# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.1465589627623562*${_u_distance} variable latticeconst_converted equal 3.1465589627623562*1 lattice bcc ${latticeconst_converted} lattice bcc 3.14655896276236 Lattice spacing in x,y,z = 3.1465590 3.1465590 3.1465590 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (31.465590 31.465590 31.465590) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 95.94*${_u_mass} variable mass_converted equal 95.94*1 kim_interactions Mo #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_WangOhLee_2020_CuMo__MO_486450342170_000 pair_coeff * * Mo #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 95.94 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 31153.5557782513 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31153.5557782513/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31153.5557782513/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 31153.5557782513/(1*1*${_u_distance}) variable V0_metal equal 31153.5557782513/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 31153.5557782513*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 31153.5557782513 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 253.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13554.588 -13554.588 -13620 -13620 253.15 253.15 31153.556 31153.556 2242.6878 2242.6878 1000 -13487.912 -13487.912 -13559.462 -13559.462 276.90785 276.90785 31307.472 31307.472 -2232.9967 -2232.9967 Loop time of 28.8727 on 1 procs for 1000 steps with 2000 atoms Performance: 2.992 ns/day, 8.020 hours/ns, 34.635 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.693 | 28.693 | 28.693 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044728 | 0.044728 | 0.044728 | 0.0 | 0.15 Output | 4.69e-05 | 4.69e-05 | 4.69e-05 | 0.0 | 0.00 Modify | 0.11406 | 0.11406 | 0.11406 | 0.0 | 0.40 Other | | 0.02098 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000.0 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64.000000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13487.912 -13487.912 -13559.462 -13559.462 276.90785 276.90785 31307.472 31307.472 -2232.9967 -2232.9967 2000 -13486.418 -13486.418 -13552.492 -13552.492 255.71259 255.71259 31262.84 31262.84 2714.9459 2714.9459 Loop time of 31.3965 on 1 procs for 1000 steps with 2000 atoms Performance: 2.752 ns/day, 8.721 hours/ns, 31.851 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.252 | 31.252 | 31.252 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027121 | 0.027121 | 0.027121 | 0.0 | 0.09 Output | 4.86e-05 | 4.86e-05 | 4.86e-05 | 0.0 | 0.00 Modify | 0.10636 | 0.10636 | 0.10636 | 0.0 | 0.34 Other | | 0.01122 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132844.0 ave 132844 max 132844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132844 Ave neighs/atom = 66.422000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13486.418 -13486.418 -13552.492 -13552.492 255.71259 255.71259 31262.84 31262.84 2714.9459 2714.9459 3000 -13489.388 -13489.388 -13552.929 -13552.929 245.91158 245.91158 31300.257 31300.257 -841.91984 -841.91984 Loop time of 33.7583 on 1 procs for 1000 steps with 2000 atoms Performance: 2.559 ns/day, 9.377 hours/ns, 29.622 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.59 | 33.59 | 33.59 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026456 | 0.026456 | 0.026456 | 0.0 | 0.08 Output | 6e-05 | 6e-05 | 6e-05 | 0.0 | 0.00 Modify | 0.12978 | 0.12978 | 0.12978 | 0.0 | 0.38 Other | | 0.01158 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133906.0 ave 133906 max 133906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133906 Ave neighs/atom = 66.953000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13489.388 -13489.388 -13552.929 -13552.929 245.91158 245.91158 31300.257 31300.257 -841.91984 -841.91984 4000 -13486.127 -13486.127 -13549.652 -13549.652 245.84743 245.84743 31286.817 31286.817 563.07527 563.07527 Loop time of 30.1423 on 1 procs for 1000 steps with 2000 atoms Performance: 2.866 ns/day, 8.373 hours/ns, 33.176 timesteps/s 87.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30 | 30 | 30 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026355 | 0.026355 | 0.026355 | 0.0 | 0.09 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.10524 | 0.10524 | 0.10524 | 0.0 | 0.35 Other | | 0.01107 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133502.0 ave 133502 max 133502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133502 Ave neighs/atom = 66.751000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13486.127 -13486.127 -13549.652 -13549.652 245.84743 245.84743 31286.817 31286.817 563.07527 563.07527 5000 -13489.733 -13489.733 -13553.293 -13553.293 245.9818 245.9818 31281.489 31281.489 538.43011 538.43011 Loop time of 30.4273 on 1 procs for 1000 steps with 2000 atoms Performance: 2.840 ns/day, 8.452 hours/ns, 32.865 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.284 | 30.284 | 30.284 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026371 | 0.026371 | 0.026371 | 0.0 | 0.09 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.10623 | 0.10623 | 0.10623 | 0.0 | 0.35 Other | | 0.01113 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134202.0 ave 134202 max 134202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134202 Ave neighs/atom = 67.101000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 