# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.863657325506211*${_u_distance} variable latticeconst_converted equal 2.863657325506211*1 lattice bcc ${latticeconst_converted} lattice bcc 2.86365732550621 Lattice spacing in x,y,z = 2.8636573 2.8636573 2.8636573 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.636573 28.636573 28.636573) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 kim_interactions Fe #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_LeeWirthShim_2005_FeCu__MO_063626065437_000 pair_coeff * * Fe #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23483.5171943885 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.5171943885/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.5171943885/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.5171943885/(1*1*${_u_distance}) variable V0_metal equal 23483.5171943885/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23483.5171943885*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23483.5171943885 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -8509.4205 -8509.4205 -8580 -8580 273.15 273.15 23483.517 23483.517 3210.2079 3210.2079 1000 -8435.9444 -8435.9444 -8503.654 -8503.654 262.04313 262.04313 23730.161 23730.161 -1534.9751 -1534.9751 Loop time of 32.2837 on 1 procs for 1000 steps with 2000 atoms Performance: 2.676 ns/day, 8.968 hours/ns, 30.975 timesteps/s 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.113 | 32.113 | 32.113 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026907 | 0.026907 | 0.026907 | 0.0 | 0.08 Output | 3.83e-05 | 3.83e-05 | 3.83e-05 | 0.0 | 0.00 Modify | 0.11661 | 0.11661 | 0.11661 | 0.0 | 0.36 Other | | 0.02684 | | | 0.08 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8435.9444 -8435.9444 -8503.654 -8503.654 262.04313 262.04313 23730.161 23730.161 -1534.9751 -1534.9751 2000 -8436.055 -8436.055 -8505.408 -8505.408 268.40347 268.40347 23708.258 23708.258 -187.15584 -187.15584 Loop time of 32.1844 on 1 procs for 1000 steps with 2000 atoms Performance: 2.685 ns/day, 8.940 hours/ns, 31.071 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.058 | 32.058 | 32.058 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026576 | 0.026576 | 0.026576 | 0.0 | 0.08 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.0875 | 0.0875 | 0.0875 | 0.0 | 0.27 Other | | 0.01183 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128036.0 ave 128036 max 128036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128036 Ave neighs/atom = 64.018000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8436.055 -8436.055 -8505.408 -8505.408 268.40347 268.40347 23708.258 23708.258 -187.15584 -187.15584 3000 -8437.4691 -8437.4691 -8505.8669 -8505.8669 264.70669 264.70669 23695.161 23695.161 638.80543 638.80543 Loop time of 33.3633 on 1 procs for 1000 steps with 2000 atoms Performance: 2.590 ns/day, 9.268 hours/ns, 29.973 timesteps/s 89.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.196 | 33.196 | 33.196 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047181 | 0.047181 | 0.047181 | 0.0 | 0.14 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.1085 | 0.1085 | 0.1085 | 0.0 | 0.33 Other | | 0.01179 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128076.0 ave 128076 max 128076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128076 Ave neighs/atom = 64.038000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8437.4691 -8437.4691 -8505.8669 -8505.8669 264.70669 264.70669 23695.161 23695.161 638.80543 638.80543 4000 -8434.6534 -8434.6534 -8506.7351 -8506.7351 278.96383 278.96383 23718.104 23718.104 -882.14936 -882.14936 Loop time of 32.1105 on 1 procs for 1000 steps with 2000 atoms Performance: 2.691 ns/day, 8.920 hours/ns, 31.142 timesteps/s 92.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.975 | 31.975 | 31.975 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027439 | 0.027439 | 0.027439 | 0.0 | 0.09 Output | 6.34e-05 | 6.34e-05 | 6.34e-05 | 0.0 | 0.00 Modify | 0.095935 | 0.095935 | 0.095935 | 0.0 | 0.30 Other | | 0.01245 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128044.0 ave 128044 max 128044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128044 Ave neighs/atom = 64.022000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8434.6534 -8434.6534 -8506.7351 -8506.7351 278.96383 278.96383 23718.104 23718.104 -882.14936 -882.14936 5000 -8438.0574 -8438.0574 -8505.8237 -8505.8237 262.26258 262.26258 23687.231 23687.231 1098.7558 1098.7558 Loop time of 35.3913 on 1 procs for 1000 steps with 2000 atoms Performance: 2.441 ns/day, 9.831 hours/ns, 28.256 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.223 | 35.223 | 35.223 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028759 | 0.028759 | 0.028759 | 0.0 | 0.08 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.1076 | 0.1076 | 0.1076 | 0.0 | 0.30 Other | | 0.03181 | | | 0.09 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128014.0 ave 128014 max 128014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128014 Ave neighs/atom = 64.007000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.178301915764, Press = -574.122525694584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8438.0574 -8438.0574 -8505.8237 -8505.8237 262.26258 262.26258 23687.231 23687.231 1098.7558 1098.7558 6000 -8435.4259 -8435.4259 -8506.0617 -8506.0617 273.36774 273.36774 23708.185 23708.185 -208.60747 -208.60747 Loop time of 32.0848 on 1 procs for 1000 steps with 2000 atoms Performance: 2.693 ns/day, 8.912 hours/ns, 31.167 timesteps/s 91.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.956 | 31.956 | 31.956 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026308 | 0.026308 | 0.026308 | 0.0 | 0.08 Output | 4.5e-05 | 4.5e-05 | 4.5e-05 | 0.0 | 0.00 Modify | 0.091003 | 0.091003 | 0.091003 | 0.0 | 0.28 Other | | 0.01152 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128026.0 ave 128026 max 128026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128026 Ave neighs/atom = 64.013000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.696524237469, Press = 3.55309090479831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8435.4259 -8435.4259 -8506.0617 -8506.0617 273.36774 273.36774 23708.185 23708.185 -208.60747 -208.60747 7000 -8435.1473 -8435.1473 -8502.9972 -8502.9972 262.5861 262.5861 23742.947 23742.947 -2296.1769 -2296.1769 Loop time of 34.3008 on 1 procs for 1000 steps with 2000 atoms Performance: 2.519 ns/day, 9.528 hours/ns, 29.154 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.107 | 34.107 | 34.107 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042101 | 0.042101 | 0.042101 | 0.0 | 0.12 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.11844 | 0.11844 | 0.11844 | 0.0 | 0.35 Other | | 0.03302 | | | 0.10 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128036.0 ave 128036 max 128036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128036 Ave neighs/atom = 64.018000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.869040707663, Press = -22.826708034705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8435.1473 -8435.1473 -8502.9972 -8502.9972 262.5861 262.5861 23742.947 23742.947 -2296.1769 -2296.1769 8000 -8437.3988 -8437.3988 -8507.5256 -8507.5256 271.39777 271.39777 23671.527 23671.527 2348.4891 2348.4891 Loop time of 33.9963 on 1 procs for 1000 steps with 2000 atoms Performance: 2.541 ns/day, 9.443 hours/ns, 29.415 timesteps/s 86.