# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.248509056866169*${_u_distance} variable latticeconst_converted equal 5.248509056866169*1 lattice fcc ${latticeconst_converted} lattice fcc 5.24850905686617 Lattice spacing in x,y,z = 5.24851 5.24851 5.24851 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (52.4851 52.4851 52.4851) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000806093 secs variable mass_converted equal 39.948*${_u_mass} variable mass_converted equal 39.948*1 kim_interactions Ar #=== BEGIN kim_interactions ================================== pair_style kim LJ_Shifted_Bernardes_1958MedCutoff_Ar__MO_126566794224_004 pair_coeff * * Ar #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 39.948 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 144579.877647162 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 144579.877647162/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 144579.877647162/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 144579.877647162/(1*1*${_u_distance}) variable V0_metal equal 144579.877647162/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 144579.877647162*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 144579.877647162 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 0.2" variable T_up equal "253.15 + 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 = 15.5 ghost atom cutoff = 15.5 binsize = 7.75, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 15.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -215.16593 -215.16593 -346.02203 -346.02203 253.15 253.15 144579.88 144579.88 966.73067 966.73067 1000 -83.516385 -83.516385 -203.83205 -203.83205 232.7588 232.7588 197371.47 197371.47 1475.2292 1475.2292 Loop time of 67.2689 on 1 procs for 1000 steps with 4000 atoms Performance: 1.284 ns/day, 18.686 hours/ns, 14.866 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.632 | 65.632 | 65.632 | 0.0 | 97.57 Neigh | 1.1636 | 1.1636 | 1.1636 | 0.0 | 1.73 Comm | 0.14364 | 0.14364 | 0.14364 | 0.0 | 0.21 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.28524 | 0.28524 | 0.28524 | 0.0 | 0.42 Other | | 0.044 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10751 ave 10751 max 10751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.28385e+06 ave 1.28385e+06 max 1.28385e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1283854 Ave neighs/atom = 320.964 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -83.516385 -83.516385 -203.83205 -203.83205 232.7588 232.7588 197371.47 197371.47 1475.2292 1475.2292 2000 -23.33155 -23.33155 -153.00981 -153.00981 250.87138 250.87138 259023.39 259023.39 735.90837 735.90837 Loop time of 53.3551 on 1 procs for 1000 steps with 4000 atoms Performance: 1.619 ns/day, 14.821 hours/ns, 18.742 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.59 | 51.59 | 51.59 | 0.0 | 96.69 Neigh | 1.1502 | 1.1502 | 1.1502 | 0.0 | 2.16 Comm | 0.16244 | 0.16244 | 0.16244 | 0.0 | 0.30 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.38595 | 0.38595 | 0.38595 | 0.0 | 0.72 Other | | 0.06632 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9264 ave 9264 max 9264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 961718 ave 961718 max 961718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 961718 Ave neighs/atom = 240.429 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -23.33155 -23.33155 -153.00981 -153.00981 250.87138 250.87138 259023.39 259023.39 735.90837 735.90837 3000 6.2254564 6.2254564 -125.26269 -125.26269 254.37274 254.37274 315844.9 315844.9 444.95612 444.95612 Loop time of 41.0958 on 1 procs for 1000 steps with 4000 atoms Performance: 2.102 ns/day, 11.416 hours/ns, 24.333 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.745 | 39.745 | 39.745 | 0.0 | 96.71 Neigh | 0.87851 | 0.87851 | 0.87851 | 0.0 | 2.14 Comm | 0.14528 | 0.14528 | 0.14528 | 0.0 | 0.35 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.29515 | 0.29515 | 0.29515 | 0.0 | 0.72 Other | | 0.03147 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8452 ave 8452 max 8452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 788378 ave 788378 max 788378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788378 Ave neighs/atom = 197.095 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 6.2254564 6.2254564 -125.26269 -125.26269 254.37274 254.37274 315844.9 315844.9 444.95612 444.95612 4000 25.295086 25.295086 -106.24223 -106.24223 254.46785 254.46785 373492.12 373492.12 344.14 344.14 Loop time of 32.5131 on 1 procs for 1000 steps with 4000 atoms Performance: 2.657 ns/day, 9.031 hours/ns, 30.757 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.386 | 31.386 | 31.386 | 0.0 | 96.53 Neigh | 0.58413 | 0.58413 | 0.58413 | 0.0 | 1.80 Comm | 0.08907 | 0.08907 | 0.08907 | 0.0 | 0.27 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.42652 | 0.42652 | 0.42652 | 0.0 | 1.31 Other | | 0.02772 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7893 ave 7893 max 7893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 673444 ave 673444 max 673444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 673444 Ave neighs/atom = 168.361 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 25.295086 25.295086 -106.24223 -106.24223 254.46785 254.46785 373492.12 373492.12 344.14 344.14 5000 40.411758 40.411758 -90.615037 -90.615037 253.48022 253.48022 440706.54 440706.54 283.52707 283.52707 Loop time of 33.1426 on 1 procs for 1000 steps with 4000 atoms Performance: 2.607 ns/day, 9.206 hours/ns, 30.173 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.671 | 31.671 | 31.671 | 0.0 | 95.56 Neigh | 0.78063 | 0.78063 | 0.78063 | 0.0 | 2.36 Comm | 0.1424 | 0.1424 | 0.1424 | 0.0 | 0.43 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.49828 | 0.49828 | 0.49828 | 0.0 | 