251.23402892339, Press = 23.8559807922091 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13489.733 -13489.733 -13553.293 -13553.293 245.9818 245.9818 31281.489 31281.489 538.43011 538.43011 6000 -13486.24 -13486.24 -13553.454 -13553.454 260.12486 260.12486 31322.046 31322.046 -2662.1466 -2662.1466 Loop time of 33.1765 on 1 procs for 1000 steps with 2000 atoms Performance: 2.604 ns/day, 9.216 hours/ns, 30.142 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.029 | 33.029 | 33.029 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046398 | 0.046398 | 0.046398 | 0.0 | 0.14 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.090181 | 0.090181 | 0.090181 | 0.0 | 0.27 Other | | 0.01135 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134214.0 ave 134214 max 134214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134214 Ave neighs/atom = 67.107000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.726259070747, Press = -89.1942890956119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13486.24 -13486.24 -13553.454 -13553.454 260.12486 260.12486 31322.046 31322.046 -2662.1466 -2662.1466 7000 -13492.806 -13492.806 -13555.355 -13555.355 242.07306 242.07306 31248.65 31248.65 3088.9059 3088.9059 Loop time of 31.0609 on 1 procs for 1000 steps with 2000 atoms Performance: 2.782 ns/day, 8.628 hours/ns, 32.195 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.933 | 30.933 | 30.933 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026511 | 0.026511 | 0.026511 | 0.0 | 0.09 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.090215 | 0.090215 | 0.090215 | 0.0 | 0.29 Other | | 0.01109 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133238.0 ave 133238 max 133238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133238 Ave neighs/atom = 66.619000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.052499852451, Press = -7.7275310894113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13492.806 -13492.806 -13555.355 -13555.355 242.07306 242.07306 31248.65 31248.65 3088.9059 3088.9059 8000 -13487.625 -13487.625 -13552.971 -13552.971 252.89753 252.89753 31305.342 31305.342 -1153.8074 -1153.8074 Loop time of 31.2083 on 1 procs for 1000 steps with 2000 atoms Performance: 2.768 ns/day, 8.669 hours/ns, 32.043 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.055 | 31.055 | 31.055 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046491 | 0.046491 | 0.046491 | 0.0 | 0.15 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.095191 | 0.095191 | 0.095191 | 0.0 | 0.31 Other | | 0.01126 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134152.0 ave 134152 max 134152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134152 Ave neighs/atom = 67.076000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 251.949107141433, Press = -11.065947141768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13487.625 -13487.625 -13552.971 -13552.971 252.89753 252.89753 31305.342 31305.342 -1153.8074 -1153.8074 9000 -13491.567 -13491.567 -13556.229 -13556.229 250.24761 250.24761 31277.4 31277.4 699.82143 699.82143 Loop time of 32.604 on 1 procs for 1000 steps with 2000 atoms Performance: 2.650 ns/day, 9.057 hours/ns, 30.671 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.475 | 32.475 | 32.475 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026661 | 0.026661 | 0.026661 | 0.0 | 0.08 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.091018 | 0.091018 | 0.091018 | 0.0 | 0.28 Other | | 0.01113 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133586.0 ave 133586 max 133586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133586 Ave neighs/atom = 66.793000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 251.875462659236, Press = -11.8915771951455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13491.567 -13491.567 -13556.229 -13556.229 250.24761 250.24761 31277.4 31277.4 699.82143 699.82143 10000 -13487.41 -13487.41 -13552.646 -13552.646 252.47279 252.47279 31301.13 31301.13 -795.21631 -795.21631 Loop time of 30.7193 on 1 procs for 1000 steps with 2000 atoms Performance: 2.813 ns/day, 8.533 hours/ns, 32.553 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.505 | 30.505 | 30.505 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052406 | 0.052406 | 0.052406 | 0.0 | 0.17 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.15054 | 0.15054 | 0.15054 | 0.0 | 0.49 Other | | 0.01123 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133624.0 ave 133624 max 133624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133624 Ave neighs/atom = 66.812000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 251.76058971188, Press = -4.82575106304587 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13487.41 -13487.41 -13552.646 -13552.646 252.47279 252.47279 31301.13 31301.13 -795.21631 -795.21631 11000 -13488.363 -13488.363 -13552.669 -13552.669 248.87375 248.87375 31287.469 31287.469 191.06081 191.06081 Loop time of 30.8804 on 1 procs for 1000 steps with 2000 atoms Performance: 2.798 ns/day, 8.578 hours/ns, 32.383 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.727 | 30.727 | 30.727 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046509 | 0.046509 | 0.046509 | 0.0 | 0.15 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.095327 | 0.095327 | 0.095327 | 0.0 | 0.31 Other | | 0.01102 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133622.0 ave 133622 max 133622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133622 Ave neighs/atom = 66.811000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 251.93857380231, Press = -14.7415231698453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13488.363 -13488.363 -13552.669 -13552.669 248.87375 248.87375 31287.469 31287.469 191.06081 191.06081 12000 -13486.362 -13486.362 -13553.73 -13553.73 260.72117 260.72117 31265.747 31265.747 1928.9014 1928.9014 Loop time of 29.7023 on 1 procs for 1000 steps with 2000 atoms Performance: 2.909 ns/day, 8.251 hours/ns, 33.667 timesteps/s 88.