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.847 | 33.847 | 33.847 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026281 | 0.026281 | 0.026281 | 0.0 | 0.08 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.11101 | 0.11101 | 0.11101 | 0.0 | 0.33 Other | | 0.01173 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127976.0 ave 127976 max 127976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127976 Ave neighs/atom = 63.988000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.345008177835, Press = -29.3199977739563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8437.3988 -8437.3988 -8507.5256 -8507.5256 271.39777 271.39777 23671.527 23671.527 2348.4891 2348.4891 9000 -8434.6536 -8434.6536 -8505.9521 -8505.9521 275.9328 275.9328 23696.434 23696.434 820.28452 820.28452 Loop time of 34.5289 on 1 procs for 1000 steps with 2000 atoms Performance: 2.502 ns/day, 9.591 hours/ns, 28.961 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.372 | 34.372 | 34.372 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027213 | 0.027213 | 0.027213 | 0.0 | 0.08 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.096704 | 0.096704 | 0.096704 | 0.0 | 0.28 Other | | 0.03271 | | | 0.09 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128020.0 ave 128020 max 128020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128020 Ave neighs/atom = 64.010000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.154400921119, Press = 5.47174971652722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8434.6536 -8434.6536 -8505.9521 -8505.9521 275.9328 275.9328 23696.434 23696.434 820.28452 820.28452 10000 -8437.9826 -8437.9826 -8507.4274 -8507.4274 268.75868 268.75868 23715.409 23715.409 -959.80651 -959.80651 Loop time of 32.6183 on 1 procs for 1000 steps with 2000 atoms Performance: 2.649 ns/day, 9.061 hours/ns, 30.658 timesteps/s 90.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.428 | 32.428 | 32.428 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05694 | 0.05694 | 0.05694 | 0.0 | 0.17 Output | 2.77e-05 | 2.77e-05 | 2.77e-05 | 0.0 | 0.00 Modify | 0.12122 | 0.12122 | 0.12122 | 0.0 | 0.37 Other | | 0.01174 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128062.0 ave 128062 max 128062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128062 Ave neighs/atom = 64.031000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.74893417326, Press = -8.02765680938492 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8437.9826 -8437.9826 -8507.4274 -8507.4274 268.75868 268.75868 23715.409 23715.409 -959.80651 -959.80651 11000 -8436.3151 -8436.3151 -8508.5479 -8508.5479 279.54833 279.54833 23693.7 23693.7 523.09079 523.09079 Loop time of 32.8024 on 1 procs for 1000 steps with 2000 atoms Performance: 2.634 ns/day, 9.112 hours/ns, 30.486 timesteps/s 89.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.619 | 32.619 | 32.619 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026578 | 0.026578 | 0.026578 | 0.0 | 0.08 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.12553 | 0.12553 | 0.12553 | 0.0 | 0.38 Other | | 0.0317 | | | 0.10 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128040.0 ave 128040 max 128040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128040 Ave neighs/atom = 64.020000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.698465715187, Press = -8.40781202219626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8436.3151 -8436.3151 -8508.5479 -8508.5479 279.54833 279.54833 23693.7 23693.7 523.09079 523.09079 12000 -8436.9727 -8436.9727 -8507.3707 -8507.3707 272.44735 272.44735 23694.003 23694.003 722.12568 722.12568 Loop time of 33.1215 on 1 procs for 1000 steps with 2000 atoms Performance: 2.609 ns/day, 9.200 hours/ns, 30.192 timesteps/s 88.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.971 | 32.971 | 32.971 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026787 | 0.026787 | 0.026787 | 0.0 | 0.08 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.11177 | 0.11177 | 0.11177 | 0.0 | 0.34 Other | | 0.01166 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128018.0 ave 128018 max 128018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128018 Ave neighs/atom = 64.009000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.448424406635, Press = -0.915053669792817 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8436.9727 -8436.9727 -8507.3707 -8507.3707 272.44735 272.44735 23694.003 23694.003 722.12568 722.12568 13000 -8437.3263 -8437.3263 -8506.3496 -8506.3496 267.12732 267.12732 23731.496 23731.496 -1867.9317 -1867.9317 Loop time of 34.6289 on 1 procs for 1000 steps with 2000 atoms Performance: 2.495 ns/day, 9.619 hours/ns, 28.878 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.499 | 34.499 | 34.499 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027921 | 0.027921 | 0.027921 | 0.0 | 0.08 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.090112 | 0.090112 | 0.090112 | 0.0 | 0.26 Other | | 0.01163 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128034.0 ave 128034 max 128034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128034 Ave neighs/atom = 64.017000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.415957768645, Press = -5.45972075766772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8437.3263 -8437.3263 -8506.3496 -8506.3496 267.12732 267.12732 23731.496 23731.496 -1867.9317 -1867.9317 14000 -8436.2652 -8436.2652 -8507.8676 -8507.8676 277.10891 277.10891 23684.251 23684.251 1289.2057 1289.2057 Loop time of 34.4529 on 1 procs for 1000 steps with 2000 atoms Performance: 2.508 ns/day, 9.570 hours/ns, 29.025 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.322 | 34.322 | 34.322 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02661 | 0.02661 | 0.02661 | 0.0 | 0.08 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.092923 | 0.092923 | 0.092923 | 0.0 | 0.27 Other | | 0.01177 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128040.0 ave 128040 max 128040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128040 Ave neighs/atom = 64.020000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.174070796225, Press = -10.1390285798796 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8436.2652 -8436.2652 -8507.8676 -8507.8676 277.10891 277.10891 23684.251 23684.251 1289.2057 1289.2057 15000 -8438.009 -8438.009 -8508.23 -8508.23 271.76268 271.76268 23677.306 23677.306 1624.2375 1624.2375 Loop time of 33.1291 on 1 procs for 1000 steps with 2000 atoms Performance: 2.608 ns/day, 9.203 hours/ns, 30.185 timesteps/s 88.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.981 | 32.981 | 32.981 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026376 | 0.026376 | 0.026376 | 0.0 | 0.08 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.11017 | 0.11017 | 0.11017 | 0.0 | 0.33 Other | | 0.01178 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128042.0 ave 128042 max 128042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128042 Ave neighs/atom = 64.021000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.236265932756, Press = 4.47340209865323 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8438.009 -8438.009 -8508.23 -8508.23 271.76268 271.76268 23677.306 23677.306 1624.2375 1624.2375 16000 -8434.9422 -8434.9422 -8504.582 -8504.582 269.51338 269.51338 23735.678 23735.678 -1810.4107 -1810.4107 Loop time of 34.8341 on 1 procs for 1000 steps with 2000 atoms Performance: 2.480 ns/day, 9.676 hours/ns, 28.708 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.705 | 34.705 | 34.705 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026352 | 0.026352 | 0.026352 | 0.0 | 0.08 Output | 5.85e-05 | 5.85e-05 | 5.85e-05 | 0.0 | 0.00 Modify | 0.091645 | 0.091645 | 0.091645 | 0.0 | 0.26 Other | | 0.01152 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128022.0 ave 128022 max 128022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128022 Ave neighs/atom = 64.011000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.390567246316, Press = -1.88248072423571 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8434.9422 -8434.9422 -8504.582 -8504.582 269.51338 269.51338 23735.678 23735.678 -1810.4107 -1810.4107 17000 -8435.7511 -8435.7511 -8505.9866 -8505.9866 271.8187 271.8187 23698.226 23698.226 677.22152 677.22152 Loop time of 32.8984 on 1 procs for 1000 steps with 2000 atoms Performance: 2.626 ns/day, 9.138 hours/ns, 30.397 timesteps/s 89.