# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.164849244058132*${_u_distance} variable latticeconst_converted equal 3.164849244058132*1 lattice bcc ${latticeconst_converted} lattice bcc 3.16484924405813 Lattice spacing in x,y,z = 3.16485 3.16485 3.16485 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (31.6485 31.6485 31.6485) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000304937 secs variable mass_converted equal 183.84*${_u_mass} variable mass_converted equal 183.84*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_ZhouJohnsonWadley_2004_W__MO_524392058194_005 pair_coeff * * W mass 1 ${mass_converted} mass 1 183.84 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 31699.9868722234 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31699.9868722234/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31699.9868722234/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 31699.9868722234/(1*1*${_u_distance}) variable V0_metal equal 31699.9868722234/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 31699.9868722234*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 31699.9868722234 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1287 ghost atom cutoff = 8.1287 binsize = 4.06435, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.1287 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 -17433.905 -17433.905 -17519.988 -17519.988 333.15 333.15 31699.987 31699.987 2900.5178 2900.5178 1000 -17346.841 -17346.841 -17430.398 -17430.398 323.37522 323.37522 31809.19 31809.19 1951.8212 1951.8212 Loop time of 14.9665 on 1 procs for 1000 steps with 2000 atoms Performance: 5.773 ns/day, 4.157 hours/ns, 66.816 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 | 14.551 | 14.551 | 14.551 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1528 | 0.1528 | 0.1528 | 0.0 | 1.02 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.21921 | 0.21921 | 0.21921 | 0.0 | 1.46 Other | | 0.04324 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17346.841 -17346.841 -17430.398 -17430.398 323.37522 323.37522 31809.19 31809.19 1951.8212 1951.8212 2000 -17345.305 -17345.305 -17427.545 -17427.545 318.27799 318.27799 31854.151 31854.151 -2477.9489 -2477.9489 Loop time of 14.1265 on 1 procs for 1000 steps with 2000 atoms Performance: 6.116 ns/day, 3.924 hours/ns, 70.789 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.716 | 13.716 | 13.716 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11613 | 0.11613 | 0.11613 | 0.0 | 0.82 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.25073 | 0.25073 | 0.25073 | 0.0 | 1.77 Other | | 0.04333 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275602 ave 275602 max 275602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275602 Ave neighs/atom = 137.801 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17345.305 -17345.305 -17427.545 -17427.545 318.27799 318.27799 31854.151 31854.151 -2477.9489 -2477.9489 3000 -17349.383 -17349.383 -17439.845 -17439.845 350.09784 350.09784 31852.11 31852.11 -3388.2808 -3388.2808 Loop time of 15.3643 on 1 procs for 1000 steps with 2000 atoms Performance: 5.623 ns/day, 4.268 hours/ns, 65.086 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.067 | 15.067 | 15.067 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094923 | 0.094923 | 0.094923 | 0.0 | 0.62 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.16959 | 0.16959 | 0.16959 | 0.0 | 1.10 Other | | 0.03299 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275452 ave 275452 max 275452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275452 Ave neighs/atom = 137.726 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17349.383 -17349.383 -17439.845 -17439.845 350.09784 350.09784 31852.11 31852.11 -3388.2808 -3388.2808 4000 -17345.079 -17345.079 -17433.012 -17433.012 340.31356 340.31356 31818.799 31818.799 496.55662 496.55662 Loop time of 16.2015 on 1 procs for 1000 steps with 2000 atoms Performance: 5.333 ns/day, 4.500 hours/ns, 61.723 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.775 | 15.775 | 15.775 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13618 | 0.13618 | 0.13618 | 0.0 | 0.84 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.25753 | 0.25753 | 0.25753 | 0.0 | 1.59 Other | | 0.03316 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275102 ave 275102 max 275102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275102 Ave neighs/atom = 137.551 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17345.079 -17345.079 -17433.012 -17433.012 340.31356 340.31356 31818.799 31818.799 496.55662 496.55662 5000 -17347.424 -17347.424 -17431.428 -17431.428 325.10481 325.10481 31839.438 31839.438 -1285.2871 -1285.2871 Loop time of 15.4386 on 1 procs for 1000 steps with 2000 atoms Performance: 5.596 ns/day, 4.289 hours/ns, 64.773 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.131 | 15.131 | 15.131 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085389 | 0.085389 | 0.085389 | 0.0 | 0.55 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.20964 | 0.20964 | 0.20964 | 0.0 | 1.36 Other | | 0.01297 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275682 ave 275682 max 275682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275682 Ave neighs/atom = 137.841 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.088036412101, Press = 254.389863476395 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17347.424 -17347.424 -17431.428 -17431.428 325.10481 325.10481 31839.438 31839.438 -1285.2871 -1285.2871 6000 -17345.631 -17345.631 -17428.437 -17428.437 320.4689 320.4689 31802.489 31802.489 2330.8207 2330.8207 Loop time of 14.8905 on 1 procs for 1000 steps with 2000 atoms Performance: 5.802 ns/day, 4.136 hours/ns, 67.157 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.547 | 14.547 | 14.547 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056587 | 0.056587 | 0.056587 | 0.0 | 0.38 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21349 | 0.21349 | 0.21349 | 0.0 | 1.43 Other | | 0.07329 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275348 ave 275348 max 275348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275348 Ave neighs/atom = 137.674 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.480372306832, Press = 26.1235467185149 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17345.631 -17345.631 -17428.437 -17428.437 320.4689 320.4689 31802.489 31802.489 2330.8207 