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.554 | 29.554 | 29.554 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026732 | 0.026732 | 0.026732 | 0.0 | 0.09 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.090081 | 0.090081 | 0.090081 | 0.0 | 0.30 Other | | 0.03108 | | | 0.10 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134112.0 ave 134112 max 134112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134112 Ave neighs/atom = 67.056000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.359830276438, Press = 4.18869716999742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13486.362 -13486.362 -13553.73 -13553.73 260.72117 260.72117 31265.747 31265.747 1928.9014 1928.9014 13000 -13489.496 -13489.496 -13554.051 -13554.051 249.83631 249.83631 31301.974 31301.974 -1235.3224 -1235.3224 Loop time of 30.1324 on 1 procs for 1000 steps with 2000 atoms Performance: 2.867 ns/day, 8.370 hours/ns, 33.187 timesteps/s 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.979 | 29.979 | 29.979 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026445 | 0.026445 | 0.026445 | 0.0 | 0.09 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.1103 | 0.1103 | 0.1103 | 0.0 | 0.37 Other | | 0.01704 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134318.0 ave 134318 max 134318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134318 Ave neighs/atom = 67.159000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.54671607012, Press = -8.14387678156775 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13489.496 -13489.496 -13554.051 -13554.051 249.83631 249.83631 31301.974 31301.974 -1235.3224 -1235.3224 14000 -13488.337 -13488.337 -13555.59 -13555.59 260.27594 260.27594 31277.537 31277.537 796.27854 796.27854 Loop time of 32.3138 on 1 procs for 1000 steps with 2000 atoms Performance: 2.674 ns/day, 8.976 hours/ns, 30.947 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.166 | 32.166 | 32.166 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046591 | 0.046591 | 0.046591 | 0.0 | 0.14 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.090449 | 0.090449 | 0.090449 | 0.0 | 0.28 Other | | 0.01107 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133566.0 ave 133566 max 133566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133566 Ave neighs/atom = 66.783000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.652836931615, Press = -5.21436307417956 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13488.337 -13488.337 -13555.59 -13555.59 260.27594 260.27594 31277.537 31277.537 796.27854 796.27854 15000 -13486.514 -13486.514 -13552.067 -13552.067 253.69858 253.69858 31297.89 31297.89 -575.64267 -575.64267 Loop time of 28.8928 on 1 procs for 1000 steps with 2000 atoms Performance: 2.990 ns/day, 8.026 hours/ns, 34.611 timesteps/s 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.765 | 28.765 | 28.765 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026295 | 0.026295 | 0.026295 | 0.0 | 0.09 Output | 2.62e-05 | 2.62e-05 | 2.62e-05 | 0.0 | 0.00 Modify | 0.090005 | 0.090005 | 0.090005 | 0.0 | 0.31 Other | | 0.01115 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133746.0 ave 133746 max 133746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133746 Ave neighs/atom = 66.873000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.715149895481, Press = -3.72638968751773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13486.514 -13486.514 -13552.067 -13552.067 253.69858 253.69858 31297.89 31297.89 -575.64267 -575.64267 16000 -13487.219 -13487.219 -13554.148 -13554.148 259.02332 259.02332 31290.194 31290.194 -52.831479 -52.831479 Loop time of 29.6138 on 1 procs for 1000 steps with 2000 atoms Performance: 2.918 ns/day, 8.226 hours/ns, 33.768 timesteps/s 88.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.459 | 29.459 | 29.459 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027869 | 0.027869 | 0.027869 | 0.0 | 0.09 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.11601 | 0.11601 | 0.11601 | 0.0 | 0.39 Other | | 0.01129 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133848.0 ave 133848 max 133848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133848 Ave neighs/atom = 66.924000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.813451062, Press = -5.29382843651029 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13487.219 -13487.219 -13554.148 -13554.148 259.02332 259.02332 31290.194 31290.194 -52.831479 -52.831479 17000 -13489.338 -13489.338 -13555.156 -13555.156 254.71989 254.71989 31290.329 31290.329 -321.35963 -321.35963 Loop time of 31.0514 on 1 procs for 1000 steps with 2000 atoms Performance: 2.782 ns/day, 8.625 hours/ns, 32.205 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.903 | 30.903 | 