# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.880039922893047*${_u_distance} variable latticeconst_converted equal 2.880039922893047*1 lattice bcc ${latticeconst_converted} lattice bcc 2.88003992289305 Lattice spacing in x,y,z = 2.88004 2.88004 2.88004 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.8004 28.8004 28.8004) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000546932 secs variable mass_converted equal 51.9961*${_u_mass} variable mass_converted equal 51.9961*1 kim_interactions Cr #=== BEGIN kim_interactions ================================== pair_style adp pair_coeff * * /tmp/kim-simulator-model-parameter-file-directory-XXXXXXjUqVlT/Cr.adp Cr #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 51.9961 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23888.8654231032 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23888.8654231032/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23888.8654231032/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23888.8654231032/(1*1*${_u_distance}) variable V0_metal equal 23888.8654231032/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23888.8654231032*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23888.8654231032 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1683 ghost atom cutoff = 7.1683 binsize = 3.58415, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8129.4585 -8129.4585 -8200.0381 -8200.0381 273.15 273.15 23888.865 23888.865 3155.7921 3155.7921 1000 -8059.0165 -8059.0165 -8126.9437 -8126.9437 262.88522 262.88522 23933.074 23933.074 2.0044544 2.0044544 Loop time of 22.6007 on 1 procs for 1000 steps with 2000 atoms Performance: 3.823 ns/day, 6.278 hours/ns, 44.246 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.332 | 22.332 | 22.332 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06544 | 0.06544 | 0.06544 | 0.0 | 0.29 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.17324 | 0.17324 | 0.17324 | 0.0 | 0.77 Other | | 0.02952 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136000 ave 136000 max 136000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136000 Ave neighs/atom = 68 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8059.0165 -8059.0165 -8126.9437 -8126.9437 262.88522 262.88522 23933.074 23933.074 2.0044544 2.0044544 2000 -8056.664 -8056.664 -8128.3981 -8128.3981 277.61817 277.61817 23939.404 23939.404 -112.30305 -112.30305 Loop time of 21.1279 on 1 procs for 1000 steps with 2000 atoms Performance: 4.089 ns/day, 5.869 hours/ns, 47.331 timesteps/s 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.944 | 20.944 | 20.944 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039982 | 0.039982 | 0.039982 | 0.0 | 0.19 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.12788 | 0.12788 | 0.12788 | 0.0 | 0.61 Other | | 0.01598 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4433 ave 4433 max 4433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133748 ave 133748 max 133748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133748 Ave neighs/atom = 66.874 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8056.664 -8056.664 -8128.3981 -8128.3981 277.61817 277.61817 23939.404 23939.404 -112.30305 -112.30305 3000 -8060.4858 -8060.4858 -8127.0678 -8127.0678 257.6795 257.6795 23909.995 23909.995 2661.3612 2661.3612 Loop time of 26.2939 on 1 procs for 1000 steps with 2000 atoms Performance: 3.286 ns/day, 7.304 hours/ns, 38.032 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.978 | 25.978 | 25.978 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057248 | 0.057248 | 0.057248 | 0.0 | 0.22 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.24077 | 0.24077 | 0.24077 | 0.0 | 0.92 Other | | 0.01772 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4394 ave 4394 max 4394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133916 ave 133916 max 133916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133916 Ave neighs/atom = 66.958 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8060.4858 -8060.4858 -8127.0678 -8127.0678 257.6795 257.6795 23909.995 23909.995 2661.3612 2661.3612 4000 -8056.1601 -8056.1601 -8130.4235 -8130.4235 287.40697 287.40697 23950.419 23950.419 -802.68557 -802.68557 Loop time of 21.1991 on 1 procs for 1000 steps with 2000 atoms Performance: 4.076 ns/day, 5.889 hours/ns, 47.172 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.893 | 20.893 | 20.893 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041976 | 0.041976 | 0.041976 | 0.0 | 0.20 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.19811 | 0.19811 | 0.19811 | 0.0 | 0.93 Other | | 0.06551 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4435 ave 4435 max 4435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133964 ave 133964 max 133964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133964 Ave neighs/atom = 66.982 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8056.1601 -8056.1601 -8130.4235 -8130.4235 287.40697 287.40697 23950.419 23950.419 -802.68557 -802.68557 5000 -8060.3497 -8060.3497 -8129.5063 -8129.5063 267.6431 267.6431 23967.108 23967.108 -2459.7743 -2459.7743 Loop time of 19.9091 on 1 procs for 1000 steps with 2000 atoms Performance: 4.340 ns/day, 5.530 hours/ns, 50.228 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.669 | 19.669 | 19.669 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052038 | 0.052038 | 0.052038 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1665 | 0.1665 | 0.1665 | 0.0 | 0.84 Other | | 0.02184 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4431 ave 4431 max 4431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133881 ave 133881 max 133881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133881 Ave neighs/atom = 66.9405 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 269.632246670278, Press = 111.170321308691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8060.3497 -8060.3497 -8129.5063 -8129.5063 267.6431 267.6431 23967.108 23967.108 -2459.7743 -2459.7743 6000 -8060.087 -8060.087 -8128.7175 -8128.7175 265.60719 265.60719 23932.041 23932.041 406.95857 406.95857 Loop time of 22.3579 on 1 procs for 1000 steps with 2000 atoms Performance: 3.864 ns/day, 6.211 hours/ns, 44.727 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.127 | 22.127 | 22.127 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040833 | 0.040833 | 0.040833 | 0.0 | 0.18 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.17402 | 0.17402 | 0.17402 | 0.0 | 0.78 Other | | 0.01602 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4411 ave 4411 max 4411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133775 ave 133775 max 133775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133775 Ave neighs/atom = 66.8875 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.858292086296, Press = 19.3886837390988 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8060.087 -8060.087 -8128.7175 -8128.7175 265.60719 265.60719 23932.041 23932.041 406.95857 406.95857 7000 -8057.9889 -8057.9889 -8129.853 -8129.853 278.12146 278.12146 23929.51 23929.51 763.34418 763.34418 Loop time of 26.9488 on 1 procs for 1000 steps with 2000 atoms Performance: 3.206 ns/day, 7.486 hours/ns, 37.107 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.674 | 26.674 | 26.674 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053947 | 0.053947 | 0.053947 | 0.0 | 0.20 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.18883 | 0.18883 | 0.18883 | 0.0 | 0.70 Other | | 0.03226 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4447 ave 4447 max 4447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133871 ave 133871 max 133871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133871 Ave neighs/atom = 66.9355 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 271.792110965594, Press = 34.9355700737841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8057.9889 -8057.9889 -8129.853 -8129.853 278.12146 278.12146 23929.51 23929.51 763.34418 763.34418 8000 -8061.0004 -8061.0004 -8131.3853 -8131.3853 272.39666 272.39666 23923.042 23923.042 1710.7806 1710.7806 Loop time of 20.1793 on 1 procs for 1000 steps with 2000 atoms Performance: 4.282 ns/day, 5.605 hours/ns, 49.556 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.952 | 19.952 | 19.952 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044282 | 0.044282 | 0.044282 | 0.0 | 0.22 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.16715 | 0.16715 | 0.16715 | 0.0 | 0.83 Other | | 0.01633 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133871 