2330.8207 7000 -17347.021 -17347.021 -17432.594 -17432.594 331.17556 331.17556 31799.921 31799.921 2672.8342 2672.8342 Loop time of 15.4949 on 1 procs for 1000 steps with 2000 atoms Performance: 5.576 ns/day, 4.304 hours/ns, 64.537 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.063 | 15.063 | 15.063 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18586 | 0.18586 | 0.18586 | 0.0 | 1.20 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21341 | 0.21341 | 0.21341 | 0.0 | 1.38 Other | | 0.03307 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275968 ave 275968 max 275968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275968 Ave neighs/atom = 137.984 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.206960192827, Press = -14.3663369169329 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17347.021 -17347.021 -17432.594 -17432.594 331.17556 331.17556 31799.921 31799.921 2672.8342 2672.8342 8000 -17345.535 -17345.535 -17435.367 -17435.367 347.65813 347.65813 31810.765 31810.765 1492.1883 1492.1883 Loop time of 14.2157 on 1 procs for 1000 steps with 2000 atoms Performance: 6.078 ns/day, 3.949 hours/ns, 70.345 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.813 | 13.813 | 13.813 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10522 | 0.10522 | 0.10522 | 0.0 | 0.74 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.26425 | 0.26425 | 0.26425 | 0.0 | 1.86 Other | | 0.03285 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275642 ave 275642 max 275642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275642 Ave neighs/atom = 137.821 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.854004579712, Press = -20.0957968840784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17345.535 -17345.535 -17435.367 -17435.367 347.65813 347.65813 31810.765 31810.765 1492.1883 1492.1883 9000 -17346.577 -17346.577 -17432.194 -17432.194 331.34824 331.34824 31832.333 31832.333 -783.71647 -783.71647 Loop time of 14.3069 on 1 procs for 1000 steps with 2000 atoms Performance: 6.039 ns/day, 3.974 hours/ns, 69.896 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.967 | 13.967 | 13.967 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035539 | 0.035539 | 0.035539 | 0.0 | 0.25 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.25133 | 0.25133 | 0.25133 | 0.0 | 1.76 Other | | 0.05308 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275506 ave 275506 max 275506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275506 Ave neighs/atom = 137.753 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.066870130817, Press = -1.08689159556097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17346.577 -17346.577 -17432.194 -17432.194 331.34824 331.34824 31832.333 31832.333 -783.71647 -783.71647 10000 -17349.256 -17349.256 -17434.956 -17434.956 331.66778 331.66778 31851.856 31851.856 -2770.6805 -2770.6805 Loop time of 14.3621 on 1 procs for 1000 steps with 2000 atoms Performance: 6.016 ns/day, 3.989 hours/ns, 69.628 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.091 | 14.091 | 14.091 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08512 | 0.08512 | 0.08512 | 0.0 | 0.59 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 0.17292 | 0.17292 | 0.17292 | 0.0 | 1.20 Other | | 0.01296 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275560 ave 275560 max 275560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275560 Ave neighs/atom = 137.78 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.151119615123, Press = -7.06250184542984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17349.256 -17349.256 -17434.956 -17434.956 331.66778 331.66778 31851.856 31851.856 -2770.6805 -2770.6805 11000 -17345.977 -17345.977 -17429.909 -17429.909 324.82458 324.82458 31851.272 31851.272 -2345.2513 -2345.2513 Loop time of 14.2896 on 1 procs for 1000 steps with 2000 atoms Performance: 6.046 ns/day, 3.969 hours/ns, 69.981 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.969 | 13.969 | 13.969 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075033 | 0.075033 | 0.075033 | 0.0 | 0.53 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21292 | 0.21292 | 0.21292 | 0.0 | 1.49 Other | | 0.0331 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275156 ave 275156 max 275156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275156 Ave neighs/atom = 137.578 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.531691726094, Press = -3.17206736089908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17345.977 -17345.977 -17429.909 -17429.909 324.82458 324.82458 31851.272 31851.272 -2345.2513 -2345.2513 12000 -17343.026 -17343.026 -17430.356 -17430.356 337.97647 337.97647 31835.201 31835.201 -806.08743 -806.08743 Loop time of 13.6351 on 1 procs for 1000 steps with 2000 atoms Performance: 6.337 ns/day, 3.788 hours/ns, 73.340 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.382 | 13.382 | 13.382 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054887 | 0.054887 | 0.054887 | 0.0 | 0.40 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.18493 | 0.18493 | 0.18493 | 0.0 | 1.36 Other | | 0.01279 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275378 ave 275378 max 275378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275378 Ave neighs/atom = 137.689 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.577602231094, Press = 3.56829610282166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17343.026 -17343.026 -17430.356 -17430.356 337.97647 337.97647 31835.201 31835.201 -806.08743 -806.08743 13000 -17345.556 -17345.556 -17433.006 -17433.006 338.43782 338.43782 31842.642 31842.642 -1864.7514 -1864.7514 Loop time of 12.791 on 1 procs for 1000 steps with 2000 atoms Performance: 6.755 ns/day, 3.553 hours/ns, 78.180 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.491 | 12.491 | 12.491 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094774 | 0.094774 | 0.094774 | 0.0 | 0.74 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.17211 | 0.17211 | 0.17211 | 0.0 | 1.35 Other | | 0.03276 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275766 ave 275766 max 275766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275766 Ave neighs/atom = 137.883 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.016513205528, Press = 1.78369905120444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17345.556 -17345.556 -17433.006 -17433.006 338.43782 338.43782 