30.903 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026593 | 0.026593 | 0.026593 | 0.0 | 0.09 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.11075 | 0.11075 | 0.11075 | 0.0 | 0.36 Other | | 0.01128 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133730.0 ave 133730 max 133730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133730 Ave neighs/atom = 66.865000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.016693715837, Press = -1.72796261566495 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13489.338 -13489.338 -13555.156 -13555.156 254.71989 254.71989 31290.329 31290.329 -321.35963 -321.35963 18000 -13485.253 -13485.253 -13551.729 -13551.729 257.27056 257.27056 31303.58 31303.58 -1067.6427 -1067.6427 Loop time of 28.7345 on 1 procs for 1000 steps with 2000 atoms Performance: 3.007 ns/day, 7.982 hours/ns, 34.801 timesteps/s 91.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.584 | 28.584 | 28.584 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046629 | 0.046629 | 0.046629 | 0.0 | 0.16 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.092392 | 0.092392 | 0.092392 | 0.0 | 0.32 Other | | 0.01106 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133644.0 ave 133644 max 133644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133644 Ave neighs/atom = 66.822000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.113852504465, Press = -6.60302624192772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13485.253 -13485.253 -13551.729 -13551.729 257.27056 257.27056 31303.58 31303.58 -1067.6427 -1067.6427 19000 -13488.293 -13488.293 -13552.734 -13552.734 249.39316 249.39316 31260.093 31260.093 2585.3545 2585.3545 Loop time of 28.6335 on 1 procs for 1000 steps with 2000 atoms Performance: 3.017 ns/day, 7.954 hours/ns, 34.924 timesteps/s 91.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.506 | 28.506 | 28.506 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02631 | 0.02631 | 0.02631 | 0.0 | 0.09 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.089671 | 0.089671 | 0.089671 | 0.0 | 0.31 Other | | 0.01115 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133796.0 ave 133796 max 133796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133796 Ave neighs/atom = 66.898000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.092066502571, Press = -0.979466854223266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13488.293 -13488.293 -13552.734 -13552.734 249.39316 249.39316 31260.093 31260.093 2585.3545 2585.3545 20000 -13490.378 -13490.378 -13553.902 -13553.902 245.8437 245.8437 31320.403 31320.403 -2650.7876 -2650.7876 Loop time of 28.5421 on 1 procs for 1000 steps with 2000 atoms Performance: 3.027 ns/day, 7.928 hours/ns, 35.036 timesteps/s 91.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.411 | 28.411 | 28.411 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026172 | 0.026172 | 0.026172 | 0.0 | 0.09 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.0933 | 0.0933 | 0.0933 | 0.0 | 0.33 Other | | 0.01116 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134076.0 ave 134076 max 134076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134076 Ave neighs/atom = 67.038000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.063597850972, Press = -4.17876831333241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13490.378 -13490.378 -13553.902 -13553.902 245.8437 245.8437 31320.403 31320.403 -2650.7876 -2650.7876 21000 -13488.363 -13488.363 -13552.851 -13552.851 249.57716 249.57716 31245.995 31245.995 3616.5586 3616.5586 Loop time of 30.4023 on 1 procs for 1000 steps with 2000 atoms Performance: 2.842 ns/day, 8.445 hours/ns, 32.892 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.275 | 30.275 | 30.275 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026211 | 0.026211 | 0.026211 | 0.0 | 0.09 Output | 5.69e-05 | 5.69e-05 | 5.69e-05 | 0.0 | 0.00 Modify | 0.090141 | 0.090141 | 0.090141 | 0.0 | 0.30 Other | | 0.0111 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133422.0 ave 133422 max 133422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133422 Ave neighs/atom = 66.711000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.869056255429, Press = -3.15277338290342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13488.363 -13488.363 -13552.851 -13552.851 249.57716 249.57716 31245.995 31245.995 3616.5586 3616.5586 22000 -13488.348 -13488.348 -13554.479 -13554.479 255.9317 255.9317 31311.914 31311.914 -1939.6595 -1939.6595 Loop time of 28.1489 on 1 procs for 1000 steps with 2000 atoms Performance: 3.069 ns/day, 7.819 hours/ns, 35.525 timesteps/s 92.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.021 | 28.021 | 28.021 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026312 | 0.026312 | 0.026312 | 0.0 | 0.09 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.090046 | 0.090046 | 0.090046 | 0.0 | 0.32 Other | | 0.01115 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134330.0 ave 134330 max 134330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134330 Ave neighs/atom = 67.165000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.845830705639, Press = -0.958886082242805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13488.348 -13488.348 -13554.479 -13554.479 255.9317 255.9317 31311.914 31311.914 -1939.6595 -1939.6595 23000 -13487.702 -13487.702 -13554.064 -13554.064 256.82597 256.82597 31288.953 31288.953 -17.560969 -17.560969 Loop time of 28.669 on 1 procs for 1000 steps with 2000 atoms Performance: 3.014 ns/day, 7.964 hours/ns, 34.881 timesteps/s 91.