ave 133871 max 133871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133871 Ave neighs/atom = 66.9355 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 271.77540868007, Press = 26.0148494188901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8061.0004 -8061.0004 -8131.3853 -8131.3853 272.39666 272.39666 23923.042 23923.042 1710.7806 1710.7806 9000 -8056.9927 -8056.9927 -8130.4041 -8130.4041 284.10962 284.10962 23952.166 23952.166 -877.90844 -877.90844 Loop time of 19.4791 on 1 procs for 1000 steps with 2000 atoms Performance: 4.436 ns/day, 5.411 hours/ns, 51.337 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.247 | 19.247 | 19.247 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04927 | 0.04927 | 0.04927 | 0.0 | 0.25 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.15049 | 0.15049 | 0.15049 | 0.0 | 0.77 Other | | 0.03192 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4451 ave 4451 max 4451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133962 ave 133962 max 133962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133962 Ave neighs/atom = 66.981 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.617141735949, Press = 13.2634907784558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8056.9927 -8056.9927 -8130.4041 -8130.4041 284.10962 284.10962 23952.166 23952.166 -877.90844 -877.90844 10000 -8058.536 -8058.536 -8127.3149 -8127.3149 266.18164 266.18164 23947.241 23947.241 -877.67258 -877.67258 Loop time of 26.7013 on 1 procs for 1000 steps with 2000 atoms Performance: 3.236 ns/day, 7.417 hours/ns, 37.451 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.339 | 26.339 | 26.339 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078882 | 0.078882 | 0.078882 | 0.0 | 0.30 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.26673 | 0.26673 | 0.26673 | 0.0 | 1.00 Other | | 0.01675 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4424 ave 4424 max 4424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133876 ave 133876 max 133876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133876 Ave neighs/atom = 66.938 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.775426105298, Press = -2.7829199279225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8058.536 -8058.536 -8127.3149 -8127.3149 266.18164 266.18164 23947.241 23947.241 -877.67258 -877.67258 11000 -8056.0686 -8056.0686 -8129.8308 -8129.8308 285.46702 285.46702 23910.402 23910.402 2649.9561 2649.9561 Loop time of 22.0413 on 1 procs for 1000 steps with 2000 atoms Performance: 3.920 ns/day, 6.123 hours/ns, 45.369 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.779 | 21.779 | 21.779 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04118 | 0.04118 | 0.04118 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20511 | 0.20511 | 0.20511 | 0.0 | 0.93 Other | | 0.01633 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4446 ave 4446 max 4446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133699 ave 133699 max 133699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133699 Ave neighs/atom = 66.8495 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.890048433186, Press = 3.90539448741488 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8056.0686 -8056.0686 -8129.8308 -8129.8308 285.46702 285.46702 23910.402 23910.402 2649.9561 2649.9561 12000 -8057.1499 -8057.1499 -8129.3653 -8129.3653 279.48117 279.48117 23914.708 23914.708 2488.7502 2488.7502 Loop time of 22.8492 on 1 procs for 1000 steps with 2000 atoms Performance: 3.781 ns/day, 6.347 hours/ns, 43.765 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.56 | 22.56 | 22.56 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054689 | 0.054689 | 0.054689 | 0.0 | 0.24 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.20539 | 0.20539 | 0.20539 | 0.0 | 0.90 Other | | 0.02953 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4448 ave 4448 max 4448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133981 ave 133981 max 133981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133981 Ave neighs/atom = 66.9905 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.811600649516, Press = 11.5802366336177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8057.1499 -8057.1499 -8129.3653 -8129.3653 279.48117 279.48117 23914.708 23914.708 2488.7502 2488.7502 13000 -8061.157 -8061.157 -8130.9335 -8130.9335 270.04199 270.04199 23948.78 23948.78 -1087.8304 -1087.8304 Loop time of 20.3241 on 1 procs for 1000 steps with 2000 atoms Performance: 4.251 ns/day, 5.646 hours/ns, 49.203 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.052 | 20.052 | 20.052 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040401 | 0.040401 | 0.040401 | 0.0 | 0.20 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.18959 | 0.18959 | 0.18959 | 0.0 | 0.93 Other | | 0.04208 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4411 ave 4411 max 4411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133964 ave 133964 max 133964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133964 Ave neighs/atom = 66.982 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.630715589522, Press = 10.0414594147119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8061.157 -8061.157 -8130.9335 -8130.9335 270.04199 270.04199 23948.78 23948.78 -1087.8304 -1087.8304 14000 -8056.8115 -8056.8115 -8130.1388 -8130.1388 283.7845 283.7845 23968.267 23968.267 -2539.5197 -2539.5197 Loop time of 20.4584 on 1 procs for 1000 steps with 2000 atoms Performance: 4.223 ns/day, 5.683 hours/ns, 48.880 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.225 | 20.225 | 20.225 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052754 | 0.052754 | 0.052754 | 0.0 | 0.26 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.1536 | 0.1536 | 0.1536 | 0.0 | 0.75 Other | | 0.02674 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4421 ave 4421 max 4421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133842 ave 133842 max 133842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133842 Ave neighs/atom = 66.921 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.485037769478, Press = 0.0322204298746265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8056.8115 -8056.8115 -8130.1388 -8130.1388 283.7845 283.7845 23968.267 23968.267 -2539.5197 -2539.5197 15000 -8055.7487 -8055.7487 -8126.0487 -8126.0487 272.06832 272.06832 23915.667 23915.667 1936.8492 1936.8492 Loop time of 21.4393 on 1 procs for 1000 steps with 2000 atoms Performance: 4.030 ns/day, 5.955 hours/ns, 46.643 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.214 | 21.214 | 21.214 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041246 | 0.041246 | 0.041246 | 0.0 | 0.19 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.16782 | 0.16782 | 0.16782 | 0.0 | 0.78 Other | | 0.01605 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4440 ave 4440 max 4440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133737 ave 133737 max 133737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133737 Ave neighs/atom = 66.8685 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.486328231552, Press = -7.43855791606433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8055.7487 -8055.7487 -8126.0487 -8126.0487 272.06832 272.06832 23915.667 23915.667 1936.8492 1936.8492 16000 -8058.404 -8058.404 -8130.2937 -8130.2937 278.22056 278.22056 23908.049 23908.049 2857.15 2857.15 Loop time of 24.3602 on 1 procs for 1000 steps with 2000 atoms Performance: 3.547 ns/day, 6.767 hours/ns, 41.051 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.063 | 24.063 | 24.063 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071785 | 0.071785 | 0.071785 | 0.0 | 0.29 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.207 | 0.207 | 0.207 | 0.0 | 0.85 Other | | 0.01833 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4488 ave 4488 max 4488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133788 ave 133788 max 133788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133788 Ave neighs/atom = 66.894 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.793038036413, Press = 5.23180456628166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8058.404 -8058.404 -8130.2937 -8130.2937 278.22056 278.22056 23908.049 23908.049 2857.15 2857.15 17000 -8055.6564 -8055.6564 -8129.6499 -8129.6499 286.36257 286.36257 23933.252 23933.252 600.57837 600.57837 Loop time of 19.8946 on 1 procs for 1000 steps with 2000 atoms Performance: 4.343 ns/day, 5.526 hours/ns, 50.265 