31842.642 31842.642 -1864.7514 -1864.7514 14000 -17346.39 -17346.39 -17432.961 -17432.961 335.03793 335.03793 31854.173 31854.173 -2678.5943 -2678.5943 Loop time of 13.3383 on 1 procs for 1000 steps with 2000 atoms Performance: 6.478 ns/day, 3.705 hours/ns, 74.972 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.038 | 13.038 | 13.038 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094448 | 0.094448 | 0.094448 | 0.0 | 0.71 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19252 | 0.19252 | 0.19252 | 0.0 | 1.44 Other | | 0.01284 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275428 ave 275428 max 275428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275428 Ave neighs/atom = 137.714 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.894581041936, Press = 6.38316534666173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17346.39 -17346.39 -17432.961 -17432.961 335.03793 335.03793 31854.173 31854.173 -2678.5943 -2678.5943 15000 -17347.12 -17347.12 -17431.957 -17431.957 328.32849 328.32849 31818.729 31818.729 531.35406 531.35406 Loop time of 13.6514 on 1 procs for 1000 steps with 2000 atoms Performance: 6.329 ns/day, 3.792 hours/ns, 73.253 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.41 | 13.41 | 13.41 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054976 | 0.054976 | 0.054976 | 0.0 | 0.40 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13279 | 0.13279 | 0.13279 | 0.0 | 0.97 Other | | 0.0531 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275198 ave 275198 max 275198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275198 Ave neighs/atom = 137.599 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.848274479524, Press = 12.9688076954239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17347.12 -17347.12 -17431.957 -17431.957 328.32849 328.32849 31818.729 31818.729 531.35406 531.35406 16000 -17344.571 -17344.571 -17432.14 -17432.14 338.901 338.901 31789.981 31789.981 3341.26 3341.26 Loop time of 13.9697 on 1 procs for 1000 steps with 2000 atoms Performance: 6.185 ns/day, 3.880 hours/ns, 71.583 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.657 | 13.657 | 13.657 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068679 | 0.068679 | 0.068679 | 0.0 | 0.49 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.21166 | 0.21166 | 0.21166 | 0.0 | 1.52 Other | | 0.03284 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275864 ave 275864 max 275864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275864 Ave neighs/atom = 137.932 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.877413570785, Press = 6.69728114719321 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17344.571 -17344.571 -17432.14 -17432.14 338.901 338.901 31789.981 31789.981 3341.26 3341.26 17000 -17347.179 -17347.179 -17435.77 -17435.77 342.85716 342.85716 31808.181 31808.181 1382.0641 1382.0641 Loop time of 12.8397 on 1 procs for 1000 steps with 2000 atoms Performance: 6.729 ns/day, 3.567 hours/ns, 77.883 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.617 | 12.617 | 12.617 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034593 | 0.034593 | 0.034593 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15495 | 0.15495 | 0.15495 | 0.0 | 1.21 Other | | 0.03294 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275842 ave 275842 max 275842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275842 Ave neighs/atom = 137.921 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.014583131871, Press = 1.48844156917557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17347.179 -17347.179 -17435.77 -17435.77 342.85716 342.85716 31808.181 31808.181 1382.0641 1382.0641 18000 -17345.68 -17345.68 -17431.127 -17431.127 330.6888 330.6888 31844.316 31844.316 -1648.7416 -1648.7416 Loop time of 14.0404 on 1 procs for 1000 steps with 2000 atoms Performance: 6.154 ns/day, 3.900 hours/ns, 71.223 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.609 | 13.609 | 13.609 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1653 | 0.1653 | 0.1653 | 0.0 | 1.18 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.23334 | 0.23334 | 0.23334 | 0.0 | 1.66 Other | | 0.03298 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275530 ave 275530 max 275530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275530 Ave neighs/atom = 137.765 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.040634943205, Press = 1.99200794448143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17345.68 -17345.68 -17431.127 -17431.127 330.6888 330.6888 31844.316 31844.316 -1648.7416 -1648.7416 19000 -17351.981 -17351.981 -17436.12 -17436.12 325.62644 325.62644 31826.217 31826.217 -479.3291 -479.3291 Loop time of 14.3767 on 1 procs for 1000 steps with 2000 atoms Performance: 6.010 ns/day, 3.994 hours/ns, 69.557 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.963 | 13.963 | 13.963 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12795 | 0.12795 | 0.12795 | 0.0 | 0.89 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23257 | 0.23257 | 0.23257 | 0.0 | 1.62 Other | | 0.05293 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275412 ave 275412 max 275412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275412 Ave neighs/atom = 137.706 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.836383346691, Press = 2.26513142296702 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17351.981 -17351.981 -17436.12 -17436.12 325.62644 325.62644 31826.217 31826.217 -479.3291 -479.3291 20000 -17344.931 -17344.931 -17430.901 -17430.901 332.71041 332.71041 31849.12 31849.12 -2144.7215 -2144.7215 Loop time of 12.7083 on 1 procs for 1000 steps with 2000 atoms Performance: 6.799 ns/day, 3.530 hours/ns, 78.689 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.385 | 12.385 | 12.385 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095075 | 0.095075 | 0.095075 | 0.0 | 0.75 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21519 | 0.21519 | 0.21519 | 0.0 | 1.69 Other | | 0.01295 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275198 ave 275198 max 275198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275198 Ave neighs/atom = 137.599 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.633163105915, Press = 8.53163989467739 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17344.931 -17344.931 -17430.901 -17430.901 332.71041 332.71041 31849.12 31849.12 -2144.7215 -2144.7215 