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.743 | 32.743 | 32.743 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026925 | 0.026925 | 0.026925 | 0.0 | 0.08 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.096819 | 0.096819 | 0.096819 | 0.0 | 0.29 Other | | 0.03172 | | | 0.10 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128030.0 ave 128030 max 128030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128030 Ave neighs/atom = 64.015000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.544342744287, Press = -4.52334787165979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8435.7511 -8435.7511 -8505.9866 -8505.9866 271.8187 271.8187 23698.226 23698.226 677.22152 677.22152 18000 -8436.3843 -8436.3843 -8508.7354 -8508.7354 280.00618 280.00618 23693.943 23693.943 550.512 550.512 Loop time of 32.9294 on 1 procs for 1000 steps with 2000 atoms Performance: 2.624 ns/day, 9.147 hours/ns, 30.368 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.8 | 32.8 | 32.8 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026426 | 0.026426 | 0.026426 | 0.0 | 0.08 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.091195 | 0.091195 | 0.091195 | 0.0 | 0.28 Other | | 0.0117 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128054.0 ave 128054 max 128054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128054 Ave neighs/atom = 64.027000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.808305369778, Press = -2.32250798401029 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8436.3843 -8436.3843 -8508.7354 -8508.7354 280.00618 280.00618 23693.943 23693.943 550.512 550.512 19000 -8435.2692 -8435.2692 -8506.6969 -8506.6969 276.43232 276.43232 23716.818 23716.818 -822.95151 -822.95151 Loop time of 33.307 on 1 procs for 1000 steps with 2000 atoms Performance: 2.594 ns/day, 9.252 hours/ns, 30.024 timesteps/s 88.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.142 | 33.142 | 33.142 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026883 | 0.026883 | 0.026883 | 0.0 | 0.08 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.12631 | 0.12631 | 0.12631 | 0.0 | 0.38 Other | | 0.01166 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128030.0 ave 128030 max 128030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128030 Ave neighs/atom = 64.015000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.814026963055, Press = -0.771044519305453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8435.2692 -8435.2692 -8506.6969 -8506.6969 276.43232 276.43232 23716.818 23716.818 -822.95151 -822.95151 20000 -8438.2091 -8438.2091 -8507.446 -8507.446 267.954 267.954 23718.974 23718.974 -1369.3639 -1369.3639 Loop time of 34.7114 on 1 procs for 1000 steps with 2000 atoms Performance: 2.489 ns/day, 9.642 hours/ns, 28.809 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.562 | 34.562 | 34.562 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026376 | 0.026376 | 0.026376 | 0.0 | 0.08 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.11069 | 0.11069 | 0.11069 | 0.0 | 0.32 Other | | 0.01183 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128020.0 ave 128020 max 128020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128020 Ave neighs/atom = 64.010000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.872103253066, Press = -7.77715009728499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8438.2091 -8438.2091 -8507.446 -8507.446 267.954 267.954 23718.974 23718.974 -1369.3639 -1369.3639 21000 -8434.3793 -8434.3793 -8506.7854 -8506.7854 280.21905 280.21905 23657.261 23657.261 3494.7304 3494.7304 Loop time of 34.5691 on 1 procs for 1000 steps with 2000 atoms Performance: 2.499 ns/day, 9.603 hours/ns, 28.928 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.42 | 34.42 | 34.42 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046518 | 0.046518 | 0.046518 | 0.0 | 0.13 Output | 5.25e-05 | 5.25e-05 | 5.25e-05 | 0.0 | 0.00 Modify | 0.090339 | 0.090339 | 0.090339 | 0.0 | 0.26 Other | | 0.012 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128010.0 ave 128010 max 128010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128010 Ave neighs/atom = 64.005000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.827546983199, Press = -1.90784153034175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8434.3793 -8434.3793 -8506.7854 -8506.7854 280.21905 280.21905 23657.261 23657.261 3494.7304 3494.7304 22000 -8440.2035 -8440.2035 -8508.7154 -8508.7154 265.1481 265.1481 23713.005 23713.005 -1033.3033 -1033.3033 Loop time of 34.4488 on 1 procs for 1000 steps with 2000 atoms Performance: 2.508 ns/day, 9.569 hours/ns, 29.029 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.27 | 34.27 | 34.27 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027154 | 0.027154 | 0.027154 | 0.0 | 0.08 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.11439 | 0.11439 | 0.11439 | 0.0 | 0.33 Other | | 0.03731 | | | 0.11 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117.00 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128034.0 ave 128034 max 128034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128034 Ave neighs/atom = 64.017000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.740007249089, Press = 1.24717713103145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8440.2035 -8440.2035 -8508.7154 -8508.7154 265.1481 265.1481 23713.005 23713.005 -1033.3033 -1033.3033 23000 -8435.3927 -8435.3927 -8506.2308 -8506.2308 274.15085 274.15085 23722.434 23722.434 -1095.4084 -1095.4084 Loop time of 32.5977 on 1 procs for 1000 steps with 2000 atoms Performance: 2.650 ns/day, 9.055 hours/ns, 30.677 timesteps/s 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.468 | 32.468 | 32.468 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026891 | 0.026891 | 0.026891 | 0.0 | 0.08 Output | 2.7e-05 | 2.7e-05 | 2.7e-05 | 0.0 | 0.00 Modify | 0.09068 | 0.09068 | 0.09068 | 0.0 | 0.28 Other | | 0.01171 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128042.0 ave 128042 max 128042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128042 Ave neighs/atom = 64.021000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.678244190784, Press = -4.2432330006331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8435.3927 -8435.3927 -8506.2308 -8506.2308 274.15085 274.15085 23722.434 23722.434 -1095.4084 -1095.4084 24000 -8438.6996 -8438.6996 -8509.6381 -8509.6381 274.53921 274.53921 23680.452 23680.452 1212.7245 1212.7245 Loop time of 33.8737 on 1 procs for 1000 steps with 2000 atoms Performance: 2.551 ns/day, 9.409 hours/ns, 29.521 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.742 | 33.742 | 33.742 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028377 | 0.028377 | 0.028377 | 0.0 | 0.08 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.091996 | 0.091996 | 0.091996 | 0.0 | 0.27 Other | | 0.01173 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128080.0 ave 128080 max 128080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128080 Ave neighs/atom = 64.040000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.591674647999, Press = -1.3780838037646 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8438.6996 -8438.6996 -8509.6381 -8509.6381 274.53921 274.53921 23680.452 23680.452 1212.7245 1212.7245 25000 -8435.8494 -8435.8494 -8506.1849 -8506.1849 272.20556 272.20556 23719.268 23719.268 -839.35548 -839.35548 Loop time of 34.1538 on 1 procs for 1000 steps with 2000 atoms Performance: 2.530 ns/day, 9.487 hours/ns, 29.279 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.985 | 33.985 | 33.985 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026404 | 0.026404 | 0.026404 | 0.0 | 0.08 Output | 2.73e-05 | 2.73e-05 | 2.73e-05 | 0.0 | 0.00 Modify | 0.13117 | 0.13117 | 0.13117 | 0.0 | 0.38 Other | | 0.01165 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128046.0 ave 128046 max 128046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128046 Ave neighs/atom = 64.023000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.594852348364, Press = 0.428603895150627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8435.8494 -8435.8494 -8506.1849 -8506.1849 272.20556 272.20556 23719.268 23719.268 -839.35548 -839.35548 26000 -8439.3871 -8439.3871 -8507.3239 -8507.3239 262.92257 262.92257 23740.603 23740.603 -2745.0153 -2745.0153 Loop time of 32.4916 on 1 procs for 1000 steps with 2000 atoms Performance: 2.659 ns/day, 9.025 hours/ns, 30.777 timesteps/s 90.