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.654 | 19.654 | 19.654 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064349 | 0.064349 | 0.064349 | 0.0 | 0.32 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.15963 | 0.15963 | 0.15963 | 0.0 | 0.80 Other | | 0.01621 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4462 ave 4462 max 4462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134080 ave 134080 max 134080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134080 Ave neighs/atom = 67.04 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.930283203987, Press = 6.24437327688145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8055.6564 -8055.6564 -8129.6499 -8129.6499 286.36257 286.36257 23933.252 23933.252 600.57837 600.57837 18000 -8059.1888 -8059.1888 -8130.2799 -8130.2799 275.12977 275.12977 23943.134 23943.134 -215.64731 -215.64731 Loop time of 20.1345 on 1 procs for 1000 steps with 2000 atoms Performance: 4.291 ns/day, 5.593 hours/ns, 49.666 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.87 | 19.87 | 19.87 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065919 | 0.065919 | 0.065919 | 0.0 | 0.33 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.18258 | 0.18258 | 0.18258 | 0.0 | 0.91 Other | | 0.01611 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4463 ave 4463 max 4463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133897 ave 133897 max 133897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133897 Ave neighs/atom = 66.9485 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.967869115489, Press = 3.75156788130395 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8059.1888 -8059.1888 -8130.2799 -8130.2799 275.12977 275.12977 23943.134 23943.134 -215.64731 -215.64731 19000 -8057.7566 -8057.7566 -8127.2574 -8127.2574 268.97536 268.97536 23966.639 23966.639 -2188.9201 -2188.9201 Loop time of 21.0182 on 1 procs for 1000 steps with 2000 atoms Performance: 4.111 ns/day, 5.838 hours/ns, 47.578 timesteps/s 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.77 | 20.77 | 20.77 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053835 | 0.053835 | 0.053835 | 0.0 | 0.26 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.17826 | 0.17826 | 0.17826 | 0.0 | 0.85 Other | | 0.016 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4427 ave 4427 max 4427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133858 ave 133858 max 133858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133858 Ave neighs/atom = 66.929 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.973328468256, Press = 2.97278611966311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8057.7566 -8057.7566 -8127.2574 -8127.2574 268.97536 268.97536 23966.639 23966.639 -2188.9201 -2188.9201 20000 -8062.0809 -8062.0809 -8130.5748 -8130.5748 265.07828 265.07828 23937.731 23937.731 208.54169 208.54169 Loop time of 33.2146 on 1 procs for 1000 steps with 2000 atoms Performance: 2.601 ns/day, 9.226 hours/ns, 30.107 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.774 | 32.774 | 32.774 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095128 | 0.095128 | 0.095128 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32695 | 0.32695 | 0.32695 | 0.0 | 0.98 Other | | 0.01856 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4446 ave 4446 max 4446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133733 ave 133733 max 133733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133733 Ave neighs/atom = 66.8665 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.869395907073, Press = -1.63866563900471 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8062.0809 -8062.0809 -8130.5748 -8130.5748 265.07828 265.07828 23937.731 23937.731 208.54169 208.54169 21000 -8059.3591 -8059.3591 -8129.1331 -8129.1331 270.03236 270.03236 23889.667 23889.667 4328.0255 4328.0255 Loop time of 32.1917 on 1 procs for 1000 steps with 2000 atoms Performance: 2.684 ns/day, 8.942 hours/ns, 31.064 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.824 | 31.824 | 31.824 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052969 | 0.052969 | 0.052969 | 0.0 | 0.16 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.27305 | 0.27305 | 0.27305 | 0.0 | 0.85 Other | | 0.042 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4455 ave 4455 max 4455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133956 ave 133956 max 133956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133956 Ave neighs/atom = 66.978 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.887943459666, Press = 4.78276307917125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8059.3591 -8059.3591 -8129.1331 -8129.1331 270.03236 270.03236 23889.667 23889.667 4328.0255 4328.0255 22000 -8059.8348 -8059.8348 -8128.9259 -8128.9259 267.38999 267.38999 23938.905 23938.905 -161.07424 -161.07424 Loop time of 27.5691 on 1 procs for 1000 steps with 2000 atoms Performance: 3.134 ns/day, 7.658 hours/ns, 36.272 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.229 | 27.229 | 27.229 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065135 | 0.065135 | 0.065135 | 0.0 | 0.24 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.23806 | 0.23806 | 0.23806 | 0.0 | 0.86 Other | | 0.03666 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4480 ave 4480 max 4480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134007 ave 134007 max 134007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134007 Ave neighs/atom = 67.0035 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.995057683806, Press = 5.9713040424353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8059.8348 -8059.8348 -8128.9259 -8128.9259 267.38999 267.38999 23938.905 23938.905 -161.07424 -161.07424 23000 -8057.2091 -8057.2091 -8127.8932 -8127.8932 273.55481 273.55481 23961.541 23961.541 -1832.4655 -1832.4655 Loop time of 30.0799 on 1 procs for 1000 steps with 2000 atoms Performance: 2.872 ns/day, 8.356 hours/ns, 33.245 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.559 | 29.559 | 29.559 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14618 | 0.14618 | 0.14618 | 0.0 | 0.49 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.32211 | 0.32211 | 0.32211 | 0.0 | 1.07 Other | | 0.05255 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4445 ave 4445 max 4445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133795 ave 133795 max 133795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133795 Ave neighs/atom = 66.8975 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.115081011485, Press = 4.15027327553601 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8057.2091 -8057.2091 -8127.8932 -8127.8932 273.55481 273.55481 23961.541 23961.541 -1832.4655 -1832.4655 24000 -8056.4599 -8056.4599 -8129.1706 -8129.1706 281.39791 281.39791 23967.425 23967.425 -2513.7093 -2513.7093 Loop time of 29.1122 on 1 procs for 1000 steps with 2000 atoms Performance: 2.968 ns/day, 8.087 hours/ns, 34.350 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.684 | 28.684 | 28.684 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079041 | 0.079041 | 0.079041 | 0.0 | 0.27 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.26801 | 0.26801 | 0.26801 | 0.0 | 0.92 Other | | 0.08114 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4449 ave 4449 max 4449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133648 ave 133648 max 133648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133648 Ave neighs/atom = 66.824 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.110382092629, Press = 0.566807158661583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8056.4599 -8056.4599 -8129.1706 -8129.1706 281.39791 281.39791 23967.425 23967.425 -2513.7093 -2513.7093 25000 -8058.4482 -8058.4482 -8131.1131 -8131.1131 281.22074 281.22074 23924.227 23924.227 1436.3069 1436.3069 Loop time of 29.8723 on 1 procs for 1000 steps with 2000 atoms Performance: 2.892 ns/day, 8.298 hours/ns, 33.476 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.534 | 29.534 | 29.534 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084117 | 0.084117 | 0.084117 | 0.0 | 0.28 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.23794 | 0.23794 | 0.23794 | 0.0 | 0.80 Other | | 0.0157 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4426 ave 4426 max 4426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133678 ave 133678 max 133678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133678 Ave neighs/atom = 66.839 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.089786284932, Press = 0.935541057603885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8058.4482 -8058.4482 -8131.1131 -8131.1131 281.22074 281.22074 23924.227 23924.227 1436.3069 1436.3069 26000 -8059.902 -8059.902 -8130.2842 -8130.2842 272.38638 272.38638 23934.014 23934.014 540.53343 540.53343 Loop time of 28.7777 on 1 procs for 1000 steps with 2000 atoms Performance: 3.002 ns/day, 7.994 hours/ns, 34.749 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.486 | 28.486 | 28.486 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039821 | 0.039821 | 0.039821 | 0.0 | 0.14 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.20505 | 0.20505 | 0.20505 | 0.0 | 0.71 Other | | 0.04681 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4424 ave 4424 max 4424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133896 ave 133896 max 133896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133896 Ave neighs/atom = 66.948 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.083746087995, Press = 4.32938141131729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8059.902 -8059.902 -8130.2842 -8130.2842 272.38638 272.38638 23934.014 23934.014 540.53343 540.53343 27000 -8062.1219 -8062.1219 -8129.8965 -8129.8965 262.29491 262.29491 23952.479 23952.479 -1326.119 -1326.119 Loop time of 26.1402 on 1 procs for 1000 steps with 2000 atoms Performance: 3.305 ns/day, 7.261 hours/ns, 38.255 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.843 | 25.843 | 25.843 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052631 | 0.052631 | 0.052631 | 0.0 | 0.20 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.00 Modify | 0.19135 | 0.19135 | 0.19135 | 0.0 | 0.73 Other | | 0.05276 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4443 ave 4443 max 4443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133889 ave 133889 max 133889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133889 Ave neighs/atom = 66.9445 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.046939532458, Press = 1.79970715562288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8062.1219 -8062.1219 -8129.8965 -8129.8965 262.29491 262.29491 23952.479 23952.479 -1326.119 -1326.119 28000 -8058.3312 -8058.3312 -8129.5746 -8129.5746 275.71944 275.71944 23952.401 23952.401 -938.77752 -938.77752 Loop time of 26.7573 on 1 procs for 1000 steps with 2000 atoms Performance: 3.229 ns/day, 7.433 hours/ns, 37.373 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.442 | 26.442 | 26.442 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052843 | 0.052843 | 0.052843 | 0.0 | 0.20 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.20821 | 0.20821 | 0.20821 | 0.0 | 0.78 Other | | 0.05459 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4412 ave 4412 max 4412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133790 ave 133790 max 133790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133790 Ave neighs/atom = 66.895 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.979870504736, Press = -1.15213434899603 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8058.3312 -8058.3312 -8129.5746 -8129.5746 275.71944 275.71944 23952.401 23952.401 -938.77752 -938.77752 29000 -8055.1237 -8055.1237 -8126.6457 -8126.6457 276.79736 276.79736 23903.567 23903.567 3398.0277 3398.0277 Loop time of 22.7185 on 1 procs for 1000 steps with 2000 atoms Performance: 3.803 ns/day, 6.311 hours/ns, 44.017 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.398 | 22.398 | 22.398 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052192 | 0.052192 | 0.052192 | 0.0 | 0.23 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.23813 | 0.23813 | 0.23813 | 0.0 | 1.05 Other | | 0.02986 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4402 ave 4402 max 4402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133812 ave 133812 max 133812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133812 Ave neighs/atom = 66.906 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.03616320427, Press = 2.48451291131346 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8055.1237 -8055.1237 -8126.6457 -8126.6457 276.79736 276.79736 23903.567 23903.567 3398.0277 3398.0277 30000 -8059.4557 -8059.4557 -8130.9016 -8130.9016 276.50302 276.50302 23932.418 23932.418 1096.7105 1096.7105 Loop time of 24.3779 on 1 procs for 1000 steps with 2000 atoms Performance: 3.544 ns/day, 6.772 hours/ns, 41.021 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.05 | 24.05 | 24.05 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086527 | 0.086527 | 0.086527 | 0.0 | 0.35 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.21239 | 0.21239 | 0.21239 | 0.0 | 0.87 Other | | 0.02886 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4438 ave 4438 max 4438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133876 ave 133876 max 133876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133876 Ave neighs/atom = 66.938 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.092693318165, Press = 5.21884116245602 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8059.4557 -8059.4557 -8130.9016 -8130.9016 276.50302 276.50302 23932.418 23932.418 1096.7105 1096.7105 31000 -8056.995 -8056.995 -8128.8361 -8128.8361 278.03254 278.03254 23949.846 23949.846 -603.07539 -603.07539 Loop time of 33.9776 on 1 procs for 1000 steps with 2000 atoms Performance: 2.543 ns/day, 9.438 hours/ns, 29.431 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.562 | 33.562 | 33.562 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1048 | 0.1048 | 0.1048 | 0.0 | 0.31 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.28179 | 0.28179 | 0.28179 | 0.0 | 0.83 Other | | 0.02898 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4421 ave 4421 max 4421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133977 ave 133977 max 133977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133977 Ave neighs/atom = 66.9885 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.108492301045, Press = 3.17147481576902 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8056.995 -8056.995 -8128.8361 -8128.8361 278.03254 278.03254 23949.846 23949.846 -603.07539 -603.07539 32000 -8061.8153 -8061.8153 -8131.2659 -8131.2659 268.78103 268.78103 23935.912 23935.912 133.726 133.726 Loop time of 21.2286 on 1 procs for 1000 steps with 2000 atoms Performance: 4.070 ns/day, 5.897 hours/ns, 47.106 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.928 | 20.928 | 20.928 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052748 | 0.052748 | 0.052748 | 0.0 | 0.25 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.18998 | 0.18998 | 0.18998 | 0.0 | 0.89 Other | | 0.05797 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4427 ave 4427 max 4427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133715 ave 133715 max 133715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133715 Ave neighs/atom = 66.8575 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.018877510634, Press = 1.52304287085844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8061.8153 -8061.8153 -8131.2659 -8131.2659 268.78103 268.78103 23935.912 23935.912 133.726 133.726 33000 -8057.9853 -8057.9853 -8127.637 -8127.637 269.55929 269.55929 23920.41 23920.41 1608.9325 1608.9325 Loop time of 33.5063 on 1 procs for 1000 steps with 2000 atoms Performance: 2.579 ns/day, 9.307 hours/ns, 29.845 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.053 | 33.053 | 33.053 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077156 | 0.077156 | 0.077156 | 0.0 | 0.23 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.34718 | 0.34718 | 0.34718 | 0.0 | 1.04 Other | | 0.02892 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4466 ave 4466 max 4466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133866 ave 133866 max 133866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133866 Ave neighs/atom = 66.933 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.005456525491, Press = 1.7226279758391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8057.9853 -8057.9853 -8127.637 -8127.637 269.55929 269.55929 23920.41 23920.41 1608.9325 1608.9325 34000 -8061.3644 -8061.3644 -8130.7803 -8130.7803 268.64656 268.64656 23925.027 23925.027 1315.1171 1315.1171 Loop time of 25.7133 on 1 procs for 1000 steps with 2000 atoms Performance: 3.360 ns/day, 7.143 hours/ns, 38.890 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.415 | 25.415 | 25.415 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040258 | 0.040258 | 0.040258 | 