21000 -17349.659 -17349.659 -17436.491 -17436.491 336.05028 336.05028 31790.768 31790.768 2922.552 2922.552 Loop time of 12.9612 on 1 procs for 1000 steps with 2000 atoms Performance: 6.666 ns/day, 3.600 hours/ns, 77.153 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.563 | 12.563 | 12.563 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092477 | 0.092477 | 0.092477 | 0.0 | 0.71 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.29289 | 0.29289 | 0.29289 | 0.0 | 2.26 Other | | 0.01306 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275648 ave 275648 max 275648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275648 Ave neighs/atom = 137.824 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.551497042419, Press = 6.82336384236101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17349.659 -17349.659 -17436.491 -17436.491 336.05028 336.05028 31790.768 31790.768 2922.552 2922.552 22000 -17344.663 -17344.663 -17431.306 -17431.306 335.32008 335.32008 31786.942 31786.942 3727.0644 3727.0644 Loop time of 13.016 on 1 procs for 1000 steps with 2000 atoms Performance: 6.638 ns/day, 3.616 hours/ns, 76.828 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.719 | 12.719 | 12.719 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075012 | 0.075012 | 0.075012 | 0.0 | 0.58 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20897 | 0.20897 | 0.20897 | 0.0 | 1.61 Other | | 0.01289 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275392 ave 275392 max 275392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275392 Ave neighs/atom = 137.696 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.433416839342, Press = 2.5235228606766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17344.663 -17344.663 -17431.306 -17431.306 335.32008 335.32008 31786.942 31786.942 3727.0644 3727.0644 23000 -17347.606 -17347.606 -17433.717 -17433.717 333.25755 333.25755 31809.374 31809.374 1340.8459 1340.8459 Loop time of 13.2257 on 1 procs for 1000 steps with 2000 atoms Performance: 6.533 ns/day, 3.674 hours/ns, 75.610 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.905 | 12.905 | 12.905 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094588 | 0.094588 | 0.094588 | 0.0 | 0.72 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15285 | 0.15285 | 0.15285 | 0.0 | 1.16 Other | | 0.073 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275990 ave 275990 max 275990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275990 Ave neighs/atom = 137.995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.391453162972, Press = -0.204218483199901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17347.606 -17347.606 -17433.717 -17433.717 333.25755 333.25755 31809.374 31809.374 1340.8459 1340.8459 24000 -17345.97 -17345.97 -17432.677 -17432.677 335.56332 335.56332 31805.056 31805.056 1943.083 1943.083 Loop time of 11.6793 on 1 procs for 1000 steps with 2000 atoms Performance: 7.398 ns/day, 3.244 hours/ns, 85.622 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.34 | 11.34 | 11.34 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074908 | 0.074908 | 0.074908 | 0.0 | 0.64 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1943 | 0.1943 | 0.1943 | 0.0 | 1.66 Other | | 0.06997 | | | 0.60 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275522 ave 275522 max 275522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275522 Ave neighs/atom = 137.761 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.42835960612, Press = 1.20072393813068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17345.97 -17345.97 -17432.677 -17432.677 335.56332 335.56332 31805.056 31805.056 1943.083 1943.083 25000 -17345.744 -17345.744 -17433.682 -17433.682 340.32888 340.32888 31815.762 31815.762 832.746 832.746 Loop time of 12.6362 on 1 procs for 1000 steps with 2000 atoms Performance: 6.838 ns/day, 3.510 hours/ns, 79.138 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.206 | 12.206 | 12.206 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094876 | 0.094876 | 0.094876 | 0.0 | 0.75 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.27268 | 0.27268 | 0.27268 | 0.0 | 2.16 Other | | 0.06288 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275678 ave 275678 max 275678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275678 Ave neighs/atom = 137.839 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.455599362457, Press = 1.52082572528269 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17345.744 -17345.744 -17433.682 -17433.682 340.32888 340.32888 31815.762 31815.762 832.746 832.746 26000 -17345.956 -17345.956 -17430.882 -17430.882 328.67524 328.67524 31830.676 31830.676 -355.19694 -355.19694 Loop time of 12.5892 on 1 procs for 1000 steps with 2000 atoms Performance: 6.863 ns/day, 3.497 hours/ns, 79.433 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.112 | 12.112 | 12.112 | 0.0 | 96.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12482 | 0.12482 | 0.12482 | 0.0 | 0.99 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.33947 | 0.33947 | 0.33947 | 0.0 | 2.70 Other | | 0.01293 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275606 ave 275606 max 275606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275606 Ave neighs/atom = 137.803 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.540946724858, Press = 1.29918542993941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17345.956 -17345.956 -17430.882 -17430.882 328.67524 328.67524 31830.676 31830.676 -355.19694 -355.19694 27000 -17346.767 -17346.767 -17430.291 -17430.291 323.2458 323.2458 31803.276 31803.276 2278.9669 2278.9669 Loop time of 12.9126 on 1 procs for 1000 steps with 2000 atoms Performance: 6.691 ns/day, 3.587 hours/ns, 77.444 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.554 | 12.554 | 12.554 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055085 | 0.055085 | 0.055085 | 0.0 | 0.43 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.27091 | 0.27091 | 0.27091 | 0.0 | 2.10 Other | | 0.03297 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275614 ave 275614 max 275614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275614 Ave neighs/atom = 137.807 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.475770561593, Press = 2.02554082463657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17346.767 -17346.767 -17430.291 -17430.291 323.2458 323.2458 31803.276 31803.276 2278.9669 