 5.8651971 5.8651971 33000 146.14786 146.14786 -0.18453109 -0.18453109 283.08993 283.08993 31569684 31569684 4.9478384 4.9478384 Loop time of 0.941297 on 1 procs for 1000 steps with 4000 atoms Performance: 91.788 ns/day, 0.261 hours/ns, 1062.364 timesteps/s 91.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55432 | 0.55432 | 0.55432 | 0.0 | 58.89 Neigh | 0.098978 | 0.098978 | 0.098978 | 0.0 | 10.52 Comm | 0.016508 | 0.016508 | 0.016508 | 0.0 | 1.75 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.25522 | 0.25522 | 0.25522 | 0.0 | 27.11 Other | | 0.01623 | | | 1.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1028 ave 1028 max 1028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4654 ave 4654 max 4654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4654 Ave neighs/atom = 1.1635 Neighbor list builds = 35 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.833603230862, Press = 124.101535841801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.82 | 13.82 | 13.82 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 146.14786 146.14786 -0.18453109 -0.18453109 283.08993 283.08993 31569684 31569684 4.9478384 4.9478384 34000 150.28649 150.28649 -0.11307384 -0.11307384 290.95816 290.95816 36893509 36893509 4.3645604 4.3645604 Loop time of 0.760046 on 1 procs for 1000 steps with 4000 atoms Performance: 113.677 ns/day, 0.211 hours/ns, 1315.710 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45047 | 0.45047 | 0.45047 | 0.0 | 59.27 Neigh | 0.067034 | 0.067034 | 0.067034 | 0.0 | 8.82 Comm | 0.014092 | 0.014092 | 0.014092 | 0.0 | 1.85 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.21355 | 0.21355 | 0.21355 | 0.0 | 28.10 Other | | 0.01485 | | | 1.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 961 ave 961 max 961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3984 ave 3984 max 3984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3984 Ave neighs/atom = 0.996 Neighbor list builds = 36 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.806668670972, Press = 119.999672304735 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.82 | 13.82 | 13.82 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 150.28649 150.28649 -0.11307384 -0.11307384 290.95816 290.95816 36893509 36893509 4.3645604 4.3645604 35000 151.4996 151.4996 -0.098296209 -0.098296209 293.27641 293.27641 43115464 43115464 3.75988 3.75988 Loop time of 0.850531 on 1 procs for 1000 steps with 4000 atoms Performance: 101.584 ns/day, 0.236 hours/ns, 1175.736 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50064 | 0.50064 | 0.50064 | 0.0 | 58.86 Neigh | 0.080691 | 0.080691 | 0.080691 | 0.0 | 9.49 Comm | 0.015576 | 0.015576 | 0.015576 | 0.0 | 1.83 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.01 Modify | 0.23635 | 0.23635 | 0.23635 | 0.0 | 27.79 Other | | 0.01723 | | | 2.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 889 ave 889 max 889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3422 Ave neighs/atom = 0.8555 Neighbor list builds = 38 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.800934867642, Press = 116.147822441763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.93 | 13.93 | 13.93 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 151.4996 151.4996 -0.098296209 -0.098296209 293.27641 293.27641 43115464 43115464 3.75988 3.75988 36000 153.46985 153.46985 -0.1023604 -0.1023604 297.09586 297.09586 50387287 50387287 3.2517363 3.2517363 Loop time of 0.785582 on 1 procs for 1000 steps with 4000 atoms Performance: 109.982 ns/day, 0.218 hours/ns, 1272.941 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44911 | 0.44911 | 0.44911 | 0.0 | 57.17 Neigh | 0.078522 | 0.078522 | 0.078522 | 0.0 | 10.00 Comm | 0.014081 | 0.014081 | 0.014081 | 0.0 | 1.79 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.22789 | 0.22789 | 0.22789 | 0.0 | 29.01 Other | | 0.01593 | | | 2.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 830 ave 830 max 830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2948 ave 2948 max 2948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2948 Ave neighs/atom = 0.737 Neighbor list builds = 39 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.814843489931, Press = 112.525055956044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.06 | 14.06 | 14.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 153.46985 153.46985 -0.1023604 -0.1023604 297.09586 297.09586 50387287 50387287 3.2517363 3.2517363 37000 146.68973 146.68973 -0.024688133 -0.024688133 283.829 283.829 58874619 58874619 2.6721288 2.6721288 Loop time of 0.775498 on 1 procs for 1000 steps with 4000 atoms Performance: 111.412 ns/day, 0.215 hours/ns, 1289.494 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43162 | 0.43162 | 0.43162 | 0.0 | 55.66 Neigh | 0.083174 | 0.083174 | 0.083174 | 0.0 | 10.73 Comm | 0.013718 | 0.013718 | 0.013718 | 0.0 | 1.77 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.2309 | 0.2309 | 0.2309 | 0.0 | 29.77 Other | | 0.01605 | | | 2.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2534 ave 2534 max 2534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2534 Ave neighs/atom = 0.6335 Neighbor list builds = 41 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.827966943491, Press = 109.11230355874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.21 | 14.21 | 14.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 146.68973 146.68973 -0.024688133 -0.024688133 283.829 283.829 58874619 58874619 2.6721288 2.6721288 38000 147.37751 147.37751 0.012659091 0.012659091 285.08731 285.08731 68728713 68728713 2.2998521 2.2998521 Loop time of 0.787303 on 1 procs for 1000 steps with 4000 atoms Performance: 109.742 ns/day, 0.219 hours/ns, 1270.159 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4289 | 0.4289 | 0.4289 | 0.0 | 54.48 Neigh | 0.091278 | 0.091278 | 0.091278 | 0.0 | 11.59 Comm | 0.014125 | 0.014125 | 0.014125 | 0.0 | 1.79 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.23638 | 0.23638 | 0.23638 | 0.0 | 30.02 Other | | 0.01657 | | | 2.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 759 ave 759 max 759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2206 ave 2206 max 2206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2206 Ave neighs/atom = 0.5515 Neighbor list builds = 43 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.784320004584, Press = 105.892421230318 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 14.42 | 14.42 | 14.42 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 147.37751 147.37751 0.012659091 0.012659091 285.08731 285.08731 68728713 68728713 2.2998521 2.2998521 39000 152.41133 152.41133 -0.058132576 -0.058132576 294.96251 294.96251 80244660 80244660 2.0297432 2.0297432 Loop time of 0.721975 on 1 procs for 1000 steps with 4000 atoms Performance: 119.672 ns/day, 0.201 hours/ns, 1385.090 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38315 | 0.38315 | 0.38315 | 0.0 | 53.07 Neigh | 0.086316 | 0.086316 | 0.086316 | 0.0 | 11.96 Comm | 0.012768 | 0.012768 | 0.012768 | 0.0 | 1.77 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.01 Modify | 0.22465 | 0.22465 | 0.22465 | 0.0 | 31.12 Other | | 0.01505 | | | 2.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 706 ave 706 max 706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1840 ave 1840 max 1840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1840 Ave neighs/atom = 0.46 Neighbor list builds = 43 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 80244660.4263935 A^3 has become larger than 75669835.9948081 A^3. Aborting calculation. Total wall time: 0:05:38