0.0 | 0.16 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.24207 | 0.24207 | 0.24207 | 0.0 | 0.94 Other | | 0.01624 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133919 ave 133919 max 133919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133919 Ave neighs/atom = 66.9595 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.926968973887, Press = 3.27232020801454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8061.3644 -8061.3644 -8130.7803 -8130.7803 268.64656 268.64656 23925.027 23925.027 1315.1171 1315.1171 35000 -8060.0587 -8060.0587 -8130.5594 -8130.5594 272.84503 272.84503 23981.966 23981.966 -3770.681 -3770.681 Loop time of 24.7812 on 1 procs for 1000 steps with 2000 atoms Performance: 3.487 ns/day, 6.884 hours/ns, 40.353 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.493 | 24.493 | 24.493 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066467 | 0.066467 | 0.066467 | 0.0 | 0.27 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.18057 | 0.18057 | 0.18057 | 0.0 | 0.73 Other | | 0.041 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4474 ave 4474 max 4474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133977 ave 133977 max 133977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133977 Ave neighs/atom = 66.9885 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.940352569, Press = 3.96056528401822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8060.0587 -8060.0587 -8130.5594 -8130.5594 272.84503 272.84503 23981.966 23981.966 -3770.681 -3770.681 36000 -8058.8513 -8058.8513 -8128.7445 -8128.7445 270.49406 270.49406 23960.411 23960.411 -1772.3372 -1772.3372 Loop time of 33.8463 on 1 procs for 1000 steps with 2000 atoms Performance: 2.553 ns/day, 9.402 hours/ns, 29.545 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.425 | 33.425 | 33.425 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080457 | 0.080457 | 0.080457 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29399 | 0.29399 | 0.29399 | 0.0 | 0.87 Other | | 0.04678 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4401 ave 4401 max 4401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133675 ave 133675 max 133675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133675 Ave neighs/atom = 66.8375 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.878304720258, Press = 0.104168440793187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8058.8513 -8058.8513 -8128.7445 -8128.7445 270.49406 270.49406 23960.411 23960.411 -1772.3372 -1772.3372 37000 -8057.3502 -8057.3502 -8128.0437 -8128.0437 273.59129 273.59129 23920.326 23920.326 1823.6336 1823.6336 Loop time of 26.1026 on 1 procs for 1000 steps with 2000 atoms Performance: 3.310 ns/day, 7.251 hours/ns, 38.310 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.72 | 25.72 | 25.72 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092498 | 0.092498 | 0.092498 | 0.0 | 0.35 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.26122 | 0.26122 | 0.26122 | 0.0 | 1.00 Other | | 0.0289 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4453 ave 4453 max 4453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133747 ave 133747 max 133747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133747 Ave neighs/atom = 66.8735 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.868403912244, Press = 0.339206799889686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8057.3502 -8057.3502 -8128.0437 -8128.0437 273.59129 273.59129 23920.326 23920.326 1823.6336 1823.6336 38000 -8058.8067 -8058.8067 -8129.3329 -8129.3329 272.94386 272.94386 23921.36 23921.36 1779.4067 1779.4067 Loop time of 23.9967 on 1 procs for 1000 steps with 2000 atoms Performance: 3.601 ns/day, 6.666 hours/ns, 41.672 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.688 | 23.688 | 23.688 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089399 | 0.089399 | 0.089399 | 0.0 | 0.37 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.20361 | 0.20361 | 0.20361 | 0.0 | 0.85 Other | | 0.0161 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133951 ave 133951 max 133951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133951 Ave neighs/atom = 66.9755 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.86833945606, Press = 1.46640407792691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8058.8067 -8058.8067 -8129.3329 -8129.3329 272.94386 272.94386 23921.36 23921.36 1779.4067 1779.4067 39000 -8053.5158 -8053.5158 -8126.2965 -8126.2965 281.66906 281.66906 23931.339 23931.339 1081.0779 1081.0779 Loop time of 25.9969 on 1 procs for 1000 steps with 2000 atoms Performance: 3.323 ns/day, 7.221 hours/ns, 38.466 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.66 | 25.66 | 25.66 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054925 | 0.054925 | 0.054925 | 0.0 | 0.21 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.25277 | 0.25277 | 0.25277 | 0.0 | 0.97 Other | | 0.02926 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4496 ave 4496 max 4496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133904 ave 133904 max 133904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133904 Ave neighs/atom = 66.952 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.930019914728, Press = 2.92764268239211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8053.5158 -8053.5158 -8126.2965 -8126.2965 281.66906 281.66906 23931.339 23931.339 1081.0779 1081.0779 40000 -8058.5074 -8058.5074 -8128.3322 -8128.3322 270.22904 270.22904 23966.984 23966.984 -2571.8919 -2571.8919 Loop time of 36.1518 on 1 procs for 1000 steps with 2000 atoms Performance: 2.390 ns/day, 10.042 hours/ns, 27.661 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.807 | 35.807 | 35.807 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079663 | 0.079663 | 0.079663 | 0.0 | 0.22 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.23002 | 0.23002 | 0.23002 | 0.0 | 0.64 Other | | 0.03475 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4456 ave 4456 max 4456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133789 ave 133789 max 133789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133789 Ave neighs/atom = 66.8945 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.988669085172, Press = 6.12263734535052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8058.5074 -8058.5074 -8128.3322 -8128.3322 270.22904 270.22904 23966.984 23966.984 -2571.8919 -2571.8919 41000 -8055.7482 -8055.7482 -8128.9058 -8128.9058 283.12769 283.12769 23975.312 23975.312 -2738.7291 -2738.7291 Loop time of 27.5099 on 1 procs for 1000 steps with 2000 atoms Performance: 3.141 ns/day, 7.642 hours/ns, 36.351 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.223 | 27.223 | 27.223 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05354 | 0.05354 | 0.05354 | 0.0 | 0.19 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19682 | 0.19682 | 0.19682 | 0.0 | 0.72 Other | | 0.03659 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4432 ave 4432 max 4432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133663 ave 133663 max 133663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133663 Ave neighs/atom = 66.8315 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.992151020804, Press = 0.692799099456068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8055.7482 -8055.7482 -8128.9058 -8128.9058 283.12769 283.12769 23975.312 23975.312 -2738.7291 -2738.7291 42000 -8059.0803 -8059.0803 -8128.1265 -8128.1265 267.21598 267.21598 23927.488 23927.488 1139.2109 1139.2109 Loop time of 22.4992 on 1 procs for 1000 steps with 2000 atoms Performance: 3.840 ns/day, 6.250 hours/ns, 44.446 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.286 | 22.286 | 22.286 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039418 | 0.039418 | 0.039418 | 0.0 | 0.18 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15716 | 0.15716 | 0.15716 | 0.0 | 0.70 Other | | 0.01607 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4410 ave 4410 max 4410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133711 ave 133711 max 133711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133711 Ave neighs/atom = 66.8555 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.012183283153, Press = 0.382509384244993 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8059.0803 -8059.0803 -8128.1265 -8128.1265 267.21598 267.21598 23927.488 23927.488 1139.2109 1139.2109 43000 -8055.2453 -8055.2453 -8126.2836 -8126.2836 274.92556 274.92556 23928.781 23928.781 1360.107 1360.107 Loop time of 