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.542 | 28.542 | 28.542 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02642 | 0.02642 | 0.02642 | 0.0 | 0.09 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.089677 | 0.089677 | 0.089677 | 0.0 | 0.31 Other | | 0.01121 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133574.0 ave 133574 max 133574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133574 Ave neighs/atom = 66.787000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.794019982582, Press = -3.92070783515938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13487.702 -13487.702 -13554.064 -13554.064 256.82597 256.82597 31288.953 31288.953 -17.560969 -17.560969 24000 -13489.619 -13489.619 -13552.554 -13552.554 243.56395 243.56395 31287.235 31287.235 163.43241 163.43241 Loop time of 29.3635 on 1 procs for 1000 steps with 2000 atoms Performance: 2.942 ns/day, 8.157 hours/ns, 34.056 timesteps/s 89.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.234 | 29.234 | 29.234 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026573 | 0.026573 | 0.026573 | 0.0 | 0.09 Output | 3.26e-05 | 3.26e-05 | 3.26e-05 | 0.0 | 0.00 Modify | 0.091841 | 0.091841 | 0.091841 | 0.0 | 0.31 Other | | 0.01108 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133566.0 ave 133566 max 133566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133566 Ave neighs/atom = 66.783000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.754974768443, Press = -1.51378993046711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13489.619 -13489.619 -13552.554 -13552.554 243.56395 243.56395 31287.235 31287.235 163.43241 163.43241 25000 -13487.887 -13487.887 -13554.523 -13554.523 257.88604 257.88604 31301.301 31301.301 -991.00311 -991.00311 Loop time of 29.1828 on 1 procs for 1000 steps with 2000 atoms Performance: 2.961 ns/day, 8.106 hours/ns, 34.267 timesteps/s 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.055 | 29.055 | 29.055 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026211 | 0.026211 | 0.026211 | 0.0 | 0.09 Output | 2.35e-05 | 2.35e-05 | 2.35e-05 | 0.0 | 0.00 Modify | 0.08992 | 0.08992 | 0.08992 | 0.0 | 0.31 Other | | 0.01117 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133868.0 ave 133868 max 133868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133868 Ave neighs/atom = 66.934000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.743246152061, Press = -3.30186178216875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13487.887 -13487.887 -13554.523 -13554.523 257.88604 257.88604 31301.301 31301.301 -991.00311 -991.00311 26000 -13487.165 -13487.165 -13553.396 -13553.396 256.32184 256.32184 31273.436 31273.436 1500.8595 1500.8595 Loop time of 30.4867 on 1 procs for 1000 steps with 2000 atoms Performance: 2.834 ns/day, 8.469 hours/ns, 32.801 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.358 | 30.358 | 30.358 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026593 | 0.026593 | 0.026593 | 0.0 | 0.09 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.090394 | 0.090394 | 0.090394 | 0.0 | 0.30 Other | | 0.01158 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133540.0 ave 133540 max 133540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133540 Ave neighs/atom = 66.770000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.790704993304, Press = -0.523341136482867 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13487.165 -13487.165 -13553.396 -13553.396 256.32184 256.32184 31273.436 31273.436 1500.8595 1500.8595 27000 -13484.806 -13484.806 -13550.049 -13550.049 252.49453 252.49453 31336.653 31336.653 -3467.8781 -3467.8781 Loop time of 28.638 on 1 procs for 1000 steps with 2000 atoms Performance: 3.017 ns/day, 7.955 hours/ns, 34.919 timesteps/s 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.51 | 28.51 | 28.51 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026365 | 0.026365 | 0.026365 | 0.0 | 0.09 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.090751 | 0.090751 | 0.090751 | 0.0 | 0.32 Other | | 0.01118 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134010.0 ave 134010 max 134010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134010 Ave neighs/atom = 67.005000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.851758648195, Press = -3.87470473048362 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13484.806 -13484.806 -13550.049 -13550.049 252.49453 252.49453 31336.653 31336.653 -3467.8781 -3467.8781 28000 -13489.299 -13489.299 -13554.728 -13554.728 253.21571 253.21571 31261.303 31261.303 2103.0225 2103.0225 Loop time of 29.0795 on 1 procs for 1000 steps with 2000 atoms Performance: 2.971 ns/day, 8.078 hours/ns, 34.388 timesteps/s 90.