2278.9669 28000 -17351.468 -17351.468 -17436.488 -17436.488 329.03657 329.03657 31803.635 31803.635 1596.3626 1596.3626 Loop time of 12.4724 on 1 procs for 1000 steps with 2000 atoms Performance: 6.927 ns/day, 3.465 hours/ns, 80.177 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.152 | 12.152 | 12.152 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054911 | 0.054911 | 0.054911 | 0.0 | 0.44 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23269 | 0.23269 | 0.23269 | 0.0 | 1.87 Other | | 0.03283 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275960 ave 275960 max 275960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275960 Ave neighs/atom = 137.98 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.427848769202, Press = 0.31641236347566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17351.468 -17351.468 -17436.488 -17436.488 329.03657 329.03657 31803.635 31803.635 1596.3626 1596.3626 29000 -17345.481 -17345.481 -17434.276 -17434.276 343.64648 343.64648 31833.289 31833.289 -905.3404 -905.3404 Loop time of 12.7987 on 1 procs for 1000 steps with 2000 atoms Performance: 6.751 ns/day, 3.555 hours/ns, 78.133 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.458 | 12.458 | 12.458 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074643 | 0.074643 | 0.074643 | 0.0 | 0.58 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.25286 | 0.25286 | 0.25286 | 0.0 | 1.98 Other | | 0.01273 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275322 ave 275322 max 275322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275322 Ave neighs/atom = 137.661 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.322104749448, Press = -0.203060526693557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17345.481 -17345.481 -17434.276 -17434.276 343.64648 343.64648 31833.289 31833.289 -905.3404 -905.3404 30000 -17347.805 -17347.805 -17434.428 -17434.428 335.23724 335.23724 31851.818 31851.818 -2701.3788 -2701.3788 Loop time of 12.129 on 1 procs for 1000 steps with 2000 atoms Performance: 7.123 ns/day, 3.369 hours/ns, 82.447 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.969 | 11.969 | 11.969 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054787 | 0.054787 | 0.054787 | 0.0 | 0.45 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.092592 | 0.092592 | 0.092592 | 0.0 | 0.76 Other | | 0.0127 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275098 ave 275098 max 275098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275098 Ave neighs/atom = 137.549 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.241816151291, Press = 0.301682291954888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17347.805 -17347.805 -17434.428 -17434.428 335.23724 335.23724 31851.818 31851.818 -2701.3788 -2701.3788 31000 -17346.358 -17346.358 -17433.467 -17433.467 337.12062 337.12062 31826.31 31826.31 -176.0161 -176.0161 Loop time of 12.8505 on 1 procs for 1000 steps with 2000 atoms Performance: 6.723 ns/day, 3.570 hours/ns, 77.818 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.585 | 12.585 | 12.585 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034984 | 0.034984 | 0.034984 | 0.0 | 0.27 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18775 | 0.18775 | 0.18775 | 0.0 | 1.46 Other | | 0.04279 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275158 ave 275158 max 275158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275158 Ave neighs/atom = 137.579 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.201450224213, Press = 1.33749289205817 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17346.358 -17346.358 -17433.467 -17433.467 337.12062 337.12062 31826.31 31826.31 -176.0161 -176.0161 32000 -17341.121 -17341.121 -17428.956 -17428.956 339.92852 339.92852 31822.893 31822.893 668.64523 668.64523 Loop time of 12.3736 on 1 procs for 1000 steps with 2000 atoms Performance: 6.983 ns/day, 3.437 hours/ns, 80.817 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.144 | 12.144 | 12.144 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045195 | 0.045195 | 0.045195 | 0.0 | 0.37 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15166 | 0.15166 | 0.15166 | 0.0 | 1.23 Other | | 0.03268 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275444 ave 275444 max 275444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275444 Ave neighs/atom = 137.722 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.315325420887, Press = 0.928248298905214 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17341.121 -17341.121 -17428.956 -17428.956 339.92852 339.92852 31822.893 31822.893 668.64523 668.64523 33000 -17347.913 -17347.913 -17434.18 -17434.18 333.86347 333.86347 31823.407 31823.407 -81.494209 -81.494209 Loop time of 15.3146 on 1 procs for 1000 steps with 2000 atoms Performance: 5.642 ns/day, 4.254 hours/ns, 65.297 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.025 | 15.025 | 15.025 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054572 | 0.054572 | 0.054572 | 0.0 | 0.36 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.2023 | 0.2023 | 0.2023 | 0.0 | 1.32 Other | | 0.03265 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276076 ave 276076 max 276076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276076 Ave neighs/atom = 138.038 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.434144927108, Press = 1.12108866801422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17347.913 -17347.913 -17434.18 -17434.18 333.86347 333.86347 31823.407 31823.407 -81.494209 -81.494209 34000 -17349.465 -17349.465 -17432.411 -17432.411 321.00925 321.00925 31818.27 31818.27 454.65785 454.65785 Loop time of 14.2862 on 1 procs for 1000 steps with 2000 atoms Performance: 6.048 ns/day, 3.968 hours/ns, 69.998 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.888 | 13.888 | 13.888 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074521 | 0.074521 | 0.074521 | 0.0 | 0.52 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.26125 | 0.26125 | 0.26125 | 0.0 | 1.83 Other | | 0.06268 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275538 ave 275538 max 275538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275538 Ave neighs/atom = 137.769 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.427148362318, Press = -0.572163915133201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17349.465 -17349.465 -17432.411 -17432.411 321.00925 321.00925 