24.0678 on 1 procs for 1000 steps with 2000 atoms Performance: 3.590 ns/day, 6.686 hours/ns, 41.549 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.817 | 23.817 | 23.817 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054099 | 0.054099 | 0.054099 | 0.0 | 0.22 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.18136 | 0.18136 | 0.18136 | 0.0 | 0.75 Other | | 0.01572 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4459 ave 4459 max 4459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133861 ave 133861 max 133861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133861 Ave neighs/atom = 66.9305 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.082692093595, Press = 1.93691532990139 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8055.2453 -8055.2453 -8126.2836 -8126.2836 274.92556 274.92556 23928.781 23928.781 1360.107 1360.107 44000 -8059.16 -8059.16 -8128.364 -8128.364 267.82683 267.82683 23944.796 23944.796 -189.79206 -189.79206 Loop time of 24.5244 on 1 procs for 1000 steps with 2000 atoms Performance: 3.523 ns/day, 6.812 hours/ns, 40.776 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.277 | 24.277 | 24.277 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039469 | 0.039469 | 0.039469 | 0.0 | 0.16 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.19261 | 0.19261 | 0.19261 | 0.0 | 0.79 Other | | 0.0157 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4452 ave 4452 max 4452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133767 ave 133767 max 133767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133767 Ave neighs/atom = 66.8835 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.099821647643, Press = 1.98360870492586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8059.16 -8059.16 -8128.364 -8128.364 267.82683 267.82683 23944.796 23944.796 -189.79206 -189.79206 45000 -8057.0996 -8057.0996 -8129.8697 -8129.8697 281.62791 281.62791 23955.693 23955.693 -1577.6877 -1577.6877 Loop time of 31.7531 on 1 procs for 1000 steps with 2000 atoms Performance: 2.721 ns/day, 8.820 hours/ns, 31.493 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.402 | 31.402 | 31.402 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097461 | 0.097461 | 0.097461 | 0.0 | 0.31 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.21931 | 0.21931 | 0.21931 | 0.0 | 0.69 Other | | 0.03385 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4471 ave 4471 max 4471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133804 ave 133804 max 133804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133804 Ave neighs/atom = 66.902 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.128601995209, Press = 1.19608426623047 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8057.0996 -8057.0996 -8129.8697 -8129.8697 281.62791 281.62791 23955.693 23955.693 -1577.6877 -1577.6877 46000 -8059.3403 -8059.3403 -8129.9657 -8129.9657 273.32734 273.32734 23931.153 23931.153 792.62136 792.62136 Loop time of 24.4064 on 1 procs for 1000 steps with 2000 atoms Performance: 3.540 ns/day, 6.780 hours/ns, 40.973 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.088 | 24.088 | 24.088 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066015 | 0.066015 | 0.066015 | 0.0 | 0.27 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.224 | 0.224 | 0.224 | 0.0 | 0.92 Other | | 0.02877 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4411 ave 4411 max 4411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133775 ave 133775 max 133775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133775 Ave neighs/atom = 66.8875 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.109526721469, Press = 1.73723265803125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8059.3403 -8059.3403 -8129.9657 -8129.9657 273.32734 273.32734 23931.153 23931.153 792.62136 792.62136 47000 -8057.566 -8057.566 -8129.6315 -8129.6315 278.90091 278.90091 23956.227 23956.227 -1407.8057 -1407.8057 Loop time of 22.5687 on 1 procs for 1000 steps with 2000 atoms Performance: 3.828 ns/day, 6.269 hours/ns, 44.309 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.321 | 22.321 | 22.321 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040443 | 0.040443 | 0.040443 | 0.0 | 0.18 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.1917 | 0.1917 | 0.1917 | 0.0 | 0.85 Other | | 0.01567 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4443 ave 4443 max 4443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133880 ave 133880 max 133880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133880 Ave neighs/atom = 66.94 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.157350522309, Press = 1.97075900902791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8057.566 -8057.566 -8129.6315 -8129.6315 278.90091 278.90091 23956.227 23956.227 -1407.8057 -1407.8057 48000 -8056.6874 -8056.6874 -8127.9281 -8127.9281 275.70902 275.70902 23967.519 23967.519 -2320.0309 -2320.0309 Loop time of 23.9158 on 1 procs for 1000 steps with 2000 atoms Performance: 3.613 ns/day, 6.643 hours/ns, 41.813 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.65 | 23.65 | 23.65 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046025 | 0.046025 | 0.046025 | 0.0 | 0.19 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.20378 | 0.20378 | 0.20378 | 0.0 | 0.85 Other | | 0.01563 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4383 ave 4383 max 4383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133768 ave 133768 max 133768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133768 Ave neighs/atom = 66.884 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.161250896234, Press = 0.295117104184774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8056.6874 -8056.6874 -8127.9281 -8127.9281 275.70902 275.70902 23967.519 23967.519 -2320.0309 -2320.0309 49000 -8058.6295 -8058.6295 -8130.4979 -8130.4979 278.13814 278.13814 23909.819 23909.819 2620.6269 2620.6269 Loop time of 26.1098 on 1 procs for 1000 steps with 2000 atoms Performance: 3.309 ns/day, 7.253 hours/ns, 38.300 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.809 | 25.809 | 25.809 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041572 | 0.041572 | 0.041572 | 0.0 | 0.16 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24289 | 0.24289 | 0.24289 | 0.0 | 0.93 Other | | 0.01605 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4453 ave 4453 max 4453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133636 ave 133636 max 133636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133636 Ave neighs/atom = 66.818 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.155759845262, Press = 0.979872559248876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8058.6295 -8058.6295 -8130.4979 -8130.4979 278.13814 278.13814 23909.819 23909.819 2620.6269 2620.6269 50000 -8060.7868 -8060.7868 -8128.2192 -8128.2192 260.97035 260.97035 23918.534 23918.534 1610.1381 1610.1381 Loop time of 24.7256 on 1 procs for 1000 steps with 2000 atoms Performance: 3.494 ns/day, 6.868 hours/ns, 40.444 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.346 | 24.346 | 24.346 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097005 | 0.097005 | 0.097005 | 0.0 | 0.39 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.2411 | 0.2411 | 0.2411 | 0.0 | 0.98 Other | | 0.04186 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4437 ave 4437 max 4437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133994 ave 133994 max 133994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133994 Ave neighs/atom = 66.997 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.149228555552, Press = 3.04692190003927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8060.7868 -8060.7868 -8128.2192 -8128.2192 260.97035 260.97035 23918.534 23918.534 1610.1381 1610.1381 51000 -8057.0718 -8057.0718 -8128.8018 -8128.8018 277.60226 277.60226 23966.709 23966.709 -2542.2132 -2542.2132 Loop time of 26.189 on 1 procs for 1000 steps with 2000 atoms Performance: 3.299 ns/day, 7.275 hours/ns, 38.184 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.907 | 25.907 | 25.907 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083087 | 0.083087 | 0.083087 | 0.0 | 0.32 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15503 | 0.15503 | 0.15503 | 0.0 | 0.59 Other | | 0.04384 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4455 ave 4455 max 4455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133912 ave 133912 max 133912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133912 