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.362 | 32.362 | 32.362 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02636 | 0.02636 | 0.02636 | 0.0 | 0.08 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.091164 | 0.091164 | 0.091164 | 0.0 | 0.28 Other | | 0.01161 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128034.0 ave 128034 max 128034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128034 Ave neighs/atom = 64.017000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.453969075413, Press = -6.24933574220391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8439.3871 -8439.3871 -8507.3239 -8507.3239 262.92257 262.92257 23740.603 23740.603 -2745.0153 -2745.0153 27000 -8434.6011 -8434.6011 -8506.0176 -8506.0176 276.38916 276.38916 23671.434 23671.434 2595.917 2595.917 Loop time of 34.2901 on 1 procs for 1000 steps with 2000 atoms Performance: 2.520 ns/day, 9.525 hours/ns, 29.163 timesteps/s 86.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.091 | 34.091 | 34.091 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06646 | 0.06646 | 0.06646 | 0.0 | 0.19 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.12096 | 0.12096 | 0.12096 | 0.0 | 0.35 Other | | 0.01161 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128028.0 ave 128028 max 128028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128028 Ave neighs/atom = 64.014000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.447094447078, Press = -1.57815596888517 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8434.6011 -8434.6011 -8506.0176 -8506.0176 276.38916 276.38916 23671.434 23671.434 2595.917 2595.917 28000 -8433.7983 -8433.7983 -8504.5944 -8504.5944 273.98831 273.98831 23708.044 23708.044 191.34851 191.34851 Loop time of 34.5468 on 1 procs for 1000 steps with 2000 atoms Performance: 2.501 ns/day, 9.596 hours/ns, 28.946 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.411 | 34.411 | 34.411 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026532 | 0.026532 | 0.026532 | 0.0 | 0.08 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.097522 | 0.097522 | 0.097522 | 0.0 | 0.28 Other | | 0.01159 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128050.0 ave 128050 max 128050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128050 Ave neighs/atom = 64.025000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.493841366633, Press = -0.0567791820908851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8433.7983 -8433.7983 -8504.5944 -8504.5944 273.98831 273.98831 23708.044 23708.044 191.34851 191.34851 29000 -8434.4221 -8434.4221 -8504.9442 -8504.9442 272.92782 272.92782 23725.928 23725.928 -1219.8879 -1219.8879 Loop time of 31.2939 on 1 procs for 1000 steps with 2000 atoms Performance: 2.761 ns/day, 8.693 hours/ns, 31.955 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.156 | 31.156 | 31.156 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028732 | 0.028732 | 0.028732 | 0.0 | 0.09 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.091122 | 0.091122 | 0.091122 | 0.0 | 0.29 Other | | 0.0183 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128034.0 ave 128034 max 128034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128034 Ave neighs/atom = 64.017000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.634207962239, Press = -1.81844347179083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8434.4221 -8434.4221 -8504.9442 -8504.9442 272.92782 272.92782 23725.928 23725.928 -1219.8879 -1219.8879 30000 -8436.1842 -8436.1842 -8508.5458 -8508.5458 280.04678 280.04678 23678.323 23678.323 1612.2467 1612.2467 Loop time of 31.1421 on 1 procs for 1000 steps with 2000 atoms Performance: 2.774 ns/day, 8.651 hours/ns, 32.111 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.01 | 31.01 | 31.01 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027234 | 0.027234 | 0.027234 | 0.0 | 0.09 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.09288 | 0.09288 | 0.09288 | 0.0 | 0.30 Other | | 0.01161 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127996.0 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998000 Neighbor list builds = 0 Dangerous builds = 0 if "${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" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.653599207243, Press = -2.54601508710198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8436.1842 -8436.1842 -8508.5458 -8508.5458 280.04678 280.04678 23678.323 23678.323 1612.2467 1612.2467 31000 -8433.8393 -8433.8393 -8505.8157 -8505.8157 278.55633 278.55633 23679.914 23679.914 2127.5007 2127.5007 Loop time of 30.9638 on 1 procs for 1000 steps with 2000 atoms Performance: 2.790 ns/day, 8.601 hours/ns, 32.296 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.835 | 30.835 | 30.835 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026186 | 0.026186 | 0.026186 | 0.0 | 0.08 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.091515 | 0.091515 | 0.091515 | 0.0 | 0.30 Other | | 0.01157 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128008.0 ave 128008 max 128008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128008 Ave neighs/atom = 64.004000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.760165529409, Press = 4.47448869664179 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8433.8393 -8433.8393 -8505.8157 -8505.8157 278.55633 278.55633 23679.914 23679.914 2127.5007 2127.5007 32000 -8436.5833 -8436.5833 -8506.972 -8506.972 272.41188 272.41188 23745.046 23745.046 -2938.5049 -2938.5049 Loop time of 30.7508 on 1 procs for 1000 steps with 2000 atoms Performance: 2.810 ns/day, 8.542 hours/ns, 32.520 timesteps/s 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.615 | 30.615 | 30.615 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027678 | 0.027678 | 0.027678 | 0.0 | 0.09 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.095914 | 0.095914 | 0.095914 | 0.0 | 0.31 Other | | 0.01169 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128052.0 ave 128052 max 128052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128052 Ave neighs/atom = 64.026000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.811479182703, Press = -1.06018619607057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8436.5833 -8436.5833 -8506.972 -8506.972 272.41188 272.41188 23745.046 23745.046 -2938.5049 -2938.5049 33000 -8433.3463 -8433.3463 -8506.0751 -8506.0751 281.46797 281.46797 23700.327 23700.327 485.46695 485.46695 Loop time of 31.1942 on 1 procs for 1000 steps with 2000 atoms Performance: 2.770 ns/day, 8.665 hours/ns, 32.057 timesteps/s 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.064 | 31.064 | 31.064 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026573 | 0.026573 | 0.026573 | 0.0 | 0.09 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.09144 | 0.09144 | 0.09144 | 0.0 | 0.29 Other | | 0.01188 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128008.0 ave 128008 max 128008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128008 Ave neighs/atom = 64.004000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.926191623864, Press = -2.18640064857613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8433.3463 -8433.3463 -8506.0751 -8506.0751 281.46797 281.46797 23700.327 23700.327 485.46695 485.46695 34000 -8437.1026 -8437.1026 -8507.3289 -8507.3289 271.78324 271.78324 23682.983 23682.983 1428.2532 1428.2532 Loop time of 31.298 on 1 procs for 1000 steps with 2000 atoms Performance: 2.761 ns/day, 8.694 hours/ns, 31.951 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.168 | 31.168 | 31.168 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026398 | 0.026398 | 0.026398 | 0.0 | 0.08 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.091514 | 0.091514 | 0.091514 | 0.0 | 0.29 Other | | 0.01188 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128012.0 ave 128012 max 128012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128012 Ave neighs/atom = 64.006000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.915993387759, Press = 0.355990013161894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8437.1026 -8437.1026 -8507.3289 -8507.3289 271.78324 271.78324 23682.983 23682.983 1428.2532 1428.2532 35000 -8435.2029 -8435.2029 -8506.0147 -8506.0147 274.04902 274.04902 23742.156 23742.156 -2487.9264 -2487.9264 Loop time of 31.8644 on 1 procs for 1000 steps with 2000 atoms Performance: 2.711 ns/day, 8.851 hours/ns, 31.383 timesteps/s 91.