1.50 Other | | 0.05062 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7292 ave 7292 max 7292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 568032 ave 568032 max 568032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568032 Ave neighs/atom = 142.008 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 255.120520806462, Press = 280.536595442448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 40.411758 40.411758 -90.615037 -90.615037 253.48022 253.48022 440706.54 440706.54 283.52707 283.52707 6000 51.060041 51.060041 -78.428884 -78.428884 250.50511 250.50511 516481.19 516481.19 221.67945 221.67945 Loop time of 22.7431 on 1 procs for 1000 steps with 4000 atoms Performance: 3.799 ns/day, 6.318 hours/ns, 43.969 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.887 | 21.887 | 21.887 | 0.0 | 96.23 Neigh | 0.42622 | 0.42622 | 0.42622 | 0.0 | 1.87 Comm | 0.085558 | 0.085558 | 0.085558 | 0.0 | 0.38 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.31722 | 0.31722 | 0.31722 | 0.0 | 1.39 Other | | 0.02738 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6839 ave 6839 max 6839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 487284 ave 487284 max 487284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 487284 Ave neighs/atom = 121.821 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.268128139866, Press = 242.418433414607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 51.060041 51.060041 -78.428884 -78.428884 250.50511 250.50511 516481.19 516481.19 221.67945 221.67945 7000 64.654155 64.654155 -67.940568 -67.940568 256.51348 256.51348 604373.79 604373.79 189.06475 189.06475 Loop time of 20.8183 on 1 procs for 1000 steps with 4000 atoms Performance: 4.150 ns/day, 5.783 hours/ns, 48.035 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.853 | 19.853 | 19.853 | 0.0 | 95.36 Neigh | 0.45285 | 0.45285 | 0.45285 | 0.0 | 2.18 Comm | 0.097288 | 0.097288 | 0.097288 | 0.0 | 0.47 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.38905 | 0.38905 | 0.38905 | 0.0 | 1.87 Other | | 0.02641 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6329 ave 6329 max 6329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 414412 ave 414412 max 414412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 414412 Ave neighs/atom = 103.603 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.22507415121, Press = 223.014457566266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 64.654155 64.654155 -67.940568 -67.940568 256.51348 256.51348 604373.79 604373.79 189.06475 189.06475 8000 70.674105 70.674105 -58.061507 -58.061507 249.04777 249.04777 706021.38 706021.38 158.99373 158.99373 Loop time of 22.9672 on 1 procs for 1000 steps with 4000 atoms Performance: 3.762 ns/day, 6.380 hours/ns, 43.540 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.862 | 21.862 | 21.862 | 0.0 | 95.19 Neigh | 0.47874 | 0.47874 | 0.47874 | 0.0 | 2.08 Comm | 0.12277 | 0.12277 | 0.12277 | 0.0 | 0.53 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.47776 | 0.47776 | 0.47776 | 0.0 | 2.08 Other | | 0.02613 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 356008 ave 356008 max 356008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 356008 Ave neighs/atom = 89.002 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.148597535252, Press = 206.327342321948 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 70.674105 70.674105 -58.061507 -58.061507 249.04777 249.04777 706021.38 706021.38 158.99373 158.99373 9000 79.412613 79.412613 -49.207628 -49.207628 248.82458 248.82458 824888.16 824888.16 144.3228 144.3228 Loop time of 15.4622 on 1 procs for 1000 steps with 4000 atoms Performance: 5.588 ns/day, 4.295 hours/ns, 64.674 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.595 | 14.595 | 14.595 | 0.0 | 94.39 Neigh | 0.41434 | 0.41434 | 0.41434 | 0.0 | 2.68 Comm | 0.10946 | 0.10946 | 0.10946 | 0.0 | 0.71 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.30082 | 0.30082 | 0.30082 | 0.0 | 1.95 Other | | 0.04196 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5392 ave 5392 max 5392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306156 ave 306156 max 306156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306156 Ave neighs/atom = 76.539 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.113070436156, Press = 192.167062800766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 79.412613 79.412613 -49.207628 -49.207628 248.82458 248.82458 824888.16 824888.16 144.3228 144.3228 10000 89.640639 89.640639 -42.507378 -42.507378 255.6493 255.6493 965490.74 965490.74 118.78177 118.78177 Loop time of 12.6121 on 1 procs for 1000 steps with 4000 atoms Performance: 6.851 ns/day, 3.503 hours/ns, 79.289 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.841 | 11.841 | 11.841 | 0.0 | 93.88 Neigh | 0.34308 | 0.34308 | 0.34308 | 0.0 | 2.72 Comm | 0.078153 | 0.078153 | 0.078153 | 0.0 | 0.62 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.32668 | 0.32668 | 0.32668 | 0.0 | 2.59 Other | | 0.02347 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5043 ave 5043 max 5043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 260932 ave 260932 max 260932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 260932 Ave neighs/atom = 65.233 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.137093773205, Press = 179.950818962563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 89.640639 89.640639 -42.507378 -42.507378 255.6493 255.6493 965490.74 965490.74 118.78177 118.78177 11000 94.03351 94.03351 -36.561989 -36.561989 252.64585 252.64585 1127934.7 1127934.7 109.68055 109.68055 Loop time of 11.3003 on 1 procs for 1000 steps with 4000 atoms Performance: 7.646 ns/day, 3.139 hours/ns, 88.494 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.558 | 10.558 | 10.558 | 0.0 | 93.43 Neigh | 0.35599 | 0.35599 | 0.35599 | 0.0 | 3.15 Comm | 0.085686 | 0.085686 | 0.085686 | 0.0 | 0.76 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.26008 | 0.26008 | 0.26008 | 0.0 | 2.30 Other | | 0.04055 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223610 ave 223610 max 223610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223610 Ave neighs/atom = 55.9025 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.177388679188, Press = 168.509275265479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.22 | 10.22 | 10.