Ave neighs/atom = 66.956 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.145540845319, Press = 1.49509349389032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8057.0718 -8057.0718 -8128.8018 -8128.8018 277.60226 277.60226 23966.709 23966.709 -2542.2132 -2542.2132 52000 -8060.8473 -8060.8473 -8130.614 -8130.614 270.00405 270.00405 23939.619 23939.619 -34.796473 -34.796473 Loop time of 24.1994 on 1 procs for 1000 steps with 2000 atoms Performance: 3.570 ns/day, 6.722 hours/ns, 41.323 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.956 | 23.956 | 23.956 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039442 | 0.039442 | 0.039442 | 0.0 | 0.16 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.16974 | 0.16974 | 0.16974 | 0.0 | 0.70 Other | | 0.03378 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4376 ave 4376 max 4376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133747 ave 133747 max 133747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133747 Ave neighs/atom = 66.8735 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.091124996366, Press = 0.931239298953195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8060.8473 -8060.8473 -8130.614 -8130.614 270.00405 270.00405 23939.619 23939.619 -34.796473 -34.796473 53000 -8057.398 -8057.398 -8128.7098 -8128.7098 275.98376 275.98376 23910.801 23910.801 2503.4092 2503.4092 Loop time of 24.1196 on 1 procs for 1000 steps with 2000 atoms Performance: 3.582 ns/day, 6.700 hours/ns, 41.460 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.84 | 23.84 | 23.84 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048612 | 0.048612 | 0.048612 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.19316 | 0.19316 | 0.19316 | 0.0 | 0.80 Other | | 0.03756 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4462 ave 4462 max 4462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133905 ave 133905 max 133905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133905 Ave neighs/atom = 66.9525 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.092300756112, Press = 1.68394438011842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8057.398 -8057.398 -8128.7098 -8128.7098 275.98376 275.98376 23910.801 23910.801 2503.4092 2503.4092 54000 -8055.0956 -8055.0956 -8127.922 -8127.922 281.84552 281.84552 23936.224 23936.224 399.18127 399.18127 Loop time of 23.8743 on 1 procs for 1000 steps with 2000 atoms Performance: 3.619 ns/day, 6.632 hours/ns, 41.886 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.578 | 23.578 | 23.578 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066123 | 0.066123 | 0.066123 | 0.0 | 0.28 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.21362 | 0.21362 | 0.21362 | 0.0 | 0.89 Other | | 0.01606 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4411 ave 4411 max 4411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133929 ave 133929 max 133929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133929 Ave neighs/atom = 66.9645 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.101561893841, Press = 2.54129742086578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8055.0956 -8055.0956 -8127.922 -8127.922 281.84552 281.84552 23936.224 23936.224 399.18127 399.18127 55000 -8058.9655 -8058.9655 -8129.2538 -8129.2538 272.02295 272.02295 23948.297 23948.297 -836.58205 -836.58205 Loop time of 28.3333 on 1 procs for 1000 steps with 2000 atoms Performance: 3.049 ns/day, 7.870 hours/ns, 35.294 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.022 | 28.022 | 28.022 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04127 | 0.04127 | 0.04127 | 0.0 | 0.15 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.25458 | 0.25458 | 0.25458 | 0.0 | 0.90 Other | | 0.01576 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4448 ave 4448 max 4448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133790 ave 133790 max 133790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133790 Ave neighs/atom = 66.895 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.157662503664, Press = 0.949807334775938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8058.9655 -8058.9655 -8129.2538 -8129.2538 272.02295 272.02295 23948.297 23948.297 -836.58205 -836.58205 56000 -8059.0577 -8059.0577 -8129.8309 -8129.8309 273.89929 273.89929 23915.662 23915.662 2175.7954 2175.7954 Loop time of 22.617 on 1 procs for 1000 steps with 2000 atoms Performance: 3.820 ns/day, 6.282 hours/ns, 44.215 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.373 | 22.373 | 22.373 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059118 | 0.059118 | 0.059118 | 0.0 | 0.26 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.1693 | 0.1693 | 0.1693 | 0.0 | 0.75 Other | | 0.01558 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4442 ave 4442 max 4442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133834 ave 133834 max 133834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133834 Ave neighs/atom = 66.917 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.185232958168, Press = 0.975995954233175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8059.0577 -8059.0577 -8129.8309 -8129.8309 273.89929 273.89929 23915.662 23915.662 2175.7954 2175.7954 57000 -8056.5071 -8056.5071 -8127.4217 -8127.4217 274.44678 274.44678 23939.376 23939.376 -263.62857 -263.62857 Loop time of 22.904 on 1 procs for 1000 steps with 2000 atoms Performance: 3.772 ns/day, 6.362 hours/ns, 43.661 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.573 | 22.573 | 22.573 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072591 | 0.072591 | 0.072591 | 0.0 | 0.32 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.00 Modify | 0.21648 | 0.21648 | 0.21648 | 0.0 | 0.95 Other | | 0.04222 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4469 ave 4469 max 4469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133980 ave 133980 max 133980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133980 Ave neighs/atom = 66.99 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.231825983419, Press = 1.27382925230385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8056.5071 -8056.5071 -8127.4217 -8127.4217 274.44678 274.44678 23939.376 23939.376 -263.62857 -263.62857 58000 -8056.9918 -8056.9918 -8127.7712 -8127.7712 273.92366 273.92366 23946.914 23946.914 -621.75902 -621.75902 Loop time of 24.4589 on 1 procs for 1000 steps with 2000 atoms Performance: 3.532 ns/day, 6.794 hours/ns, 40.885 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.123 | 24.123 | 24.123 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074362 | 0.074362 | 0.074362 | 0.0 | 0.30 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.24517 | 0.24517 | 0.24517 | 0.0 | 1.00 Other | | 0.01605 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4439 ave 4439 max 4439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133832 ave 133832 max 133832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133832 Ave neighs/atom = 66.916 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.244616387121, Press = 2.37320304044168 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8056.9918 -8056.9918 -8127.7712 -8127.7712 273.92366 273.92366 23946.914 23946.914 -621.75902 -621.75902 59000 -8061.6239 -8061.6239 -8130.135 -8130.135 265.14526 265.14526 23986.554 23986.554 -4136.5825 -4136.5825 Loop time of 28.8099 on 1 procs for 1000 steps with 2000 atoms Performance: 2.999 ns/day, 8.003 hours/ns, 34.710 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.452 | 28.452 | 28.452 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072073 | 0.072073 | 0.072073 | 0.0 | 0.25 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.25429 | 0.25429 | 0.25429 | 0.0 | 0.88 Other | | 0.03136 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4475 ave 4475 max 4475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133756 ave 133756 max 133756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133756 Ave neighs/atom = 66.878 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.235160566196, Press = 1.07800215978485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8061.6239 -8061.6239 -8130.135 -8130.135 265.14526 265.14526 23986.554 23986.554 -4136.5825 -4136.5825 60000 -8057.076 -8057.076 -8129.3128 -8129.3128 279.5641 279.5641 23946.665 23946.665 -521.57895 -521.57895 Loop time of 25.0242 on 1 procs for 1000 steps with 2000 atoms Performance: 3.453 ns/day, 6.951 hours/ns, 39.961 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.701 | 24.701 | 