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.714 | 31.714 | 31.714 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026182 | 0.026182 | 0.026182 | 0.0 | 0.08 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.11303 | 0.11303 | 0.11303 | 0.0 | 0.35 Other | | 0.01158 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128048.0 ave 128048 max 128048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128048 Ave neighs/atom = 64.024000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.87233354107, Press = -0.159264051469633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8435.2029 -8435.2029 -8506.0147 -8506.0147 274.04902 274.04902 23742.156 23742.156 -2487.9264 -2487.9264 36000 -8438.4164 -8438.4164 -8508.9891 -8508.9891 273.12373 273.12373 23700.622 23700.622 -83.168853 -83.168853 Loop time of 31.5304 on 1 procs for 1000 steps with 2000 atoms Performance: 2.740 ns/day, 8.758 hours/ns, 31.715 timesteps/s 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.401 | 31.401 | 31.401 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026549 | 0.026549 | 0.026549 | 0.0 | 0.08 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.091252 | 0.091252 | 0.091252 | 0.0 | 0.29 Other | | 0.01172 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128028.0 ave 128028 max 128028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128028 Ave neighs/atom = 64.014000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.854409367127, Press = -3.72581141839303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8438.4164 -8438.4164 -8508.9891 -8508.9891 273.12373 273.12373 23700.622 23700.622 -83.168853 -83.168853 37000 -8434.7717 -8434.7717 -8504.9714 -8504.9714 271.68004 271.68004 23665.894 23665.894 2983.2023 2983.2023 Loop time of 31.2672 on 1 procs for 1000 steps with 2000 atoms Performance: 2.763 ns/day, 8.685 hours/ns, 31.982 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.117 | 31.117 | 31.117 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046314 | 0.046314 | 0.046314 | 0.0 | 0.15 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.091706 | 0.091706 | 0.091706 | 0.0 | 0.29 Other | | 0.01173 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128018.0 ave 128018 max 128018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128018 Ave neighs/atom = 64.009000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.833696379249, Press = 0.863601274960296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8434.7717 -8434.7717 -8504.9714 -8504.9714 271.68004 271.68004 23665.894 23665.894 2983.2023 2983.2023 38000 -8437.6838 -8437.6838 -8508.7842 -8508.7842 275.16591 275.16591 23717.623 23717.623 -1257.2863 -1257.2863 Loop time of 30.7859 on 1 procs for 1000 steps with 2000 atoms Performance: 2.806 ns/day, 8.552 hours/ns, 32.482 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.637 | 30.637 | 30.637 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026505 | 0.026505 | 0.026505 | 0.0 | 0.09 Output | 2.2e-05 | 2.2e-05 | 2.2e-05 | 0.0 | 0.00 Modify | 0.11065 | 0.11065 | 0.11065 | 0.0 | 0.36 Other | | 0.01164 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128054.0 ave 128054 max 128054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128054 Ave neighs/atom = 64.027000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.868104294696, Press = -0.0012610582982575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8437.6838 -8437.6838 -8508.7842 -8508.7842 275.16591 275.16591 23717.623 23717.623 -1257.2863 -1257.2863 39000 -8435.6552 -8435.6552 -8506.6481 -8506.6481 274.75006 274.75006 23697.392 23697.392 457.26487 457.26487 Loop time of 29.8338 on 1 procs for 1000 steps with 2000 atoms Performance: 2.896 ns/day, 8.287 hours/ns, 33.519 timesteps/s 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.705 | 29.705 | 29.705 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026391 | 0.026391 | 0.026391 | 0.0 | 0.09 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.090414 | 0.090414 | 0.090414 | 0.0 | 0.30 Other | | 0.01184 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128012.0 ave 128012 max 128012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128012 Ave neighs/atom = 64.006000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.86889096765, Press = -1.32552465473938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8435.6552 -8435.6552 -8506.6481 -8506.6481 274.75006 274.75006 23697.392 23697.392 457.26487 457.26487 40000 -8438.2031 -8438.2031 -8508.1124 -8508.1124 270.55612 270.55612 23691.327 23691.327 830.0919 830.0919 Loop time of 30.4458 on 1 procs for 1000 steps with 2000 atoms Performance: 2.838 ns/day, 8.457 hours/ns, 32.845 timesteps/s 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.317 | 30.317 | 30.317 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026628 | 0.026628 | 0.026628 | 0.0 | 0.09 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.090331 | 0.090331 | 0.090331 | 0.0 | 0.30 Other | | 0.01168 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128054.0 ave 128054 max 128054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128054 Ave neighs/atom = 64.027000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.796943193782, Press = 0.375653255304878 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8438.2031 -8438.2031 -8508.1124 -8508.1124 270.55612 270.55612 23691.327 23691.327 830.0919 830.0919 41000 -8433.8024 -8433.8024 -8505.6713 -8505.6713 278.14004 278.14004 23752.942 23752.942 -3241.3279 -3241.3279 Loop time of 28.9373 on 1 procs for 1000 steps with 2000 atoms Performance: 2.986 ns/day, 8.038 hours/ns, 34.557 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.81 | 28.81 | 28.81 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02595 | 0.02595 | 0.02595 | 0.0 | 0.09 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.089584 | 0.089584 | 0.089584 | 0.0 | 0.31 Other | | 0.01153 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128034.0 ave 128034 max 128034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128034 Ave neighs/atom = 64.017000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.826886149934, Press = -0.248660359374254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8433.8024 -8433.8024 -8505.6713 -8505.6713 278.14004 278.14004 23752.942 23752.942 -3241.3279 -3241.3279 42000 -8436.7587 -8436.7587 -8508.3931 -8508.3931 277.23284 277.23284 23696.832 23696.832 359.21171 359.21171 Loop time of 28.773 on 1 procs for 1000 steps with 2000 atoms Performance: 3.003 ns/day, 7.993 hours/ns, 34.755 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.645 | 28.645 | 28.645 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026143 | 0.026143 | 0.026143 | 0.0 | 0.09 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.089905 | 0.089905 | 0.089905 | 0.0 | 0.31 Other | | 0.01156 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128006.0 ave 128006 max 128006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128006 Ave neighs/atom = 64.003000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.85762569605, Press = -3.32145944348646 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8436.7587 -8436.7587 -8508.3931 -8508.3931 277.23284 277.23284 23696.832 23696.832 359.21171 359.21171 43000 -8434.3916 -8434.3916 -8505.9974 -8505.9974 277.12184 277.12184 23676.545 23676.545 2281.5781 2281.5781 Loop time of 28.7613 on 1 procs for 1000 steps with 2000 atoms Performance: 3.004 ns/day, 7.989 hours/ns, 34.769 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.633 | 28.633 | 28.633 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026061 | 0.026061 | 0.026061 | 0.0 | 0.09 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.090145 | 0.090145 | 0.090145 | 0.0 | 0.31 Other | | 0.01153 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128026.0 ave 128026 max 128026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128026 Ave neighs/atom = 64.013000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.927217681848, Press = 0.858036294490727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8434.3916 -8434.3916 -8505.9974 -8505.9974 277.12184 277.12184 23676.545 23676.545 2281.5781 2281.5781 44000 -8437.4346 -8437.4346 -8508.0725 -8508.0725 273.37596 273.37596 23724.719 23724.719 -1666.7821 -1666.7821 Loop time of 28.5355 on 1 procs for 1000 steps with 2000 atoms Performance: 3.028 ns/day, 7.927 hours/ns, 35.044 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.408 | 28.408 | 28.408 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026173 | 0.026173 | 0.026173 | 0.0 | 0.09 Output | 5.81e-05 | 5.81e-05 | 5.81e-05 | 0.0 | 0.00 Modify | 0.089801 | 0.089801 | 0.089801 | 0.0 | 0.31 Other | | 0.01141 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115.00 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128050.0 ave 128050 max 128050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128050 Ave neighs/atom = 64.025000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.931678409098, Press = 0.0168127321817215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8437.4346 -8437.4346 -8508.0725 -8508.0725 273.37596 273.37596 23724.719 23724.719 -1666.7821 -1666.7821 45000 -8434.8317 -8434.8317 -8506.7559 -8506.7559 278.35416 278.35416 23707.918 23707.918 -112.58973 -112.58973 Loop time of 28.5789 on 1 procs for 1000 steps with 2000 atoms Performance: 3.023 ns/day, 7.939 hours/ns, 34.991 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.451 | 28.451 | 28.451 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025884 | 0.025884 | 0.025884 | 0.0 | 0.09 Output | 3.26e-05 | 3.26e-05 | 3.26e-05 | 0.0 | 0.00 Modify | 0.090109 | 0.090109 | 0.090109 | 0.0 | 0.32 Other | | 0.01158 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128030.0 ave 128030 max 128030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128030 Ave neighs/atom = 64.015000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.916336028244, Press = -1.27817180563287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8434.8317 -8434.8317 -8506.7559 -8506.7559 278.35416 278.35416 23707.918 23707.918 -112.58973 -112.58973 46000 -8436.7121 -8436.7121 -8506.8075 -8506.8075 271.27654 271.27654 23681.341 23681.341 1630.8758 1630.8758 Loop time of 28.8605 on 1 procs for 1000 steps with 2000 atoms Performance: 2.994 ns/day, 8.017 hours/ns, 34.649 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.732 | 28.732 | 28.732 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025927 | 0.025927 | 0.025927 | 0.0 | 0.09 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.090853 | 0.090853 | 0.090853 | 0.0 | 0.31 Other | | 0.01162 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128020.0 ave 128020 max 128020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128020 Ave neighs/atom = 64.010000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.960277033435, Press = 0.349481639526123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8436.7121 -8436.7121 -8506.8075 -8506.8075 271.27654 271.27654 23681.341 23681.341 1630.8758 1630.8758 47000 -8436.1242 -8436.1242 -8506.5478 -8506.5478 272.5464 272.5464 23751.229 23751.229 -3297.109 -3297.109 Loop time of 28.8863 on 1 procs for 1000 steps with 2000 atoms Performance: 2.991 ns/day, 8.024 hours/ns, 34.619 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.758 | 28.758 | 28.758 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02586 | 0.02586 | 0.02586 | 0.0 | 0.09 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.090506 | 0.090506 | 0.090506 | 0.0 | 0.31 Other | | 0.01159 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128036.0 ave 128036 max 128036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128036 Ave neighs/atom = 64.018000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.954832736597, Press = 0.397449626779954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8436.1242 -8436.1242 -8506.5478 -8506.5478 272.5464 272.5464 23751.229 23751.229 -3297.109 -3297.109 48000 -8439.496 -8439.496 -8507.7958 -8507.7958 264.32731 264.32731 23690.945 23690.945 742.78505 742.78505 Loop time of 28.6068 on 1 procs for 1000 steps with 2000 atoms Performance: 3.020 ns/day, 7.946 hours/ns, 34.957 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.48 | 28.48 | 28.48 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025749 | 0.025749 | 0.025749 | 0.0 | 0.09 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.089189 | 0.089189 | 0.089189 | 0.0 | 0.31 Other | | 0.01152 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128024.0 ave 128024 max 128024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128024 Ave neighs/atom = 64.012000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.93125840752, Press = -2.4596443597127 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8439.496 -8439.496 -8507.7958 -8507.7958 264.32731 264.32731 23690.945 23690.945 742.78505 742.78505 49000 -8435.226 -8435.226 -8506.5349 -8506.5349 275.97304 275.97304 23690.948 23690.948 1145.8274 1145.8274 Loop time of 29.0956 on 1 procs for 1000 steps with 2000 atoms Performance: 2.970 ns/day, 8.082 hours/ns, 34.369 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.966 | 28.966 | 28.966 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026561 | 0.026561 | 0.026561 | 0.0 | 0.09 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.091459 | 0.091459 | 0.091459 | 0.0 | 0.31 Other | | 0.01152 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128042.0 ave 128042 max 128042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128042 Ave neighs/atom = 64.021000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.925944291585, Press = 0.310108940074927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8435.226 -8435.226 -8506.5349 -8506.5349 275.97304 275.97304 23690.948 23690.948 1145.8274 1145.8274 50000 -8438.0719 -8438.0719 -8507.53 -8507.53 268.81019 268.81019 23722.92 23722.92 -1458.4233 -1458.4233 Loop time of 28.6498 on 1 procs for 1000 steps with 2000 atoms Performance: 3.016 ns/day, 7.958 hours/ns, 34.904 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.522 | 28.522 | 28.522 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026045 | 0.026045 | 0.026045 | 0.0 | 0.09 Output | 2.23e-05 | 2.23e-05 | 2.23e-05 | 0.0 | 0.00 Modify | 0.089595 | 0.089595 | 0.089595 | 0.0 | 0.31 Other | | 0.01166 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128052.0 ave 128052 max 128052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128052 Ave neighs/atom = 64.026000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.943027359667, Press = 0.0854552995349518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8438.0719 -8438.0719 -8507.53 -8507.53 268.81019 268.81019 23722.92 23722.92 -1458.4233 -1458.4233 51000 -8437.0309 -8437.0309 -8508.2906 -8508.2906 275.78246 275.78246 23710.207 23710.207 -514.22433 -514.22433 Loop time of 28.8821 on 1 procs for 1000 steps with 2000 atoms Performance: 2.991 ns/day, 8.023 hours/ns, 34.623 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.752 | 28.752 | 28.752 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02588 | 0.02588 | 0.02588 | 0.0 | 0.09 