# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.061213478446007*${_u_distance} variable latticeconst_converted equal 4.061213478446007*1 lattice fcc ${latticeconst_converted} lattice fcc 4.06121347844601 Lattice spacing in x,y,z = 4.06121 4.06121 4.06121 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.6121 40.6121 40.6121) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00107694 secs variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 kim_interactions Al #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Al__MO_411898953661_004 pair_coeff * * Al #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 26.981538 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 66983.4414171395 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66983.4414171395/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66983.4414171395/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 66983.4414171395/(1*1*${_u_distance}) variable V0_metal equal 66983.4414171395/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 66983.4414171395*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 66983.4414171395 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.80032 ghost atom cutoff = 9.80032 binsize = 4.90016, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.80032 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -10650.131 -10650.131 -10801.664 -10801.664 293.15 293.15 66983.441 66983.441 2416.3154 2416.3154 1000 -10484.778 -10484.778 -10640.72 -10640.72 301.67905 301.67905 68055.992 68055.992 -862.92301 -862.92301 Loop time of 34.2422 on 1 procs for 1000 steps with 4000 atoms Performance: 2.523 ns/day, 9.512 hours/ns, 29.204 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.719 | 33.719 | 33.719 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12496 | 0.12496 | 0.12496 | 0.0 | 0.36 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.37083 | 0.37083 | 0.37083 | 0.0 | 1.08 Other | | 0.02709 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 896000 ave 896000 max 896000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 896000 Ave neighs/atom = 224 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -10484.778 -10484.778 -10640.72 -10640.72 301.67905 301.67905 68055.992 68055.992 -862.92301 -862.92301 2000 -10497.865 -10497.865 -10643.651 -10643.651 282.03282 282.03282 67936.904 67936.904 63.750999 63.750999 Loop time of 33.8623 on 1 procs for 1000 steps with 4000 atoms Performance: 2.552 ns/day, 9.406 hours/ns, 29.531 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.348 | 33.348 | 33.348 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12852 | 0.12852 | 0.12852 | 0.0 | 0.38 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.33665 | 0.33665 | 0.33665 | 0.0 | 0.99 Other | | 0.04953 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897442 ave 897442 max 897442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897442 Ave neighs/atom = 224.361 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -10497.865 -10497.865 -10643.651 -10643.651 282.03282 282.03282 67936.904 67936.904 63.750999 63.750999 3000 -10492.161 -10492.161 -10645.645 -10645.645 296.92566 296.92566 67890.899 67890.899 487.49973 487.49973 Loop time of 39.6224 on 1 procs for 1000 steps with 4000 atoms Performance: 2.181 ns/day, 11.006 hours/ns, 25.238 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.183 | 39.183 | 39.183 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088291 | 0.088291 | 0.088291 | 0.0 | 0.22 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.00 Modify | 0.29306 | 0.29306 | 0.29306 | 0.0 | 0.74 Other | | 0.05781 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898530 ave 898530 max 898530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898530 Ave neighs/atom = 224.632 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -10492.161 -10492.161 -10645.645 -10645.645 296.92566 296.92566 67890.899 67890.899 487.49973 487.49973 4000 -10492.469 -10492.469 -10644.368 -10644.368 293.85986 293.85986 67966.099 67966.099 -210.04104 -210.04104 Loop time of 35.2388 on 1 procs for 1000 steps with 4000 atoms Performance: 2.452 ns/day, 9.789 hours/ns, 28.378 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.761 | 34.761 | 34.761 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08355 | 0.08355 | 0.08355 | 0.0 | 0.24 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.3571 | 0.3571 | 0.3571 | 0.0 | 1.01 Other | | 0.03759 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898692 ave 898692 max 898692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898692 Ave neighs/atom = 224.673 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -10492.469 -10492.469 -10644.368 -10644.368 293.85986 293.85986 67966.099 67966.099 -210.04104 -210.04104 5000 -10495.45 -10495.45 -10644.981 -10644.981 289.2777 289.2777 67897.296 67897.296 394.4976 394.4976 Loop time of 40.8261 on 1 procs for 1000 steps with 4000 atoms Performance: 2.116 ns/day, 11.341 hours/ns, 24.494 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.36 | 40.36 | 40.36 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093127 | 0.093127 | 0.093127 | 0.0 | 0.23 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.31553 | 0.31553 | 0.31553 | 0.0 | 0.77 Other | | 