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 94.03351 94.03351 -36.561989 -36.561989 252.64585 252.64585 1127934.7 1127934.7 109.68055 109.68055 12000 98.689739 98.689739 -31.485937 -31.485937 251.83367 251.83367 1323124.2 1323124.2 94.873644 94.873644 Loop time of 18.2924 on 1 procs for 1000 steps with 4000 atoms Performance: 4.723 ns/day, 5.081 hours/ns, 54.667 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.882 | 16.882 | 16.882 | 0.0 | 92.29 Neigh | 0.54177 | 0.54177 | 0.54177 | 0.0 | 2.96 Comm | 0.11996 | 0.11996 | 0.11996 | 0.0 | 0.66 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.64291 | 0.64291 | 0.64291 | 0.0 | 3.51 Other | | 0.1053 | | | 0.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4527 ave 4527 max 4527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 190712 ave 190712 max 190712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190712 Ave neighs/atom = 47.678 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.180364065371, Press = 158.70405575648 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.22 | 10.22 | 10.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 98.689739 98.689739 -31.485937 -31.485937 251.83367 251.83367 1323124.2 1323124.2 94.873644 94.873644 13000 104.70812 104.70812 -27.707847 -27.707847 256.16767 256.16767 1556344.4 1556344.4 80.906729 80.906729 Loop time of 8.27108 on 1 procs for 1000 steps with 4000 atoms Performance: 10.446 ns/day, 2.298 hours/ns, 120.903 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4039 | 7.4039 | 7.4039 | 0.0 | 89.52 Neigh | 0.336 | 0.336 | 0.336 | 0.0 | 4.06 Comm | 0.060068 | 0.060068 | 0.060068 | 0.0 | 0.73 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.44846 | 0.44846 | 0.44846 | 0.0 | 5.42 Other | | 0.0226 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4289 ave 4289 max 4289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 162946 ave 162946 max 162946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162946 Ave neighs/atom = 40.7365 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.198112419354, Press = 149.868277975223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.22 | 10.22 | 10.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 104.70812 104.70812 -27.707847 -27.707847 256.16767 256.16767 1556344.4 1556344.4 80.906729 80.906729 14000 105.76828 105.76828 -23.936236 -23.936236 250.92218 250.92218 1831756.8 1831756.8 69.237566 69.237566 Loop time of 7.02488 on 1 procs for 1000 steps with 4000 atoms Performance: 12.299 ns/day, 1.951 hours/ns, 142.351 timesteps/s 74.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3721 | 6.3721 | 6.3721 | 0.0 | 90.71 Neigh | 0.29713 | 0.29713 | 0.29713 | 0.0 | 4.23 Comm | 0.068763 | 0.068763 | 0.068763 | 0.0 | 0.98 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.25904 | 0.25904 | 0.25904 | 0.0 | 3.69 Other | | 0.02778 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3990 ave 3990 max 3990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 138752 ave 138752 max 138752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138752 Ave neighs/atom = 34.688 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.149018184074, Press = 141.651716940017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.23 | 10.23 | 10.23 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 105.76828 105.76828 -23.936236 -23.936236 250.92218 250.92218 1831756.8 1831756.8 69.237566 69.237566 15000 110.38163 110.38163 -20.14347 -20.14347 252.50965 252.50965 2152839.8 2152839.8 60.090504 60.090504 Loop time of 6.53513 on 1 procs for 1000 steps with 4000 atoms Performance: 13.221 ns/day, 1.815 hours/ns, 153.019 timesteps/s 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.875 | 5.875 | 5.875 | 0.0 | 89.90 Neigh | 0.26494 | 0.26494 | 0.26494 | 0.0 | 4.05 Comm | 0.054638 | 0.054638 | 0.054638 | 0.0 | 0.84 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.31756 | 0.31756 | 0.31756 | 0.0 | 4.86 Other | | 0.0229 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3756 ave 3756 max 3756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117816 ave 117816 max 117816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117816 Ave neighs/atom = 29.454 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.157458242424, Press = 133.919397040888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.23 | 10.23 | 10.23 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 110.38163 110.38163 -20.14347 -20.14347 252.50965 252.50965 2152839.8 2152839.8 60.090504 60.090504 16000 113.31093 113.31093 -17.208975 -17.208975 252.49961 252.49961 2532216.4 2532216.4 52.450036 52.450036 Loop time of 5.89646 on 1 procs for 1000 steps with 4000 atoms Performance: 14.653 ns/day, 1.638 hours/ns, 169.593 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2516 | 5.2516 | 5.2516 | 0.0 | 89.06 Neigh | 0.24442 | 0.24442 | 0.24442 | 0.0 | 4.15 Comm | 0.055383 | 0.055383 | 0.055383 | 0.0 | 0.94 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.32188 | 0.32188 | 0.32188 | 0.0 | 5.46 Other | | 0.02314 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3527 ave 3527 max 3527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 100210 ave 100210 max 100210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100210 Ave neighs/atom = 25.0525 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.041637424749, Press = 126.804507654513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.24 | 10.24 | 10.