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.932 | 28.932 | 28.932 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026397 | 0.026397 | 0.026397 | 0.0 | 0.09 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.11007 | 0.11007 | 0.11007 | 0.0 | 0.38 Other | | 0.01105 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133604.0 ave 133604 max 133604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133604 Ave neighs/atom = 66.802000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.944012276269, Press = -1.49254797323206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13489.299 -13489.299 -13554.728 -13554.728 253.21571 253.21571 31261.303 31261.303 2103.0225 2103.0225 29000 -13487.138 -13487.138 -13551.939 -13551.939 250.78532 250.78532 31299.97 31299.97 -705.64252 -705.64252 Loop time of 29.5281 on 1 procs for 1000 steps with 2000 atoms Performance: 2.926 ns/day, 8.202 hours/ns, 33.866 timesteps/s 89.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.399 | 29.399 | 29.399 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026728 | 0.026728 | 0.026728 | 0.0 | 0.09 Output | 2.51e-05 | 2.51e-05 | 2.51e-05 | 0.0 | 0.00 Modify | 0.09139 | 0.09139 | 0.09139 | 0.0 | 0.31 Other | | 0.0113 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134002.0 ave 134002 max 134002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134002 Ave neighs/atom = 67.001000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.982603149778, Press = -1.7005315689271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13487.138 -13487.138 -13551.939 -13551.939 250.78532 250.78532 31299.97 31299.97 -705.64252 -705.64252 30000 -13484.778 -13484.778 -13552.458 -13552.458 261.92547 261.92547 31281.223 31281.223 771.84741 771.84741 Loop time of 26.7078 on 1 procs for 1000 steps with 2000 atoms Performance: 3.235 ns/day, 7.419 hours/ns, 37.442 timesteps/s 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.58 | 26.58 | 26.58 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026601 | 0.026601 | 0.026601 | 0.0 | 0.10 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.089642 | 0.089642 | 0.089642 | 0.0 | 0.34 Other | | 0.01109 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133702.0 ave 133702 max 133702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133702 Ave neighs/atom = 66.851000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.030476145934, Press = -2.04611007097359 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13484.778 -13484.778 -13552.458 -13552.458 261.92547 261.92547 31281.223 31281.223 771.84741 771.84741 31000 -13489.131 -13489.131 -13553.807 -13553.807 250.30367 250.30367 31330.575 31330.575 -3470.3176 -3470.3176 Loop time of 26.8561 on 1 procs for 1000 steps with 2000 atoms Performance: 3.217 ns/day, 7.460 hours/ns, 37.236 timesteps/s 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.729 | 26.729 | 26.729 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026313 | 0.026313 | 0.026313 | 0.0 | 0.10 Output | 2.52e-05 | 2.52e-05 | 2.52e-05 | 0.0 | 0.00 Modify | 0.089407 | 0.089407 | 0.089407 | 0.0 | 0.33 Other | | 0.01119 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134036.0 ave 134036 max 134036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134036 Ave neighs/atom = 67.018000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.092392295174, Press = -0.719028272786042 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13489.131 -13489.131 -13553.807 -13553.807 250.30367 250.30367 31330.575 31330.575 -3470.3176 -3470.3176 32000 -13485.084 -13485.084 -13552.224 -13552.224 259.83612 259.83612 31269.117 31269.117 1929.5485 1929.5485 Loop time of 26.7252 on 1 procs for 1000 steps with 2000 atoms Performance: 3.233 ns/day, 7.424 hours/ns, 37.418 timesteps/s 97.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.598 | 26.598 | 26.598 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026195 | 0.026195 | 0.026195 | 0.0 | 0.10 Output | 2.27e-05 | 2.27e-05 | 2.27e-05 | 0.0 | 0.00 Modify | 0.090271 | 0.090271 | 0.090271 | 0.0 | 0.34 Other | | 0.01103 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133060.0 ave 133060 max 133060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133060 Ave neighs/atom = 66.530000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.109325569329, Press = -3.31615348069483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13485.084 -13485.084 -13552.224 -13552.224 259.83612 259.83612 31269.117 31269.117 1929.5485 1929.5485 33000 -13488.175 -13488.175 -13553.817 -13553.817 254.04203 254.04203 31297.108 31297.108 -665.82499 -665.82499 Loop time of 26.8465 on 1 procs for 1000 steps with 2000 atoms Performance: 3.218 ns/day, 7.457 hours/ns, 37.249 timesteps/s 97.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.718 | 26.718 | 26.718 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026331 | 0.026331 | 0.026331 | 0.0 | 0.10 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.091 | 0.091 | 0.091 | 0.0 | 0.34 Other | | 0.01111 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134044.0 ave 134044 max 134044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134044 Ave neighs/atom = 67.022000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.175331021713, Press = -0.38374228219448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13488.175 -13488.175 -13553.817 -13553.817 254.04203 254.04203 31297.108 31297.108 -665.82499 -665.82499 34000 -13486.701 -13486.701 -13553.162 -13553.162 257.21161 257.21161 31297.938 31297.938 -556.90467 -556.90467 Loop time of 27.1178 on 1 procs for 1000 steps with 2000 atoms Performance: 3.186 ns/day, 7.533 hours/ns, 36.876 timesteps/s 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.991 | 26.991 | 26.991 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026479 | 0.026479 | 0.026479 | 0.0 | 0.10 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.089547 | 0.089547 | 0.089547 | 0.0 | 0.33 Other | | 0.01115 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133610.0 ave 133610 max 133610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133610 Ave neighs/atom = 66.805000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.197319365437, Press = -2.46810327095877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13486.701 -13486.701 -13553.162 -13553.162 257.21161 257.21161 31297.938 31297.938 -556.90467 -556.90467 35000 -13489.999 -13489.999 -13555.53 -13555.53 253.60965 253.60965 31284.787 31284.787 202.70682 202.70682 Loop time of 26.7642 on 1 procs for 1000 steps with 2000 atoms Performance: 3.228 ns/day, 7.435 hours/ns, 37.363 timesteps/s 96.