0.057 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898130 ave 898130 max 898130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898130 Ave neighs/atom = 224.532 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.77621523757, Press = 29.0990915105175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -10495.45 -10495.45 -10644.981 -10644.981 289.2777 289.2777 67897.296 67897.296 394.4976 394.4976 6000 -10491.372 -10491.372 -10644.768 -10644.768 296.75494 296.75494 67983.33 67983.33 -414.36164 -414.36164 Loop time of 34.7999 on 1 procs for 1000 steps with 4000 atoms Performance: 2.483 ns/day, 9.667 hours/ns, 28.736 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.412 | 34.412 | 34.412 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097445 | 0.097445 | 0.097445 | 0.0 | 0.28 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.24835 | 0.24835 | 0.24835 | 0.0 | 0.71 Other | | 0.04232 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898486 ave 898486 max 898486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898486 Ave neighs/atom = 224.621 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.911038554739, Press = -25.4700817638588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -10491.372 -10491.372 -10644.768 -10644.768 296.75494 296.75494 67983.33 67983.33 -414.36164 -414.36164 7000 -10494.686 -10494.686 -10645.144 -10645.144 291.07051 291.07051 67962.219 67962.219 -252.0471 -252.0471 Loop time of 33.8287 on 1 procs for 1000 steps with 4000 atoms Performance: 2.554 ns/day, 9.397 hours/ns, 29.561 timesteps/s 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.416 | 33.416 | 33.416 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070755 | 0.070755 | 0.070755 | 0.0 | 0.21 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.3142 | 0.3142 | 0.3142 | 0.0 | 0.93 Other | | 0.02719 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897904 ave 897904 max 897904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897904 Ave neighs/atom = 224.476 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.007437329937, Press = 26.8883681383973 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -10494.686 -10494.686 -10645.144 -10645.144 291.07051 291.07051 67962.219 67962.219 -252.0471 -252.0471 8000 -10493.225 -10493.225 -10643.075 -10643.075 289.89337 289.89337 67849.51 67849.51 951.9263 951.9263 Loop time of 31.1277 on 1 procs for 1000 steps with 4000 atoms Performance: 2.776 ns/day, 8.647 hours/ns, 32.126 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.706 | 30.706 | 30.706 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099915 | 0.099915 | 0.099915 | 0.0 | 0.32 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.29447 | 0.29447 | 0.29447 | 0.0 | 0.95 Other | | 0.02715 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898080 ave 898080 max 898080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898080 Ave neighs/atom = 224.52 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.120055654215, Press = -3.77773031683617 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -10493.225 -10493.225 -10643.075 -10643.075 289.89337 289.89337 67849.51 67849.51 951.9263 951.9263 9000 -10493.046 -10493.046 -10644.362 -10644.362 292.73125 292.73125 67982.189 67982.189 -401.05835 -401.05835 Loop time of 31.4673 on 1 procs for 1000 steps with 4000 atoms Performance: 2.746 ns/day, 8.741 hours/ns, 31.779 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.037 | 31.037 | 31.037 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096335 | 0.096335 | 0.096335 | 0.0 | 0.31 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.29965 | 0.29965 | 0.29965 | 0.0 | 0.95 Other | | 0.03468 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898894 ave 898894 max 898894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898894 Ave neighs/atom = 224.724 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.111104464996, Press = 0.901174397072678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -10493.046 -10493.046 -10644.362 -10644.362 292.73125 292.73125 67982.189 67982.189 -401.05835 -401.05835 10000 -10491.186 -10491.186 -10644.523 -10644.523 296.64177 296.64177 67921.129 67921.129 264.15743 264.15743 Loop time of 31.0699 on 1 procs for 1000 steps with 4000 atoms Performance: 2.781 ns/day, 8.631 hours/ns, 32.186 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.695 | 30.695 | 30.695 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070483 | 0.070483 | 0.070483 | 0.0 | 0.23 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.27693 | 0.27693 | 0.27693 | 0.0 | 0.89 Other | | 0.0269 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897952 ave 897952 max 897952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897952 Ave neighs/atom = 224.488 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.421286172113, Press = 0.996747344734166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -10491.186 -10491.186 -10644.523 -10644.523 296.64177 296.64177 67921.129 67921.129 264.15743 264.15743 11000 -10488.318 -10488.318 -10645.067 -10645.067 303.24117 303.24117 67982.933 67982.933 -357.14318 -357.14318 Loop time of 37.5271 on 1 procs for 1000 steps with 4000 atoms Performance: 2.302 ns/day, 10.424 hours/ns, 26.647 