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 113.31093 113.31093 -17.208975 -17.208975 252.49961 252.49961 2532216.4 2532216.4 52.450036 52.450036 17000 114.99075 114.99075 -15.373445 -15.373445 252.19838 252.19838 2978680.4 2978680.4 42.657712 42.657712 Loop time of 4.08325 on 1 procs for 1000 steps with 4000 atoms Performance: 21.160 ns/day, 1.134 hours/ns, 244.903 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5453 | 3.5453 | 3.5453 | 0.0 | 86.83 Neigh | 0.18882 | 0.18882 | 0.18882 | 0.0 | 4.62 Comm | 0.036083 | 0.036083 | 0.036083 | 0.0 | 0.88 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.29264 | 0.29264 | 0.29264 | 0.0 | 7.17 Other | | 0.02036 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3345 ave 3345 max 3345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 85374 ave 85374 max 85374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85374 Ave neighs/atom = 21.3435 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.945465150392, Press = 120.207550052285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.25 | 10.25 | 10.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 114.99075 114.99075 -15.373445 -15.373445 252.19838 252.19838 2978680.4 2978680.4 42.657712 42.657712 18000 118.39894 118.39894 -12.673254 -12.673254 253.56805 253.56805 3506691.7 3506691.7 37.343472 37.343472 Loop time of 2.84271 on 1 procs for 1000 steps with 4000 atoms Performance: 30.394 ns/day, 0.790 hours/ns, 351.778 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4334 | 2.4334 | 2.4334 | 0.0 | 85.60 Neigh | 0.1401 | 0.1401 | 0.1401 | 0.0 | 4.93 Comm | 0.032374 | 0.032374 | 0.032374 | 0.0 | 1.14 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.21844 | 0.21844 | 0.21844 | 0.0 | 7.68 Other | | 0.01835 | | | 0.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3158 ave 3158 max 3158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 72118 ave 72118 max 72118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72118 Ave neighs/atom = 18.0295 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.854714089307, Press = 114.130885502242 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.25 | 10.25 | 10.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 118.39894 118.39894 -12.673254 -12.673254 253.56805 253.56805 3506691.7 3506691.7 37.343472 37.343472 19000 120.89809 120.89809 -10.485497 -10.485497 254.17045 254.17045 4129772.7 4129772.7 33.184004 33.184004 Loop time of 2.80347 on 1 procs for 1000 steps with 4000 atoms Performance: 30.819 ns/day, 0.779 hours/ns, 356.701 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3708 | 2.3708 | 2.3708 | 0.0 | 84.57 Neigh | 0.14756 | 0.14756 | 0.14756 | 0.0 | 5.26 Comm | 0.033448 | 0.033448 | 0.033448 | 0.0 | 1.19 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.23148 | 0.23148 | 0.23148 | 0.0 | 8.26 Other | | 0.02013 | | | 0.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2964 ave 2964 max 2964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 60976 ave 60976 max 60976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60976 Ave neighs/atom = 15.244 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.871356285205, Press = 108.507482569549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.26 | 10.26 | 10.26 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 120.89809 120.89809 -10.485497 -10.485497 254.17045 254.17045 4129772.7 4129772.7 33.184004 33.184004 20000 121.3689 121.3689 -9.3291198 -9.3291198 252.84418 252.84418 4866127 4866127 27.695947 27.695947 Loop time of 2.3228 on 1 procs for 1000 steps with 4000 atoms Performance: 37.196 ns/day, 0.645 hours/ns, 430.514 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9262 | 1.9262 | 1.9262 | 0.0 | 82.93 Neigh | 0.12771 | 0.12771 | 0.12771 | 0.0 | 5.50 Comm | 0.030562 | 0.030562 | 0.030562 | 0.0 | 1.32 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.21994 | 0.21994 | 0.21994 | 0.0 | 9.47 Other | | 0.01831 | | | 0.79 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2788 ave 2788 max 2788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 51718 ave 51718 max 51718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51718 Ave neighs/atom = 12.9295 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.908579161339, Press = 103.298030117134 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.27 | 10.27 | 10.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 121.3689 121.3689 -9.3291198 -9.3291198 252.84418 252.84418 4866127 4866127 27.695947 27.695947 21000 118.78917 118.78917 -8.0957551 -8.0957551 245.4675 245.4675 5729152.1 5729152.1 22.523955 22.523955 Loop time of 2.31761 on 1 procs for 1000 steps with 4000 atoms Performance: 37.280 ns/day, 0.644 hours/ns, 431.480 timesteps/s 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8963 | 1.8963 | 1.8963 | 0.0 | 81.82 Neigh | 0.12313 | 0.12313 | 0.12313 | 0.0 | 5.31 Comm | 0.030649 | 0.030649 | 0.030649 | 0.0 | 1.32 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.24802 | 0.24802 | 0.24802 | 0.0 | 10.70 Other | | 0.01947 | | | 0.84 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2622 ave 2622 max 2622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 44318 ave 44318 max 44318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44318 Ave neighs/atom = 11.0795 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.888688687832, Press = 98.4546079031307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.29 | 10.29 | 10.29 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 118.78917 118.78917 -8.0957551 -8.0957551 245.4675 245.4675 5729152.1 5729152.1 22.523955 22.523955 22000 119.72143 119.72143 -6.7878172 -6.7878172 244.74071 244.74071 6743436.2 6743436.2 19.485342 19.485342 Loop time of 2.47732 on 1 procs for 1000 steps with 4000 atoms Performance: 34.876 ns/day, 0.688 hours/ns, 403.663 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0351 | 2.0351 | 2.0351 | 0.0 | 82.15 Neigh | 0.11667 | 0.11667 | 0.11667 | 0.0 | 4.71 Comm | 0.02948 | 0.02948 | 0.02948 | 0.0 | 1.19 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.2761 | 0.2761 | 0.2761 | 0.0 | 11.14 Other | | 0.01989 | | | 0.80 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2434 ave 2434 max 2434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37978 ave 37978 max 37978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37978 Ave neighs/atom = 9.4945 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.803132240268, Press = 93.9618502736137 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.3 | 10.3 | 10.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 119.72143 119.72143 -6.7878172 -6.7878172 244.74071 244.74071 6743436.2 6743436.2 19.485342 19.485342 23000 124.46309 124.46309 -5.7996792 -5.7996792 252.00216 252.00216 7946675.8 7946675.8 17.146456 17.146456 Loop time of 2.27294 on 1 procs for 1000 steps with 4000 atoms Performance: 38.012 ns/day, 0.631 hours/ns, 439.959 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8145 | 1.8145 | 1.8145 | 0.0 | 79.83 Neigh | 0.11865 | 0.11865 | 0.11865 | 0.0 | 5.22 Comm | 0.045023 | 0.045023 | 0.045023 | 0.0 | 1.98 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.26333 | 0.26333 | 0.26333 | 0.0 | 11.59 Other | | 0.03143 | | | 1.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2329 ave 2329 max 2329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 32704 ave 32704 max 32704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32704 Ave neighs/atom = 8.176 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.820023384876, Press = 89.8017095640947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.31 | 10.31 | 10.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 124.46309 124.46309 -5.7996792 -5.7996792 252.00216 252.00216 7946675.8 7946675.8 17.146456 17.146456 24000 124.20537 124.20537 -5.0551397 -5.0551397 250.06322 250.06322 9360687.9 9360687.9 14.390765 14.390765 Loop time of 1.70034 on 1 procs for 1000 steps with 4000 atoms Performance: 50.813 ns/day, 0.472 hours/ns, 588.117 timesteps/s 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3127 | 1.3127 | 1.3127 | 0.0 | 77.20 Neigh | 0.10326 | 0.10326 | 0.10326 | 0.0 | 6.07 Comm | 0.026039 | 0.026039 | 0.026039 | 0.0 | 1.53 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.23617 | 0.23617 | 0.23617 | 0.0 | 13.89 Other | | 0.02213 | | | 1.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2189 ave 2189 max 2189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 27890 ave 27890 max 27890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27890 Ave neighs/atom = 6.9725 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.848704573467, Press = 85.9301132511801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 124.20537 124.20537 -5.0551397 -5.0551397 250.06322 250.06322 9360687.9 9360687.9 14.390765 14.390765 25000 126.05992 126.05992 -3.9996525 -3.9996525 251.60906 251.60906 11017328 11017328 12.487163 12.487163 Loop time of 1.6034 on 1 procs for 1000 steps with 4000 atoms Performance: 53.886 ns/day, 0.445 hours/ns, 623.676 timesteps/s 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2231 | 1.2231 | 1.2231 | 0.0 | 76.28 Neigh | 0.096153 | 0.096153 | 0.096153 | 0.0 | 6.00 Comm | 0.027213 | 0.027213 | 0.027213 | 0.0 | 1.70 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.23791 | 0.23791 | 0.23791 | 0.0 | 14.84 Other | | 0.01901 | | | 1.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2048 ave 2048 max 2048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23382 ave 23382 max 23382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23382 Ave neighs/atom = 5.8455 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.863778413178, Press = 82.3243660917206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.34 | 10.34 | 10.34 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 126.05992 126.05992 -3.9996525 -3.9996525 251.60906 251.60906 11017328 11017328 12.487163 12.487163 26000 127.97887 127.97887 -3.4483419 -3.4483419 254.25485 254.25485 12971396 12971396 10.676763 10.676763 Loop time of 1.54014 on 1 procs for 1000 steps with 4000 atoms Performance: 56.099 ns/day, 0.428 hours/ns, 649.294 timesteps/s 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1479 | 1.1479 | 1.1479 | 0.0 | 74.54 Neigh | 0.096308 | 0.096308 | 0.096308 | 0.0 | 6.25 Comm | 0.028444 | 0.028444 | 0.028444 | 0.0 | 1.85 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.24771 | 0.24771 | 0.24771 | 0.0 | 16.08 Other | | 0.0197 | | | 1.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1919 ave 1919 max 1919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19806 ave 19806 max 19806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19806 Ave neighs/atom = 4.9515 Neighbor list builds = 26 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.878193043885, Press = 78.9679497629954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.37 | 10.37 | 10.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 127.97887 127.97887 -3.4483419 -3.4483419 254.25485 254.25485 12971396 12971396 10.676763 10.676763 27000 127.978 127.978 -3.2523016 -3.2523016 253.87392 253.87392 15262904 15262904 9.0200077 9.0200077 Loop time of 1.33437 on 1 procs for 1000 steps with 4000 atoms Performance: 64.749 ns/day, 0.371 hours/ns, 749.415 timesteps/s 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97031 | 0.97031 | 0.97031 | 0.0 | 72.72 Neigh | 0.086937 | 0.086937 | 0.086937 | 0.0 | 6.52 Comm | 0.022804 | 0.022804 | 0.022804 | 0.0 | 1.71 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.23666 | 0.23666 | 0.23666 | 0.0 | 17.74 Other | | 0.01762 | | | 1.