24.701 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066055 | 0.066055 | 0.066055 | 0.0 | 0.26 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.2151 | 0.2151 | 0.2151 | 0.0 | 0.86 Other | | 0.04165 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4396 ave 4396 max 4396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133684 ave 133684 max 133684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133684 Ave neighs/atom = 66.842 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.198938497788, Press = -0.475768388592998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8057.076 -8057.076 -8129.3128 -8129.3128 279.5641 279.5641 23946.665 23946.665 -521.57895 -521.57895 61000 -8057.6008 -8057.6008 -8128.1582 -8128.1582 273.06439 273.06439 23918.4 23918.4 1767.3146 1767.3146 Loop time of 29.8556 on 1 procs for 1000 steps with 2000 atoms Performance: 2.894 ns/day, 8.293 hours/ns, 33.495 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.374 | 29.374 | 29.374 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092116 | 0.092116 | 0.092116 | 0.0 | 0.31 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35462 | 0.35462 | 0.35462 | 0.0 | 1.19 Other | | 0.0352 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4405 ave 4405 max 4405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133797 ave 133797 max 133797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133797 Ave neighs/atom = 66.8985 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.194561929611, Press = 0.850124228581208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8057.6008 -8057.6008 -8128.1582 -8128.1582 273.06439 273.06439 23918.4 23918.4 1767.3146 1767.3146 62000 -8059.3342 -8059.3342 -8126.9105 -8126.9105 261.52738 261.52738 23941.239 23941.239 -322.98078 -322.98078 Loop time of 23.5907 on 1 procs for 1000 steps with 2000 atoms Performance: 3.662 ns/day, 6.553 hours/ns, 42.390 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.328 | 23.328 | 23.328 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05309 | 0.05309 | 0.05309 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.18068 | 0.18068 | 0.18068 | 0.0 | 0.77 Other | | 0.02888 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4451 ave 4451 max 4451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133800 ave 133800 max 133800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133800 Ave neighs/atom = 66.9 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.243972949266, Press = 1.46125744890579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8059.3342 -8059.3342 -8126.9105 -8126.9105 261.52738 261.52738 23941.239 23941.239 -322.98078 -322.98078 63000 -8057.4429 -8057.4429 -8130.0297 -8130.0297 280.91859 280.91859 23952.551 23952.551 -927.14361 -927.14361 Loop time of 24.7634 on 1 procs for 1000 steps with 2000 atoms Performance: 3.489 ns/day, 6.879 hours/ns, 40.382 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.428 | 24.428 | 24.428 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079507 | 0.079507 | 0.079507 | 0.0 | 0.32 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.23986 | 0.23986 | 0.23986 | 0.0 | 0.97 Other | | 0.01601 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4431 ave 4431 max 4431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133662 ave 133662 max 133662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133662 Ave neighs/atom = 66.831 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.266177153427, Press = 0.836318610499278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8057.4429 -8057.4429 -8130.0297 -8130.0297 280.91859 280.91859 23952.551 23952.551 -927.14361 -927.14361 64000 -8060.3493 -8060.3493 -8130.7489 -8130.7489 272.45372 272.45372 23925.149 23925.149 984.37233 984.37233 Loop time of 24.7073 on 1 procs for 1000 steps with 2000 atoms Performance: 3.497 ns/day, 6.863 hours/ns, 40.474 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.342 | 24.342 | 24.342 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056239 | 0.056239 | 0.056239 | 0.0 | 0.23 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.29335 | 0.29335 | 0.29335 | 0.0 | 1.19 Other | | 0.01551 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4418 ave 4418 max 4418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133756 ave 133756 max 133756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133756 Ave neighs/atom = 66.878 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.277103831163, Press = -0.946495996583741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8060.3493 -8060.3493 -8130.7489 -8130.7489 272.45372 272.45372 23925.149 23925.149 984.37233 984.37233 65000 -8056.6476 -8056.6476 -8127.4453 -8127.4453 273.99431 273.99431 23908.737 23908.737 2869.9378 2869.9378 Loop time of 24.1805 on 1 procs for 1000 steps with 2000 atoms Performance: 3.573 ns/day, 6.717 hours/ns, 41.356 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.943 | 23.943 | 23.943 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04046 | 0.04046 | 0.04046 | 0.0 | 0.17 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.17818 | 0.17818 | 0.17818 | 0.0 | 0.74 Other | | 0.01838 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4450 ave 4450 max 4450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133891 ave 133891 max 133891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133891 Ave neighs/atom = 66.9455 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.285047687692, Press = 0.989701386913151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8056.6476 -8056.6476 -8127.4453 -8127.4453 273.99431 273.99431 23908.737 23908.737 2869.9378 2869.9378 66000 -8059.3511 -8059.3511 -8130.0537 -8130.0537 273.62637 273.62637 23936.316 23936.316 346.81565 346.81565 Loop time of 24.0691 on 1 procs for 1000 steps with 2000 atoms Performance: 3.590 ns/day, 6.686 hours/ns, 41.547 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.742 | 23.742 | 23.742 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10108 | 0.10108 | 0.10108 | 0.0 | 0.42 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.19681 | 0.19681 | 0.19681 | 0.0 | 0.82 Other | | 0.0291 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4508 ave 4508 max 4508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133862 ave 133862 max 133862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133862 Ave neighs/atom = 66.931 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.269701830728, Press = 1.39536086999377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8059.3511 -8059.3511 -8130.0537 -8130.0537 273.62637 273.62637 23936.316 23936.316 346.81565 346.81565 67000 -8056.5036 -8056.5036 -8129.8858 -8129.8858 283.9968 283.9968 23951.768 23951.768 -892.50496 -892.50496 Loop time of 28.2562 on 1 procs for 1000 steps with 2000 atoms Performance: 3.058 ns/day, 7.849 hours/ns, 35.390 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.919 | 27.919 | 27.919 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065638 | 0.065638 | 0.065638 | 0.0 | 0.23 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.25551 | 0.25551 | 0.25551 | 0.0 | 0.90 Other | | 0.01612 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4431 ave 4431 max 4431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133826 ave 133826 max 133826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133826 Ave neighs/atom = 66.913 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.270474948884, Press = 0.843002465294603 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8056.5036 -8056.5036 -8129.8858 -8129.8858 283.9968 283.9968 23951.768 23951.768 -892.50496 -892.50496 68000 -8062.6961 -8062.6961 -8131.0989 -8131.0989 264.72593 264.72593 23932.995 23932.995 474.69056 474.69056 Loop time of 20.8311 on 1 procs for 1000 steps with 2000 atoms Performance: 4.148 ns/day, 5.786 hours/ns, 48.005 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.559 | 20.559 | 20.559 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066125 | 0.066125 | 0.066125 | 0.0 | 0.32 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.00 Modify | 0.17622 | 0.17622 | 0.17622 | 0.0 | 0.85 Other | | 0.02971 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4426 ave 4426 max 4426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133796 ave 133796 max 133796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133796 Ave neighs/atom = 66.898 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 23939.6122576864 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0