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.038 | 37.038 | 37.038 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11557 | 0.11557 | 0.11557 | 0.0 | 0.31 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.34625 | 0.34625 | 0.34625 | 0.0 | 0.92 Other | | 0.02755 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898488 ave 898488 max 898488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898488 Ave neighs/atom = 224.622 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.360731089978, Press = 0.0491647309776606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -10488.318 -10488.318 -10645.067 -10645.067 303.24117 303.24117 67982.933 67982.933 -357.14318 -357.14318 12000 -10494.703 -10494.703 -10645.176 -10645.176 291.09916 291.09916 67936.796 67936.796 -34.59153 -34.59153 Loop time of 30.4515 on 1 procs for 1000 steps with 4000 atoms Performance: 2.837 ns/day, 8.459 hours/ns, 32.839 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.06 | 30.06 | 30.06 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07059 | 0.07059 | 0.07059 | 0.0 | 0.23 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.26747 | 0.26747 | 0.26747 | 0.0 | 0.88 Other | | 0.05322 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897992 ave 897992 max 897992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897992 Ave neighs/atom = 224.498 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.533949340569, Press = 2.34310549834926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -10494.703 -10494.703 -10645.176 -10645.176 291.09916 291.09916 67936.796 67936.796 -34.59153 -34.59153 13000 -10491.344 -10491.344 -10644.968 -10644.968 297.19465 297.19465 67933.501 67933.501 61.498546 61.498546 Loop time of 31.9008 on 1 procs for 1000 steps with 4000 atoms Performance: 2.708 ns/day, 8.861 hours/ns, 31.347 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.469 | 31.469 | 31.469 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10341 | 0.10341 | 0.10341 | 0.0 | 0.32 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.30124 | 0.30124 | 0.30124 | 0.0 | 0.94 Other | | 0.02729 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898060 ave 898060 max 898060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898060 Ave neighs/atom = 224.515 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.664944133378, Press = 0.859640764435564 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -10491.344 -10491.344 -10644.968 -10644.968 297.19465 297.19465 67933.501 67933.501 61.498546 61.498546 14000 -10488.087 -10488.087 -10644.749 -10644.749 303.07423 303.07423 67944.606 67944.606 39.54302 39.54302 Loop time of 31.7935 on 1 procs for 1000 steps with 4000 atoms Performance: 2.718 ns/day, 8.832 hours/ns, 31.453 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.387 | 31.387 | 31.387 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08886 | 0.08886 | 0.08886 | 0.0 | 0.28 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.28888 | 0.28888 | 0.28888 | 0.0 | 0.91 Other | | 0.0285 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898400 ave 898400 max 898400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898400 Ave neighs/atom = 224.6 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.645388536782, Press = -0.760437137823293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -10488.087 -10488.087 -10644.749 -10644.749 303.07423 303.07423 67944.606 67944.606 39.54302 39.54302 15000 -10491.175 -10491.175 -10641.538 -10641.538 290.88776 290.88776 68009.601 68009.601 -504.06719 -504.06719 Loop time of 32.2962 on 1 procs for 1000 steps with 4000 atoms Performance: 2.675 ns/day, 8.971 hours/ns, 30.963 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.886 | 31.886 | 31.886 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09716 | 0.09716 | 0.09716 | 0.0 | 0.30 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.27127 | 0.27127 | 0.27127 | 0.0 | 0.84 Other | | 0.04144 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898268 ave 898268 max 898268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898268 Ave neighs/atom = 224.567 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.700128683184, Press = 2.1168858833744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -10491.175 -10491.175 -10641.538 -10641.538 290.88776 290.88776 68009.601 68009.601 -504.06719 -504.06719 16000 -10498.582 -10498.582 -10647.644 -10647.644 288.36936 288.36936 67800.329 67800.329 1186.9726 1186.9726 Loop time of 30.5326 on 1 procs for 1000 steps with 4000 atoms Performance: 2.830 ns/day, 8.481 hours/ns, 32.752 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.164 | 30.164 | 30.164 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07657 | 0.07657 | 0.07657 | 0.0 | 0.25 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.25102 | 0.25102 | 0.25102 | 0.0 | 0.82 Other | | 0.04069 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898086 ave 898086 max 898086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898086 Ave neighs/atom = 224.522 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.521553716469, Press = 0.0108503832026932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -10498.582 -10498.582 -10647.644 -10647.644 288.36936 288.36936 67800.329 