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1752 ave 1752 max 1752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16850 ave 16850 max 16850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16850 Ave neighs/atom = 4.2125 Neighbor list builds = 27 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.871293494843, Press = 75.8368543868879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.4 | 10.4 | 10.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 127.978 127.978 -3.2523016 -3.2523016 253.87392 253.87392 15262904 15262904 9.0200077 9.0200077 28000 129.10185 129.10185 -2.508536 -2.508536 254.60923 254.60923 17957753 17957753 7.7118314 7.7118314 Loop time of 1.24862 on 1 procs for 1000 steps with 4000 atoms Performance: 69.197 ns/day, 0.347 hours/ns, 800.886 timesteps/s 96.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89791 | 0.89791 | 0.89791 | 0.0 | 71.91 Neigh | 0.08081 | 0.08081 | 0.08081 | 0.0 | 6.47 Comm | 0.023559 | 0.023559 | 0.023559 | 0.0 | 1.89 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.22874 | 0.22874 | 0.22874 | 0.0 | 18.32 Other | | 0.01755 | | | 1.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1650 ave 1650 max 1650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14434 ave 14434 max 14434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14434 Ave neighs/atom = 3.6085 Neighbor list builds = 28 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.879021098107, Press = 72.9148773533432 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.42 | 10.42 | 10.42 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 129.10185 129.10185 -2.508536 -2.508536 254.60923 254.60923 17957753 17957753 7.7118314 7.7118314 29000 129.85719 129.85719 -2.0928127 -2.0928127 255.26623 255.26623 21124836 21124836 6.6663771 6.6663771 Loop time of 1.17036 on 1 procs for 1000 steps with 4000 atoms Performance: 73.824 ns/day, 0.325 hours/ns, 854.439 timesteps/s 96.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81764 | 0.81764 | 0.81764 | 0.0 | 69.86 Neigh | 0.077529 | 0.077529 | 0.077529 | 0.0 | 6.62 Comm | 0.020753 | 0.020753 | 0.020753 | 0.0 | 1.77 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.23698 | 0.23698 | 0.23698 | 0.0 | 20.25 Other | | 0.01738 | | | 1.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1531 ave 1531 max 1531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12202 ave 12202 max 12202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12202 Ave neighs/atom = 3.0505 Neighbor list builds = 29 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.893237512683, Press = 70.1841465248678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.46 | 10.46 | 10.46 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 129.85719 129.85719 -2.0928127 -2.0928127 255.26623 255.26623 21124836 21124836 6.6663771 6.6663771 30000 127.68359 127.68359 -1.8875979 -1.8875979 250.66425 250.66425 24837487 24837487 5.515026 5.515026 Loop time of 1.18214 on 1 procs for 1000 steps with 4000 atoms Performance: 73.088 ns/day, 0.328 hours/ns, 845.923 timesteps/s 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81129 | 0.81129 | 0.81129 | 0.0 | 68.63 Neigh | 0.08032 | 0.08032 | 0.08032 | 0.0 | 6.79 Comm | 0.020485 | 0.020485 | 0.020485 | 0.0 | 1.73 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.25133 | 0.25133 | 0.25133 | 0.0 | 21.26 Other | | 0.01863 | | | 1.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1422 ave 1422 max 1422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10250 ave 10250 max 10250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10250 Ave neighs/atom = 2.5625 Neighbor list builds = 30 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.91162878751, Press = 67.6284752857049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.5 | 10.5 | 10.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 127.68359 127.68359 -1.8875979 -1.8875979 250.66425 250.66425 24837487 24837487 5.515026 5.515026 31000 128.95589 128.95589 -1.5551102 -1.5551102 252.48237 252.48237 29197219 29197219 4.7519115 4.7519115 Loop time of 0.996207 on 1 procs for 1000 steps with 4000 atoms Performance: 86.729 ns/day, 0.277 hours/ns, 1003.807 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66567 | 0.66567 | 0.66567 | 0.0 | 66.82 Neigh | 0.075195 | 0.075195 | 0.075195 | 0.0 | 7.55 Comm | 0.017901 | 0.017901 | 0.017901 | 0.0 | 1.80 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.22115 | 0.22115 | 0.22115 | 0.0 | 22.20 Other | | 0.01624 | | | 1.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1351 ave 1351 max 1351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8658 ave 8658 max 8658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8658 Ave neighs/atom = 2.1645 Neighbor list builds = 32 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.922299523737, Press = 65.2346156391652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.54 | 10.54 | 10.54 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 128.95589 128.95589 -1.5551102 -1.5551102 252.48237 252.48237 29197219 29197219 4.7519115 4.7519115 32000 130.4959 130.4959 -1.3637412 -1.3637412 255.09142 255.09142 34311468 34311468 4.1297269 4.1297269 Loop time of 1.03754 on 1 procs for 1000 steps with 4000 atoms Performance: 83.274 ns/day, 0.288 hours/ns, 963.816 timesteps/s 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66901 | 0.66901 | 0.66901 | 0.0 | 64.48 Neigh | 0.092535 | 0.092535 | 0.092535 | 0.0 | 8.92 Comm | 0.018981 | 0.018981 | 0.018981 | 0.0 | 1.83 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.23899 | 0.23899 | 0.23899 | 0.0 | 23.03 Other | | 0.01798 | | | 1.