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.633 | 26.633 | 26.633 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030567 | 0.030567 | 0.030567 | 0.0 | 0.11 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.089038 | 0.089038 | 0.089038 | 0.0 | 0.33 Other | | 0.01179 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133684.0 ave 133684 max 133684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133684 Ave neighs/atom = 66.842000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.199424668728, Press = -0.806701743892706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13489.999 -13489.999 -13555.53 -13555.53 253.60965 253.60965 31284.787 31284.787 202.70682 202.70682 36000 -13486.91 -13486.91 -13552.753 -13552.753 254.8177 254.8177 31319.271 31319.271 -2381.4639 -2381.4639 Loop time of 26.4823 on 1 procs for 1000 steps with 2000 atoms Performance: 3.263 ns/day, 7.356 hours/ns, 37.761 timesteps/s 97.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.356 | 26.356 | 26.356 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026123 | 0.026123 | 0.026123 | 0.0 | 0.10 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.088947 | 0.088947 | 0.088947 | 0.0 | 0.34 Other | | 0.01102 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133606.0 ave 133606 max 133606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133606 Ave neighs/atom = 66.803000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.209495578189, Press = -2.76635814458248 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13486.91 -13486.91 -13552.753 -13552.753 254.8177 254.8177 31319.271 31319.271 -2381.4639 -2381.4639 37000 -13487.132 -13487.132 -13552.718 -13552.718 253.8237 253.8237 31247.018 31247.018 3753.263 3753.263 Loop time of 26.4959 on 1 procs for 1000 steps with 2000 atoms Performance: 3.261 ns/day, 7.360 hours/ns, 37.742 timesteps/s 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.369 | 26.369 | 26.369 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02614 | 0.02614 | 0.02614 | 0.0 | 0.10 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.089792 | 0.089792 | 0.089792 | 0.0 | 0.34 Other | | 0.01117 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133614.0 ave 133614 max 133614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133614 Ave neighs/atom = 66.807000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.156568683545, Press = -0.763252673172184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13487.132 -13487.132 -13552.718 -13552.718 253.8237 253.8237 31247.018 31247.018 3753.263 3753.263 38000 -13485.286 -13485.286 -13551.105 -13551.105 254.72543 254.72543 31324.344 31324.344 -2660.9786 -2660.9786 Loop time of 26.7639 on 1 procs for 1000 steps with 2000 atoms Performance: 3.228 ns/day, 7.434 hours/ns, 37.364 timesteps/s 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.637 | 26.637 | 26.637 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025931 | 0.025931 | 0.025931 | 0.0 | 0.10 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.090224 | 0.090224 | 0.090224 | 0.0 | 0.34 Other | | 0.01104 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134430.0 ave 134430 max 134430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134430 Ave neighs/atom = 67.215000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.160133789146, Press = -1.20283604921982 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13485.286 -13485.286 -13551.105 -13551.105 254.72543 254.72543 31324.344 31324.344 -2660.9786 -2660.9786 39000 -13489.59 -13489.59 -13554.33 -13554.33 250.5535 250.5535 31272.437 31272.437 1282.6417 1282.6417 Loop time of 27.2296 on 1 procs for 1000 steps with 2000 atoms Performance: 3.173 ns/day, 7.564 hours/ns, 36.725 timesteps/s 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.096 | 27.096 | 27.096 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026321 | 0.026321 | 0.026321 | 0.0 | 0.10 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.09578 | 0.09578 | 0.09578 | 0.0 | 0.35 Other | | 0.01118 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133760.0 ave 133760 max 133760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133760 Ave neighs/atom = 66.880000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.188828000935, Press = -2.04191669657137 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13489.59 -13489.59 -13554.33 -13554.33 250.5535 250.5535 31272.437 31272.437 1282.6417 1282.6417 40000 -13487.797 -13487.797 -13554.556 -13554.556 258.36512 258.36512 31296.528 31296.528 -780.32687 -780.32687 Loop time of 26.853 on 1 procs for 1000 steps