67800.329 1186.9726 1186.9726 17000 -10493.138 -10493.138 -10644.498 -10644.498 292.81482 292.81482 68039.112 68039.112 -989.75593 -989.75593 Loop time of 33.4611 on 1 procs for 1000 steps with 4000 atoms Performance: 2.582 ns/day, 9.295 hours/ns, 29.885 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.049 | 33.049 | 33.049 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075271 | 0.075271 | 0.075271 | 0.0 | 0.22 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.2961 | 0.2961 | 0.2961 | 0.0 | 0.88 Other | | 0.04056 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8199 ave 8199 max 8199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 899184 ave 899184 max 899184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 899184 Ave neighs/atom = 224.796 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.425643370512, Press = -0.941049197962517 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -10493.138 -10493.138 -10644.498 -10644.498 292.81482 292.81482 68039.112 68039.112 -989.75593 -989.75593 18000 -10488.699 -10488.699 -10645.243 -10645.243 302.84606 302.84606 67933.715 67933.715 127.38529 127.38529 Loop time of 32.8484 on 1 procs for 1000 steps with 4000 atoms Performance: 2.630 ns/day, 9.125 hours/ns, 30.443 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.455 | 32.455 | 32.455 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089518 | 0.089518 | 0.089518 | 0.0 | 0.27 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.27666 | 0.27666 | 0.27666 | 0.0 | 0.84 Other | | 0.02732 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897842 ave 897842 max 897842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897842 Ave neighs/atom = 224.46 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.37131437145, Press = 2.14760497652702 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -10488.699 -10488.699 -10645.243 -10645.243 302.84606 302.84606 67933.715 67933.715 127.38529 127.38529 19000 -10494.592 -10494.592 -10645.33 -10645.33 291.6126 291.6126 67923.57 67923.57 151.27532 151.27532 Loop time of 31.099 on 1 procs for 1000 steps with 4000 atoms Performance: 2.778 ns/day, 8.639 hours/ns, 32.155 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.751 | 30.751 | 30.751 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070747 | 0.070747 | 0.070747 | 0.0 | 0.23 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.24006 | 0.24006 | 0.24006 | 0.0 | 0.77 Other | | 0.03678 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898204 ave 898204 max 898204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898204 Ave neighs/atom = 224.551 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.439679444283, Press = -0.385876139452661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -10494.592 -10494.592 -10645.33 -10645.33 291.6126 291.6126 67923.57 67923.57 151.27532 151.27532 20000 -10488.186 -10488.186 -10641.736 -10641.736 297.05221 297.05221 67990.623 67990.623 -314.37099 -314.37099 Loop time of 33.6171 on 1 procs for 1000 steps with 4000 atoms Performance: 2.570 ns/day, 9.338 hours/ns, 29.747 timesteps/s 73.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.191 | 33.191 | 33.191 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073446 | 0.073446 | 0.073446 | 0.0 | 0.22 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.3256 | 0.3256 | 0.3256 | 0.0 | 0.97 Other | | 0.02705 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898368 ave 898368 max 898368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898368 Ave neighs/atom = 224.592 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.498163354676, Press = 0.228403158297194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -10488.186 -10488.186 -10641.736 -10641.736 297.05221 297.05221 67990.623 67990.623 -314.37099 -314.37099 21000 -10494.759 -10494.759 -10645.826 -10645.826 292.24869 292.24869 67943.604 67943.604 -91.376694 -91.376694 Loop time of 32.6536 on 1 procs for 1000 steps with 4000 atoms Performance: 2.646 ns/day, 9.070 hours/ns, 30.624 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.254 | 32.254 | 32.254 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07325 | 0.07325 | 0.07325 | 0.0 | 0.22 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.28658 | 0.28658 | 0.28658 | 0.0 | 0.88 Other | | 0.04004 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898004 ave 898004 max 898004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898004 Ave neighs/atom = 224.501 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.593734579636, Press = 0.515293458661894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -10494.759 -10494.759 -10645.826 -10645.826 292.24869 292.24869 67943.604 67943.604 -91.376694 -91.376694 22000 -10491.318 -10491.318 -10645.706 -10645.706 298.6734 298.6734 67926.558 67926.558 126.68802 126.68802 Loop time of 30.9524 on 1 procs for 1000 steps with 4000 atoms Performance: 2.791 ns/day, 8.598 hours/ns, 32.308 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.47 | 30.47 | 30.47 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1232 | 0.1232 | 0.1232 | 0.0 | 0.40 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.33188 | 0.33188 | 0.33188 | 0.0 | 1.07 Other | | 0.02735 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898306 