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1257 ave 1257 max 1257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7354 ave 7354 max 7354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7354 Ave neighs/atom = 1.8385 Neighbor list builds = 34 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.925965955681, Press = 62.9893252388004 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.59 | 10.59 | 10.59 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 130.4959 130.4959 -1.3637412 -1.3637412 255.09142 255.09142 34311468 34311468 4.1297269 4.1297269 33000 128.61055 128.61055 -1.0553353 -1.0553353 250.84745 250.84745 40296083 40296083 3.4352501 3.4352501 Loop time of 0.862868 on 1 procs for 1000 steps with 4000 atoms Performance: 100.131 ns/day, 0.240 hours/ns, 1158.926 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54309 | 0.54309 | 0.54309 | 0.0 | 62.94 Neigh | 0.074075 | 0.074075 | 0.074075 | 0.0 | 8.58 Comm | 0.016466 | 0.016466 | 0.016466 | 0.0 | 1.91 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.21418 | 0.21418 | 0.21418 | 0.0 | 24.82 Other | | 0.01501 | | | 1.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1188 ave 1188 max 1188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6224 ave 6224 max 6224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6224 Ave neighs/atom = 1.556 Neighbor list builds = 36 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.893805503269, Press = 60.8801867409883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.67 | 10.67 | 10.67 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 128.61055 128.61055 -1.0553353 -1.0553353 250.84745 250.84745 40296083 40296083 3.4352501 3.4352501 34000 128.88437 128.88437 -1.1280313 -1.1280313 251.51781 251.51781 47319961 47319961 2.9148029 2.9148029 Loop time of 0.886803 on 1 procs for 1000 steps with 4000 atoms Performance: 97.429 ns/day, 0.246 hours/ns, 1127.646 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54876 | 0.54876 | 0.54876 | 0.0 | 61.88 Neigh | 0.078538 | 0.078538 | 0.078538 | 0.0 | 8.86 Comm | 0.016618 | 0.016618 | 0.016618 | 0.0 | 1.87 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.22701 | 0.22701 | 0.22701 | 0.0 | 25.60 Other | | 0.01584 | | | 1.79 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1131 ave 1131 max 1131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5256 ave 5256 max 5256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5256 Ave neighs/atom = 1.314 Neighbor list builds = 37 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.902946068197, Press = 58.8973446049085 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.73 | 10.73 | 10.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 128.88437 128.88437 -1.1280313 -1.1280313 251.51781 251.51781 47319961 47319961 2.9148029 2.9148029 35000 131.95903 131.95903 -0.88626388 -0.88626388 256.99824 256.99824 55549999 55549999 2.5274972 2.5274972 Loop time of 0.761879 on 1 procs for 1000 steps with 4000 atoms Performance: 113.404 ns/day, 0.212 hours/ns, 1312.544 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45537 | 0.45537 | 0.45537 | 0.0 | 59.77 Neigh | 0.071726 | 0.071726 | 0.071726 | 0.0 | 9.41 Comm | 0.014482 | 0.014482 | 0.014482 | 0.0 | 1.90 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.20665 | 0.20665 | 0.20665 | 0.0 | 27.12 Other | | 0.0136 | | | 1.79 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1083 ave 1083 max 1083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4498 ave 4498 max 4498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4498 Ave neighs/atom = 1.1245 Neighbor list builds = 39 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.909467942383, Press = 57.0306595602868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.83 | 10.83 | 10.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 131.95903 131.95903 -0.88626388 -0.88626388 256.99824 256.99824 55549999 55549999 2.5274972 2.5274972 36000 129.50779 129.50779 -0.68510586 -0.68510586 251.86698 251.86698 65189289 65189289 2.1270532 2.1270532 Loop time of 0.892972 on 1 procs for 1000 steps with 4000 atoms Performance: 96.756 ns/day, 0.248 hours/ns, 1119.856 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52925 | 0.52925 | 0.52925 | 0.0 | 59.27 Neigh | 0.088052 | 0.088052 | 0.088052 | 0.0 | 9.86 Comm | 0.016854 | 0.016854 | 0.016854 | 0.0 | 1.89 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.24171 | 0.24171 | 0.24171 | 0.0 | 27.07 Other | | 0.01704 | | | 1.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1009 ave 1009 max 1009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3832 Ave neighs/atom = 0.958 Neighbor list builds = 40 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.902207231206, Press = 55.271049264552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 129.50779 129.50779 -0.68510586 -0.68510586 251.86698 251.86698 65189289 65189289 2.1270532 2.1270532 37000 129.75505 129.75505 -0.66487805 -0.66487805 252.3062 252.3062 76466471 76466471 1.8170617 1.8170617 Loop time of 0.826662 on 1 procs for 1000 steps with 4000 atoms Performance: 104.517 ns/day, 0.230 hours/ns, 1209.684 timesteps/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47393 | 0.47393 | 0.47393 | 0.0 | 57.33 Neigh | 0.086248 | 0.086248 | 0.086248 | 0.0 | 10.43 Comm | 0.016169 | 0.016169 | 0.016169 | 0.0 | 1.96 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.23446 | 0.23446 | 0.23446 | 0.0 | 28.36 Other | | 0.01581 | | | 1.