with 2000 atoms Performance: 3.218 ns/day, 7.459 hours/ns, 37.240 timesteps/s 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.726 | 26.726 | 26.726 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026084 | 0.026084 | 0.026084 | 0.0 | 0.10 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.089662 | 0.089662 | 0.089662 | 0.0 | 0.33 Other | | 0.01118 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133828.0 ave 133828 max 133828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133828 Ave neighs/atom = 66.914000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.189601946401, Press = -0.403786453639935 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13487.797 -13487.797 -13554.556 -13554.556 258.36512 258.36512 31296.528 31296.528 -780.32687 -780.32687 41000 -13488.376 -13488.376 -13553.915 -13553.915 253.64191 253.64191 31292.556 31292.556 -153.67651 -153.67651 Loop time of 26.8883 on 1 procs for 1000 steps with 2000 atoms Performance: 3.213 ns/day, 7.469 hours/ns, 37.191 timesteps/s 97.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.759 | 26.759 | 26.759 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026683 | 0.026683 | 0.026683 | 0.0 | 0.10 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.091402 | 0.091402 | 0.091402 | 0.0 | 0.34 Other | | 0.01105 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133670.0 ave 133670 max 133670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133670 Ave neighs/atom = 66.835000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.179561126074, Press = -1.56549372100209 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13488.376 -13488.376 -13553.915 -13553.915 253.64191 253.64191 31292.556 31292.556 -153.67651 -153.67651 42000 -13488.783 -13488.783 -13553.194 -13553.194 249.27861 249.27861 31282.532 31282.532 656.3862 656.3862 Loop time of 26.9239 on 1 procs for 1000 steps with 2000 atoms Performance: 3.209 ns/day, 7.479 hours/ns, 37.142 timesteps/s 97.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.796 | 26.796 | 26.796 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026755 | 0.026755 | 0.026755 | 0.0 | 0.10 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.090012 | 0.090012 | 0.090012 | 0.0 | 0.33 Other | | 0.01116 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133736.0 ave 133736 max 133736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133736 Ave neighs/atom = 66.868000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.219702597903, Press = -1.05663823928566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13488.783 -13488.783 -13553.194 -13553.194 249.27861 249.27861 31282.532 31282.532 656.3862 656.3862 43000 -13486.25 -13486.25 -13553.584 -13553.584 260.59315 260.59315 31303.178 31303.178 -996.06858 -996.06858 Loop time of 26.7535 on 1 procs for 1000 steps with 2000 atoms Performance: 3.229 ns/day, 7.432 hours/ns, 37.378 timesteps/s 97.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.599 | 26.599 | 26.599 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026371 | 0.026371 | 0.026371 | 0.0 | 0.10 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.11657 | 0.11657 | 0.11657 | 0.0 | 0.44 Other | | 0.01123 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133802.0 ave 133802 max 133802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133802 Ave neighs/atom = 66.901000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.25790418806, Press = -1.29034965287267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13486.25 -13486.25 -13553.584 -13553.584 260.59315 260.59315 31303.178 31303.178 -996.06858 -996.06858 44000 -13488.272 -13488.272 -13552.819 -13552.819 249.80484 249.80484 31274.626 31274.626 1309.6739 1309.6739 Loop time of 26.7625 on 1 procs for 1000 steps with 2000 atoms Performance: 3.228 ns/day, 7.434 hours/ns, 37.366 timesteps/s 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.634 | 26.634 | 26.634 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026674 | 0.026674 | 0.026674 | 0.0 | 0.10 Output | 6.09e-05 | 6.09e-05 | 6.09e-05 | 0.0 | 0.00 Modify | 0.090304 | 0.090304 | 0.090304 | 0.0 | 0.34 Other | | 0.01104 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133652.0 ave 133652 max 133652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133652 Ave neighs/atom = 66.826000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.291459131606, Press = -1.65518454888077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13488.272 -13488.272 -13552.819 -13552.819 249.80484 249.80484 31274.626 31274.626 1309.6739 1309.6739 45000 -13486.436 -13486.436 -13552.414 -13552.414 255.34158 255.34158 31307.415 31307.415 -1224.5618 -1224.5618 Loop time of 26.9172 on 1 procs for 1000 steps with 2000 atoms Performance: 3.210 ns/day, 7.477 hours/ns, 37.151 timesteps/s 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.76 | 26.76 | 26.76 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026292 | 0.026292 | 0.026292 | 0.0 | 0.10 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.12011 | 0.12011 | 0.12011 | 0.0 | 0.45 Other | | 0.01111 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133996.0 ave 133996 max 133996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133996 Ave neighs/atom = 66.998000 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 31290.2623718298 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0