ave 898306 max 898306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898306 Ave neighs/atom = 224.577 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.615306191906, Press = -0.435755097588761 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -10491.318 -10491.318 -10645.706 -10645.706 298.6734 298.6734 67926.558 67926.558 126.68802 126.68802 23000 -10493.357 -10493.357 -10646.881 -10646.881 297.00347 297.00347 67999.189 67999.189 -678.03754 -678.03754 Loop time of 34.8849 on 1 procs for 1000 steps with 4000 atoms Performance: 2.477 ns/day, 9.690 hours/ns, 28.666 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.49 | 34.49 | 34.49 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084146 | 0.084146 | 0.084146 | 0.0 | 0.24 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.28382 | 0.28382 | 0.28382 | 0.0 | 0.81 Other | | 0.02689 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898524 ave 898524 max 898524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898524 Ave neighs/atom = 224.631 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.513769640189, Press = -0.165763926726908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -10493.357 -10493.357 -10646.881 -10646.881 297.00347 297.00347 67999.189 67999.189 -678.03754 -678.03754 24000 -10497.823 -10497.823 -10646.74 -10646.74 288.08944 288.08944 67857.466 67857.466 661.52761 661.52761 Loop time of 32.4574 on 1 procs for 1000 steps with 4000 atoms Performance: 2.662 ns/day, 9.016 hours/ns, 30.810 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.007 | 32.007 | 32.007 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11048 | 0.11048 | 0.11048 | 0.0 | 0.34 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.2988 | 0.2988 | 0.2988 | 0.0 | 0.92 Other | | 0.04066 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897828 ave 897828 max 897828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897828 Ave neighs/atom = 224.457 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.467045251633, Press = 0.905123729776081 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -10497.823 -10497.823 -10646.74 -10646.74 288.08944 288.08944 67857.466 67857.466 661.52761 661.52761 25000 -10492.145 -10492.145 -10641.01 -10641.01 287.98992 287.98992 67971.507 67971.507 -193.87774 -193.87774 Loop time of 33.3157 on 1 procs for 1000 steps with 4000 atoms Performance: 2.593 ns/day, 9.254 hours/ns, 30.016 timesteps/s 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.856 | 32.856 | 32.856 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099683 | 0.099683 | 0.099683 | 0.0 | 0.30 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.32052 | 0.32052 | 0.32052 | 0.0 | 0.96 Other | | 0.0394 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898898 ave 898898 max 898898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898898 Ave neighs/atom = 224.725 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.357933833939, Press = -2.32348770045228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -10492.145 -10492.145 -10641.01 -10641.01 287.98992 287.98992 67971.507 67971.507 -193.87774 -193.87774 26000 -10500.382 -10500.382 -10647.828 -10647.828 285.24484 285.24484 67961.956 67961.956 -442.20202 -442.20202 Loop time of 28.3159 on 1 procs for 1000 steps with 4000 atoms Performance: 3.051 ns/day, 7.866 hours/ns, 35.316 timesteps/s 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.94 | 27.94 | 27.94 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082738 | 0.082738 | 0.082738 | 0.0 | 0.29 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.26656 | 0.26656 | 0.26656 | 0.0 | 0.94 Other | | 0.02663 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898106 ave 898106 max 898106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898106 Ave neighs/atom = 224.526 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.290779379549, Press = 1.18108120813551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -10500.382 -10500.382 -10647.828 -10647.828 285.24484 285.24484 67961.956 67961.956 -442.20202 -442.20202 27000 -10490.103 -10490.103 -10644.487 -10644.487 298.66534 298.66534 67933.485 67933.485 161.94353 161.94353 Loop time of 30.9825 on 1 procs for 1000 steps with 4000 atoms Performance: 2.789 ns/day, 8.606 hours/ns, 32.276 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.577 | 30.577 | 30.577 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099539 | 0.099539 | 0.099539 | 0.0 | 0.32 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.2704 | 0.2704 | 0.2704 | 0.0 | 0.87 Other | | 0.03567 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8199 ave 8199 max 8199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898296 ave 898296 max 898296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898296 Ave neighs/atom = 224.574 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.218826219487, Press = 0.2583275325766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -10490.103 -10490.103 -10644.487 -10644.487 298.66534 298.66534 67933.485 67933.485 161.94353 161.94353 28000 -10496.366 -10496.366 -10646.929 -10646.929 291.27528 291.27528 67893.953 67893.953 365.90337 365.90337 Loop time of 30.0903 on 1 procs for 1000 steps with 4000 atoms