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 982 ave 982 max 982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3198 ave 3198 max 3198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3198 Ave neighs/atom = 0.7995 Neighbor list builds = 42 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.875953652616, Press = 53.6105033379139 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.02 | 11.02 | 11.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 129.75505 129.75505 -0.66487805 -0.66487805 252.3062 252.3062 76466471 76466471 1.8170617 1.8170617 38000 130.96757 130.96757 -0.56104461 -0.56104461 254.45102 254.45102 89656722 89656722 1.5553935 1.5553935 Loop time of 0.853642 on 1 procs for 1000 steps with 4000 atoms Performance: 101.213 ns/day, 0.237 hours/ns, 1171.451 timesteps/s 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47826 | 0.47826 | 0.47826 | 0.0 | 56.03 Neigh | 0.096168 | 0.096168 | 0.096168 | 0.0 | 11.27 Comm | 0.01665 | 0.01665 | 0.01665 | 0.0 | 1.95 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.01 Modify | 0.24575 | 0.24575 | 0.24575 | 0.0 | 28.79 Other | | 0.01677 | | | 1.96 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 925 ave 925 max 925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2708 ave 2708 max 2708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2708 Ave neighs/atom = 0.677 Neighbor list builds = 44 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.857441173816, Press = 52.0414751631358 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.15 | 11.15 | 11.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 130.96757 130.96757 -0.56104461 -0.56104461 254.45102 254.45102 89656722 89656722 1.5553935 1.5553935 39000 131.04729 131.04729 -0.46224851 -0.46224851 254.41412 254.41412 1.0513299e+08 1.0513299e+08 1.3358559 1.3358559 Loop time of 0.725977 on 1 procs for 1000 steps with 4000 atoms Performance: 119.012 ns/day, 0.202 hours/ns, 1377.454 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3891 | 0.3891 | 0.3891 | 0.0 | 53.60 Neigh | 0.093436 | 0.093436 | 0.093436 | 0.0 | 12.87 Comm | 0.014087 | 0.014087 | 0.014087 | 0.0 | 1.94 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.01 Modify | 0.21563 | 0.21563 | 0.21563 | 0.0 | 29.70 Other | | 0.01369 | | | 1.89 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 895 ave 895 max 895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2298 ave 2298 max 2298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2298 Ave neighs/atom = 0.5745 Neighbor list builds = 47 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.854456914659, Press = 50.5573870041186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.29 | 11.29 | 11.29 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 131.04729 131.04729 -0.46224851 -0.46224851 254.41412 254.41412 1.0513299e+08 1.0513299e+08 1.3358559 1.3358559 40000 132.42808 132.42808 -0.32973753 -0.32973753 256.829 256.829 1.2329151e+08 1.2329151e+08 1.1461331 1.1461331 Loop time of 0.709825 on 1 procs for 1000 steps with 4000 atoms Performance: 121.720 ns/day, 0.197 hours/ns, 1408.798 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3763 | 0.3763 | 0.3763 | 0.0 | 53.01 Neigh | 0.089212 | 0.089212 | 0.089212 | 0.0 | 12.57 Comm | 0.013569 | 0.013569 | 0.013569 | 0.0 | 1.91 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.21678 | 0.21678 | 0.21678 | 0.0 | 30.54 Other | | 0.01392 | | | 1.96 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 838 ave 838 max 838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2020 ave 2020 max 2020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2020 Ave neighs/atom = 0.505 Neighbor list builds = 47 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.876750669453, Press = 49.1520084546727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 132.42808 132.42808 -0.32973753 -0.32973753 256.829 256.829 1.2329151e+08 1.2329151e+08 1.1461331 1.1461331 41000 129.27068 129.27068 -0.43616134 -0.43616134 250.92667 250.92667 1.4447979e+08 1.4447979e+08 0.95417558 0.95417558 Loop time of 0.699009 on 1 procs for 1000 steps with 4000 atoms Performance: 123.604 ns/day, 0.194 hours/ns, 1430.597 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36225 | 0.36225 | 0.36225 | 0.0 | 51.82 Neigh | 0.09282 | 0.09282 | 0.09282 | 0.0 | 13.28 Comm | 0.013016 | 0.013016 | 0.013016 | 0.0 | 1.86 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.21744 | 0.21744 | 0.21744 | 0.0 | 31.11 Other | | 0.01344 | | | 1.92 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 800 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1744 ave 1744 max 1744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1744 Ave neighs/atom = 0.436 Neighbor list builds = 49 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.855539287641, Press = 47.8193232421159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.68 | 11.68 | 11.68 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 129.27068 129.27068 -0.43616134 -0.43616134 250.92667 250.92667 1.4447979e+08 1.4447979e+08 0.95417558 0.95417558 42000 127.02764 127.02764 -0.34110399 -0.34110399 246.40348 246.40348 1.6922878e+08 1.6922878e+08 0.80125799 0.80125799 Loop time of 0.772588 on 1 procs for 1000 steps with 4000 atoms Performance: 111.832 ns/day, 0.215 hours/ns, 1294.351 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39424 | 0.39424 | 0.39424 | 0.0 | 51.03 Neigh | 0.1111 | 0.1111 | 0.1111 | 0.0 | 14.38 Comm | 0.014523 | 0.014523 | 0.014523 | 0.0 | 1.88 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.23755 | 0.23755 | 0.23755 | 0.0 | 30.75 Other | | 0.01514 | | | 1.96 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 766 ave 766 max 766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1532 Ave neighs/atom = 0.383 Neighbor list builds = 51 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 169228777.371118 A^3 has become larger than 144579877.647162 A^3. Aborting calculation. Total wall time: 0:06:59