31818.27 31818.27 454.65785 454.65785 35000 -17345.918 -17345.918 -17430.357 -17430.357 326.78834 326.78834 31840.981 31840.981 -1395.187 -1395.187 Loop time of 13.4364 on 1 procs for 1000 steps with 2000 atoms Performance: 6.430 ns/day, 3.732 hours/ns, 74.425 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.028 | 13.028 | 13.028 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094362 | 0.094362 | 0.094362 | 0.0 | 0.70 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.26176 | 0.26176 | 0.26176 | 0.0 | 1.95 Other | | 0.05275 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275870 ave 275870 max 275870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275870 Ave neighs/atom = 137.935 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.418398163345, Press = -0.57510419575962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17345.918 -17345.918 -17430.357 -17430.357 326.78834 326.78834 31840.981 31840.981 -1395.187 -1395.187 36000 -17347.713 -17347.713 -17433.561 -17433.561 332.24116 332.24116 31858.556 31858.556 -3401.8597 -3401.8597 Loop time of 13.5858 on 1 procs for 1000 steps with 2000 atoms Performance: 6.360 ns/day, 3.774 hours/ns, 73.607 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.226 | 13.226 | 13.226 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05492 | 0.05492 | 0.05492 | 0.0 | 0.40 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.29284 | 0.29284 | 0.29284 | 0.0 | 2.16 Other | | 0.01242 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275496 ave 275496 max 275496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275496 Ave neighs/atom = 137.748 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.44464229792, Press = 0.480195634315756 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17347.713 -17347.713 -17433.561 -17433.561 332.24116 332.24116 31858.556 31858.556 -3401.8597 -3401.8597 37000 -17342.794 -17342.794 -17433.303 -17433.303 350.28172 350.28172 31842.153 31842.153 -1561.6683 -1561.6683 Loop time of 12.7341 on 1 procs for 1000 steps with 2000 atoms Performance: 6.785 ns/day, 3.537 hours/ns, 78.529 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.435 | 12.435 | 12.435 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054237 | 0.054237 | 0.054237 | 0.0 | 0.43 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23198 | 0.23198 | 0.23198 | 0.0 | 1.82 Other | | 0.01264 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275264 ave 275264 max 275264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275264 Ave neighs/atom = 137.632 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.510714411114, Press = 0.844906574762386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17342.794 -17342.794 -17433.303 -17433.303 350.28172 350.28172 31842.153 31842.153 -1561.6683 -1561.6683 38000 -17347.01 -17347.01 -17434.278 -17434.278 337.73798 337.73798 31870.708 31870.708 -4441.5283 -4441.5283 Loop time of 12.5195 on 1 procs for 1000 steps with 2000 atoms Performance: 6.901 ns/day, 3.478 hours/ns, 79.876 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.122 | 12.122 | 12.122 | 0.0 | 96.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1045 | 0.1045 | 0.1045 | 0.0 | 0.83 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.24052 | 0.24052 | 0.24052 | 0.0 | 1.92 Other | | 0.05247 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275350 ave 275350 max 275350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275350 Ave neighs/atom = 137.675 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.515255119355, Press = -0.860249763172735 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17347.01 -17347.01 -17434.278 -17434.278 337.73798 337.73798 31870.708 31870.708 -4441.5283 -4441.5283 39000 -17346.402 -17346.402 -17431.063 -17431.063 327.64584 327.64584 31878.624 31878.624 -5147.3323 -5147.3323 Loop time of 11.1702 on 1 procs for 1000 steps with 2000 atoms Performance: 7.735 ns/day, 3.103 hours/ns, 89.524 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.779 | 10.779 | 10.779 | 0.0 | 96.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054698 | 0.054698 | 0.054698 | 0.0 | 0.49 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.31313 | 0.31313 | 0.31313 | 0.0 | 2.80 Other | | 0.02294 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274992 ave 274992 max 274992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274992 Ave neighs/atom = 137.496 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.508946880898, Press = 0.622060776365028 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17346.402 -17346.402 -17431.063 -17431.063 327.64584 327.64584 31878.624 31878.624 -5147.3323 -5147.3323 40000 -17349.889 -17349.889 -17433.207 -17433.207 322.4489 322.4489 31851.964 31851.964 -2744.8351 -2744.8351 Loop time of 12.4049 on 1 procs for 1000 steps with 2000 atoms Performance: 6.965 ns/day, 3.446 hours/ns, 80.613 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.897 | 11.897 | 11.897 | 0.0 | 95.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074823 | 0.074823 | 0.074823 | 0.0 | 0.60 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.37046 | 0.37046 | 0.37046 | 0.0 | 2.99 Other | | 0.06292 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275230 ave 275230 max 275230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275230 Ave neighs/atom = 137.615 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.423605640171, Press = 1.02435509464363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17349.889 -17349.889 -17433.207 -17433.207 322.4489 322.4489 31851.964 31851.964 -2744.8351 -2744.8351 41000 -17347.848 -17347.848 -17433.527 -17433.527 331.58623 331.58623 31843.918 31843.918 -1950.7537 -1950.7537 Loop time of 11.4071 on 1 procs for 1000 steps with 2000 atoms Performance: 7.574 ns/day, 3.169 hours/ns, 87.665 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.176 | 11.176 | 11.176 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12799 | 0.12799 | 0.12799 | 0.0 | 1.12 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.091138 | 0.091138 | 0.091138 | 0.0 | 0.80 Other | | 0.01237 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275262 ave 275262 max 275262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275262 Ave neighs/atom = 137.631 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.384270497938, Press = 1.83355885943229 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17347.848 -17347.848 -17433.527 -17433.527 331.58623 331.58623 31843.918 31843.918 -1950.7537 -1950.7537 42000 -17345.703 -17345.703 -17432.561 -17432.561 336.14758 336.14758 31844.874 31844.874 -1943.3747 -1943.3747 Loop time of 12.8858 on 1 procs for 1000 steps with 2000 atoms Performance: 6.705 ns/day, 3.579 hours/ns, 77.605 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.567 | 12.567 | 12.567 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094433 | 0.094433 | 0.094433 | 0.0 | 0.73 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19186 | 0.19186 | 0.19186 | 0.0 | 1.49 Other | | 0.03276 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275358 ave 275358 max 275358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275358 Ave neighs/atom = 137.679 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.332807747071, Press = 2.07271515460786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17345.703 -17345.703 -17432.561 -17432.561 336.14758 336.14758 31844.874 31844.874 -1943.3747 -1943.3747 43000 -17349.521 -17349.521 -17433.803 -17433.803 326.18125 326.18125 31811.132 31811.132 1057.4104 1057.4104 Loop time of 11.9904 on 1 procs for 1000 steps with 2000 atoms Performance: 7.206 ns/day, 3.331 hours/ns, 83.400 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.691 | 11.691 | 11.691 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055224 | 0.055224 | 0.055224 | 0.0 | 0.46 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.21097 | 0.21097 | 0.21097 | 0.0 | 1.76 Other | | 0.03277 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275428 ave 275428 max 275428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275428 Ave neighs/atom = 137.714 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.29344440686, Press = 1.88955520893839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17349.521 -17349.521 -17433.803 -17433.803 326.18125 326.18125 31811.132 31811.132 1057.4104 1057.4104 44000 -17346.074 -17346.074 -17435.47 -17435.47 345.97218 345.97218 31813.933 31813.933 757.05131 757.05131 Loop time of 13.0704 on 1 procs for 1000 steps with 2000 atoms Performance: 6.610 ns/day, 3.631 hours/ns, 76.509 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.753 | 12.753 | 12.753 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074289 | 0.074289 | 0.074289 | 0.0 | 0.57 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.1908 | 0.1908 | 0.1908 | 0.0 | 1.46 Other | | 0.05265 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275528 ave 275528 max 275528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275528 Ave neighs/atom = 137.764 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.215996726867, Press = 1.00712631604657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17346.074 -17346.074 -17435.47 -17435.47 345.97218 345.97218 31813.933 31813.933 757.05131 757.05131 45000 -17349.058 -17349.058 -17432.316 -17432.316 322.21518 322.21518 31819.813 31819.813 533.19232 533.19232 Loop time of 13.1995 on 1 procs for 1000 steps with 2000 atoms Performance: 6.546 ns/day, 3.667 hours/ns, 75.760 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.861 | 12.861 | 12.861 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074512 | 0.074512 | 0.074512 | 0.0 | 0.56 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21161 | 0.21161 | 0.21161 | 0.0 | 1.60 Other | | 0.05275 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275514 ave 275514 max 275514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275514 Ave neighs/atom = 137.757 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.190096486627, Press = 0.44655815496435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17349.058 -17349.058 -17432.316 -17432.316 322.21518 322.21518 31819.813 31819.813 533.19232 533.19232 46000 -17349.913 -17349.913 -17433.85 -17433.85 324.8436 324.8436 31831.889 31831.889 -903.03874 -903.03874 Loop time of 13.2753 on 1 procs for 1000 steps with 2000 atoms Performance: 6.508 ns/day, 3.688 hours/ns, 75.328 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.946 | 12.946 | 12.946 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074453 | 0.074453 | 0.074453 | 0.0 | 0.56 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20238 | 0.20238 | 0.20238 | 0.0 | 1.52 Other | | 0.05273 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275596 ave 275596 max 275596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275596 Ave neighs/atom = 137.798 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.184095588152, Press = 0.734051331049306 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17349.913 -17349.913 -17433.85 -17433.85 324.8436 324.8436 31831.889 31831.889 -903.03874 -903.03874 47000 -17345.367 -17345.367 -17431.631 -17431.631 333.85075 333.85075 31851.88 31851.88 -2507.2691 -2507.2691 Loop time of 12.9986 on 1 procs for 1000 steps with 2000 atoms Performance: 6.647 ns/day, 3.611 hours/ns, 76.931 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.66 | 12.66 | 12.66 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11474 | 0.11474 | 0.11474 | 0.0 | 0.88 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19122 | 0.19122 | 0.19122 | 0.0 | 1.47 Other | | 0.03281 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275536 ave 275536 max 275536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275536 Ave neighs/atom = 137.768 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.160383555195, Press = 0.32898025572954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17345.367 -17345.367 -17431.631 -17431.631 333.85075 333.85075 31851.88 31851.88 -2507.2691 -2507.2691 48000 -17350.17 -17350.17 -17431.991 -17431.991 316.65571 316.65571 31873.993 31873.993 -4702.2654 -4702.2654 Loop time of 12.3196 on 1 procs for 1000 steps with 2000 atoms Performance: 7.013 ns/day, 3.422 hours/ns, 81.172 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.97 | 11.97 | 11.97 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074661 | 0.074661 | 0.074661 | 0.0 | 0.61 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.22193 | 0.22193 | 0.22193 | 0.0 | 1.80 Other | | 0.05272 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275370 ave 275370 max 275370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275370 Ave neighs/atom = 137.685 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.151592637761, Press = 1.17083941154738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17350.17 -17350.17 -17431.991 -17431.991 316.65571 316.65571 31873.993 31873.993 -4702.2654 -4702.2654 49000 -17344.898 -17344.898 -17432.452 -17432.452 338.84166 338.84166 31849.412 31849.412 -2177.8702 -2177.8702 Loop time of 12.5335 on 1 procs for 1000 steps with 2000 atoms Performance: 6.894 ns/day, 3.482 hours/ns, 79.786 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.342 | 12.342 | 12.342 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055145 | 0.055145 | 0.055145 | 0.0 | 0.44 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12421 | 0.12421 | 0.12421 | 0.0 | 0.99 Other | | 0.01256 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275206 ave 275206 max 275206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275206 Ave neighs/atom = 137.603 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.089333605903, Press = 1.80159020584478 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17344.898 -17344.898 -17432.452 -17432.452 338.84166 338.84166 31849.412 31849.412 -2177.8702 -2177.8702 50000 -17343.564 -17343.564 -17431.194 -17431.194 339.13601 339.13601 31837.913 31837.913 -1045.5336 -1045.5336 Loop time of 12.3348 on 1 procs for 1000 steps with 2000 atoms Performance: 7.005 ns/day, 3.426 hours/ns, 81.071 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.055 | 12.055 | 12.055 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054461 | 0.054461 | 0.054461 | 0.0 | 0.44 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19224 | 0.19224 | 0.19224 | 0.0 | 1.56 Other | | 0.03273 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275154 ave 275154 max 275154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275154 Ave neighs/atom = 137.577 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.076630809524, Press = 1.27842249011511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17343.564 -17343.564 -17431.194 -17431.194 339.13601 339.13601 31837.913 31837.913 -1045.5336 -1045.5336 51000 -17347.019 -17347.019 -17432.64 -17432.64 331.36228 331.36228 31837.799 31837.799 -1144.6123 -1144.6123 Loop time of 12.8703 on 1 procs for 1000 steps with 2000 atoms Performance: 6.713 ns/day, 3.575 hours/ns, 77.698 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.631 | 12.631 | 12.631 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054192 | 0.054192 | 0.054192 | 0.0 | 0.42 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15268 | 0.15268 | 0.15268 | 0.0 | 1.19 Other | | 0.03286 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275600 ave 275600 max 275600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275600 Ave neighs/atom = 137.8 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.157438885137, Press = 1.52382134593836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17347.019 -17347.019 -17432.64 -17432.64 331.36228 331.36228 31837.799 31837.799 -1144.6123 -1144.6123 52000 -17343.541 -17343.541 -17431.951 -17431.951 342.15361 342.15361 31810.432 31810.432 1514.136 1514.136 Loop time of 11.25 on 1 procs for 1000 steps with 2000 atoms Performance: 7.680 ns/day, 3.125 hours/ns, 88.889 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.995 | 10.995 | 10.995 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053982 | 0.053982 | 0.053982 | 0.0 | 0.48 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.16821 | 0.16821 | 0.16821 | 0.0 | 1.50 Other | | 0.03254 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275448 ave 275448 max 275448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275448 Ave neighs/atom = 137.724 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.168076191577, Press = 2.28761733316861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17343.541 -17343.541 -17431.951 -17431.951 342.15361 342.15361 31810.432 31810.432 1514.136 1514.136 53000 -17349.012 -17349.012 -17433.032 -17433.032 325.16715 325.16715 31802.353 31802.353 2165.3706 2165.3706 Loop time of 11.4322 on 1 procs for 1000 steps with 2000 atoms Performance: 7.558 ns/day, 3.176 hours/ns, 87.472 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.166 | 11.166 | 11.166 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10154 | 0.10154 | 0.10154 | 0.0 | 0.89 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15191 | 0.15191 | 0.15191 | 0.0 | 1.33 Other | | 0.01282 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275598 ave 275598 max 275598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275598 Ave neighs/atom = 137.799 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.214151128916, Press = 0.864878013147258 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17349.012 -17349.012 -17433.032 -17433.032 325.16715 325.16715 31802.353 31802.353 2165.3706 2165.3706 54000 -17346.707 -17346.707 -17434.928 -17434.928 341.42301 341.42301 31817.207 31817.207 568.32037 568.32037 Loop time of 11.576 on 1 procs for 1000 steps with 2000 atoms Performance: 7.464 ns/day, 3.216 hours/ns, 86.386 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.213 | 11.213 | 11.213 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03477 | 0.03477 | 0.03477 | 0.0 | 0.30 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.31519 | 0.31519 | 0.31519 | 0.0 | 2.72 Other | | 0.01252 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275628 ave 275628 max 275628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275628 Ave neighs/atom = 137.814 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.218170715054, Press = 0.726260020790225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17346.707 -17346.707 -17434.928 -17434.928 341.42301 341.42301 31817.207 31817.207 568.32037 568.32037 55000 -17342.016 -17342.016 -17429.967 -17429.967 340.37701 340.37701 31822.561 31822.561 469.52199 469.52199 Loop time of 11.6591 on 1 procs for 1000 steps with 2000 atoms Performance: 7.411 ns/day, 3.239 hours/ns, 85.770 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.37 | 11.37 | 11.37 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09477 | 0.09477 | 0.09477 | 0.0 | 0.81 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.17189 | 0.17189 | 0.17189 | 0.0 | 1.47 Other | | 0.02277 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 275418 ave 275418 max 275418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275418 Ave neighs/atom = 137.709 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 31824.5297572993 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0