Performance: 2.871 ns/day, 8.358 hours/ns, 33.233 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.697 | 29.697 | 29.697 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070739 | 0.070739 | 0.070739 | 0.0 | 0.24 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.26965 | 0.26965 | 0.26965 | 0.0 | 0.90 Other | | 0.05286 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898516 ave 898516 max 898516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898516 Ave neighs/atom = 224.629 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.231344024234, Press = -0.333054595489876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -10496.366 -10496.366 -10646.929 -10646.929 291.27528 291.27528 67893.953 67893.953 365.90337 365.90337 29000 -10490.106 -10490.106 -10644.591 -10644.591 298.86184 298.86184 68032.878 68032.878 -826.9912 -826.9912 Loop time of 27.5477 on 1 procs for 1000 steps with 4000 atoms Performance: 3.136 ns/day, 7.652 hours/ns, 36.301 timesteps/s 89.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.185 | 27.185 | 27.185 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069935 | 0.069935 | 0.069935 | 0.0 | 0.25 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.26639 | 0.26639 | 0.26639 | 0.0 | 0.97 Other | | 0.02662 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898794 ave 898794 max 898794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898794 Ave neighs/atom = 224.698 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.229656916593, Press = -0.777747906894334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -10490.106 -10490.106 -10644.591 -10644.591 298.86184 298.86184 68032.878 68032.878 -826.9912 -826.9912 30000 -10495.567 -10495.567 -10644.04 -10644.04 287.23159 287.23159 67911.034 67911.034 293.65551 293.65551 Loop time of 24.9774 on 1 procs for 1000 steps with 4000 atoms Performance: 3.459 ns/day, 6.938 hours/ns, 40.036 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.635 | 24.635 | 24.635 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072434 | 0.072434 | 0.072434 | 0.0 | 0.29 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.24286 | 0.24286 | 0.24286 | 0.0 | 0.97 Other | | 0.02712 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897692 ave 897692 max 897692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897692 Ave neighs/atom = 224.423 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.177132158532, Press = 1.57057855983013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -10495.567 -10495.567 -10644.04 -10644.04 287.23159 287.23159 67911.034 67911.034 293.65551 293.65551 31000 -10491.859 -10491.859 -10644.602 -10644.602 295.49216 295.49216 67904.145 67904.145 372.67691 372.67691 Loop time of 26.2033 on 1 procs for 1000 steps with 4000 atoms Performance: 3.297 ns/day, 7.279 hours/ns, 38.163 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.853 | 25.853 | 25.853 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070267 | 0.070267 | 0.070267 | 0.0 | 0.27 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Modify | 0.25327 | 0.25327 | 0.25327 | 0.0 | 0.97 Other | | 0.02652 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898542 ave 898542 max 898542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898542 Ave neighs/atom = 224.636 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.102600435985, Press = -2.48894352267216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -10491.859 -10491.859 -10644.602 -10644.602 295.49216 295.49216 67904.145 67904.145 372.67691 372.67691 32000 -10495.373 -10495.373 -10649.257 -10649.257 297.70002 297.70002 67991.002 67991.002 -675.00481 -675.00481 Loop time of 29.5664 on 1 procs for 1000 steps with 4000 atoms Performance: 2.922 ns/day, 8.213 hours/ns, 33.822 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.219 | 29.219 | 29.219 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079118 | 0.079118 | 0.079118 | 0.0 | 0.27 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.24123 | 0.24123 | 0.24123 | 0.0 | 0.82 Other | | 0.02678 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898590 ave 898590 max 898590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898590 Ave neighs/atom = 224.648 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.083018126937, Press = 0.539353056988444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -10495.373 -10495.373 -10649.257 -10649.257 297.70002 297.70002 67991.002 67991.002 -675.00481 -675.00481 33000 -10491.245 -10491.245 -10643.195 -10643.195 293.95758 293.95758 67903.983 67903.983 535.6993 535.6993 Loop time of 29.9764 on 1 procs for 1000 steps with 4000 atoms Performance: 2.882 ns/day, 8.327 hours/ns, 33.360 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.582 | 29.582 | 29.582 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096143 | 0.096143 | 0.096143 | 0.0 | 0.32 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.25471 | 0.25471 | 0.25471 | 0.0 | 0.85 Other | | 0.04378 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897924 ave 897924 max 897924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897924 Ave neighs/atom = 224.481 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 67940.2511055271 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0