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.092932 | 0.092932 | 0.092932 | 0.0 | 0.32 Other | | 0.01163 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128022.0 ave 128022 max 128022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128022 Ave neighs/atom = 64.011000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.949640403335, Press = -1.27473343584924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8437.0309 -8437.0309 -8508.2906 -8508.2906 275.78246 275.78246 23710.207 23710.207 -514.22433 -514.22433 52000 -8436.4326 -8436.4326 -8506.9942 -8506.9942 273.0807 273.0807 23672.91 23672.91 2180.4713 2180.4713 Loop time of 28.7309 on 1 procs for 1000 steps with 2000 atoms Performance: 3.007 ns/day, 7.981 hours/ns, 34.806 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.604 | 28.604 | 28.604 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026199 | 0.026199 | 0.026199 | 0.0 | 0.09 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.089476 | 0.089476 | 0.089476 | 0.0 | 0.31 Other | | 0.01156 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128036.0 ave 128036 max 128036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128036 Ave neighs/atom = 64.018000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.89304487259, Press = 0.420941144368084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8436.4326 -8436.4326 -8506.9942 -8506.9942 273.0807 273.0807 23672.91 23672.91 2180.4713 2180.4713 53000 -8438.8171 -8438.8171 -8507.2593 -8507.2593 264.87864 264.87864 23754.711 23754.711 -3808.3491 -3808.3491 Loop time of 28.8192 on 1 procs for 1000 steps with 2000 atoms Performance: 2.998 ns/day, 8.005 hours/ns, 34.699 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.69 | 28.69 | 28.69 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026219 | 0.026219 | 0.026219 | 0.0 | 0.09 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.09151 | 0.09151 | 0.09151 | 0.0 | 0.32 Other | | 0.01159 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128022.0 ave 128022 max 128022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128022 Ave neighs/atom = 64.011000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.884583113948, Press = 1.27983186657668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8438.8171 -8438.8171 -8507.2593 -8507.2593 264.87864 264.87864 23754.711 23754.711 -3808.3491 -3808.3491 54000 -8435.9167 -8435.9167 -8508.6547 -8508.6547 281.50359 281.50359 23725.876 23725.876 -1629.2562 -1629.2562 Loop time of 28.8203 on 1 procs for 1000 steps with 2000 atoms Performance: 2.998 ns/day, 8.006 hours/ns, 34.698 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.693 | 28.693 | 28.693 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025941 | 0.025941 | 0.025941 | 0.0 | 0.09 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.089841 | 0.089841 | 0.089841 | 0.0 | 0.31 Other | | 0.01149 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128004.0 ave 128004 max 128004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128004 Ave neighs/atom = 64.002000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.882509096842, Press = -2.02536099459541 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8435.9167 -8435.9167 -8508.6547 -8508.6547 281.50359 281.50359 23725.876 23725.876 -1629.2562 -1629.2562 55000 -8438.975 -8438.975 -8508.4802 -8508.4802 268.99208 268.99208 23674.318 23674.318 1885.3796 1885.3796 Loop time of 28.5603 on 1 procs for 1000 steps with 2000 atoms Performance: 3.025 ns/day, 7.933 hours/ns, 35.014 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.433 | 28.433 | 28.433 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025831 | 0.025831 | 0.025831 | 0.0 | 0.09 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.089561 | 0.089561 | 0.089561 | 0.0 | 0.31 Other | | 0.01154 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128010.0 ave 128010 max 128010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128010 Ave neighs/atom = 64.005000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.842604826291, Press = 0.00548808062916736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8438.975 -8438.975 -8508.4802 -8508.4802 268.99208 268.99208 23674.318 23674.318 1885.3796 1885.3796 56000 -8433.3263 -8433.3263 -8505.3109 -8505.3109 278.58783 278.58783 23719.424 23719.424 -663.36178 -663.36178 Loop time of 28.8951 on 1 procs for 1000 steps with 2000 atoms Performance: 2.990 ns/day, 8.026 hours/ns, 34.608 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.767 | 28.767 | 28.767 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026146 | 0.026146 | 0.026146 | 0.0 | 0.09 Output | 2.58e-05 | 2.58e-05 | 2.58e-05 | 0.0 | 0.00 Modify | 0.090276 | 0.090276 | 0.090276 | 0.0 | 0.31 Other | | 0.01154 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128040.0 ave 128040 max 128040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128040 Ave neighs/atom = 64.020000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.856620656613, Press = 0.6559221229768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8433.3263 -8433.3263 -8505.3109 -8505.3109 278.58783 278.58783 23719.424 23719.424 -663.36178 -663.36178 57000 -8437.0367 -8437.0367 -8506.8702 -8506.8702 270.26259 270.26259 23721.697 23721.697 -1254.6914 -1254.6914 Loop time of 28.7229 on 1 procs for 1000 steps with 2000 atoms Performance: 3.008 ns/day, 7.979 hours/ns, 34.815 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.595 | 28.595 | 28.595 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026064 | 0.026064 | 0.026064 | 0.0 | 0.09 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.089783 | 0.089783 | 0.089783 | 0.0 | 0.31 Other | | 0.01163 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128048.0 ave 128048 max 128048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128048 Ave neighs/atom = 64.024000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.880714807056, Press = -0.620887232241345 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8437.0367 -8437.0367 -8506.8702 -8506.8702 270.26259 270.26259 23721.697 23721.697 -1254.6914 -1254.6914 58000 -8433.8078 -8433.8078 -8506.1215 -8506.1215 279.86155 279.86155 23683.951 23683.951 1802.8046 1802.8046 Loop time of 28.7639 on 1 procs for 1000 steps with 2000 atoms Performance: 3.004 ns/day, 7.990 hours/ns, 34.766 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.636 | 28.636 | 28.636 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026283 | 0.026283 | 0.026283 | 0.0 | 0.09 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.089919 | 0.089919 | 0.089919 | 0.0 | 0.31 Other | | 0.01155 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128036.0 ave 128036 max 128036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128036 Ave neighs/atom = 64.018000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.902325511768, Press = -0.645316810265915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8433.8078 -8433.8078 -8506.1215 -8506.1215 279.86155 279.86155 23683.951 23683.951 1802.8046 1802.8046 59000 -8437.8668 -8437.8668 -8506.4306 -8506.4306 265.34877 265.34877 23679.972 23679.972 1774.5524 1774.5524 Loop time of 28.5115 on 1 procs for 1000 steps with 2000 atoms Performance: 3.030 ns/day, 7.920 hours/ns, 35.074 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.385 | 28.385 | 28.385 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025924 | 0.025924 | 0.025924 | 0.0 | 0.09 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.089303 | 0.089303 | 0.089303 | 0.0 | 0.31 Other | | 0.01166 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128032.0 ave 128032 max 128032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128032 Ave neighs/atom = 64.016000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.934241786624, Press = 1.87015450198236 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8437.8668 -8437.8668 -8506.4306 -8506.4306 265.34877 265.34877 23679.972 23679.972 1774.5524 1774.5524 60000 -8434.0696 -8434.0696 -8505.9394 -8505.9394 278.14347 278.14347 23745.206 23745.206 -2589.5742 -2589.5742 Loop time of 28.6668 on 1 procs for 1000 steps with 2000 atoms Performance: 3.014 ns/day, 7.963 hours/ns, 34.884 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.539 | 28.539 | 28.539 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025999 | 0.025999 | 0.025999 | 0.0 | 0.09 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.090444 | 0.090444 | 0.090444 | 0.0 | 0.32 Other | | 0.01147 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128028.0 ave 128028 max 128028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128028 Ave neighs/atom = 64.014000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.940847481292, Press = -0.27061430196955 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8434.0696 -8434.0696 -8505.9394 -8505.9394 278.14347 278.14347 23745.206 23745.206 -2589.5742 -2589.5742 61000 -8439.2782 -8439.2782 -8509.6053 -8509.6053 272.17322 272.17322 23691.37 23691.37 542.97778 542.97778 Loop time of 28.6568 on 1 procs for 1000 steps with 2000 atoms Performance: 3.015 ns/day, 7.960 hours/ns, 34.896 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.53 | 28.53 | 28.53 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02592 | 0.02592 | 0.02592 | 0.0 | 0.09 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.089733 | 0.089733 | 0.089733 | 0.0 | 0.31 Other | | 0.01148 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128028.0 ave 128028 max 128028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128028 Ave neighs/atom = 64.014000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.926681801779, Press = -0.592070389574805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8439.2782 -8439.2782 -8509.6053 -8509.6053 272.17322 272.17322 23691.37 23691.37 542.97778 542.97778 62000 -8435.2997 -8435.2997 -8506.3326 -8506.3326 274.90472 274.90472 23700.171 23700.171 511.37858 511.37858 Loop time of 28.6652 on 1 procs for 1000 steps with 2000 atoms Performance: 3.014 ns/day, 7.963 hours/ns, 34.886 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.538 | 28.538 | 28.538 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026161 | 0.026161 | 0.026161 | 0.0 | 0.09 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.089927 | 0.089927 | 0.089927 | 0.0 | 0.31 Other | | 0.01152 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128010.0 ave 128010 max 128010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128010 Ave neighs/atom = 64.005000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.904848021768, Press = 0.746520007011136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8435.2997 -8435.2997 -8506.3326 -8506.3326 274.90472 274.90472 23700.171 23700.171 511.37858 511.37858 63000 -8441.0141 -8441.0141 -8507.9435 -8507.9435 259.0234 259.0234 23722.217 23722.217 -1432.5406 -1432.5406 Loop time of 28.7032 on 1 procs for 1000 steps with 2000 atoms Performance: 3.010 ns/day, 7.973 hours/ns, 34.839 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.576 | 28.576 | 28.576 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025989 | 0.025989 | 0.025989 | 0.0 | 0.09 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.08958 | 0.08958 | 0.08958 | 0.0 | 0.31 Other | | 0.01159 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128046.0 ave 128046 max 128046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128046 Ave neighs/atom = 64.023000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.883586117106, Press = -0.479826786247319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8441.0141 -8441.0141 -8507.9435 -8507.9435 259.0234 259.0234 23722.217 23722.217 -1432.5406 -1432.5406 64000 -8434.9093 -8434.9093 -8505.179 -8505.179 271.95094 271.95094 23687.222 23687.222 1602.8183 1602.8183 Loop time of 28.5808 on 1 procs for 1000 steps with 2000 atoms Performance: 3.023 ns/day, 7.939 hours/ns, 34.988 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.454 | 28.454 | 28.454 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026041 | 0.026041 | 0.026041 | 0.0 | 0.09 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.089217 | 0.089217 | 0.089217 | 0.0 | 0.31 Other | | 0.01144 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128022.0 ave 128022 max 128022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128022 Ave neighs/atom = 64.011000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.862429075595, Press = -0.981070938755681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8434.9093 -8434.9093 -8505.179 -8505.179 271.95094 271.95094 23687.222 23687.222 1602.8183 1602.8183 65000 -8432.8733 -8432.8733 -8505.5236 -8505.5236 281.16391 281.16391 23681.91 23681.91 2010.2198 2010.2198 Loop time of 28.7992 on 1 procs for 1000 steps with 2000 atoms Performance: 3.000 ns/day, 8.000 hours/ns, 34.723 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.669 | 28.669 | 28.669 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029083 | 0.029083 | 0.029083 | 0.0 | 0.10 Output | 3.32e-05 | 3.32e-05 | 3.32e-05 | 0.0 | 0.00 Modify | 0.089886 | 0.089886 | 0.089886 | 0.0 | 0.31 Other | | 0.01155 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128038.0 ave 128038 max 128038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128038 Ave neighs/atom = 64.019000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.868605380442, Press = 2.02201436087534 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8432.8733 -8432.8733 -8505.5236 -8505.5236 281.16391 281.16391 23681.91 23681.91 2010.2198 2010.2198 66000 -8436.7007 -8436.7007 -8505.3525 -8505.3525 265.68958 265.68958 23730.065 23730.065 -1624.9863 -1624.9863 Loop time of 28.4195 on 1 procs for 1000 steps with 2000 atoms Performance: 3.040 ns/day, 7.894 hours/ns, 35.187 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.293 | 28.293 | 28.293 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025835 | 0.025835 | 0.025835 | 0.0 | 0.09 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.089367 | 0.089367 | 0.089367 | 0.0 | 0.31 Other | | 0.01149 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128052.0 ave 128052 max 128052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128052 Ave neighs/atom = 64.026000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.910551654666, Press = -0.0699276023531113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8436.7007 -8436.7007 -8505.3525 -8505.3525 265.68958 265.68958 23730.065 23730.065 -1624.9863 -1624.9863 67000 -8432.1678 -8432.1678 -8506.1543 -8506.1543 286.33546 286.33546 23696.681 23696.681 908.04698 908.04698 Loop time of 32.0683 on 1 procs for 1000 steps with 2000 atoms Performance: 2.694 ns/day, 8.908 hours/ns, 31.183 timesteps/s 90.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.938 | 31.938 | 31.938 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026292 | 0.026292 | 0.026292 | 0.0 | 0.08 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.091915 | 0.091915 | 0.091915 | 0.0 | 0.29 Other | | 0.01186 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128012.0 ave 128012 max 128012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128012 Ave neighs/atom = 64.006000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.926019167794, Press = -0.368375307901983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8432.1678 -8432.1678 -8506.1543 -8506.1543 286.33546 286.33546 23696.681 23696.681 908.04698 908.04698 68000 -8437.0117 -8437.0117 -8505.3697 -8505.3697 264.55258 264.55258 23695.595 23695.595 881.76698 881.76698 Loop time of 37.6542 on 1 procs for 1000 steps with 2000 atoms Performance: 2.295 ns/day, 10.460 hours/ns, 26.557 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.498 | 37.498 | 37.498 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026904 | 0.026904 | 0.026904 | 0.0 | 0.07 Output | 4.09e-05 | 4.09e-05 | 4.09e-05 | 0.0 | 0.00 Modify | 0.1179 | 0.1179 | 0.1179 | 0.0 | 0.31 Other | | 0.01167 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128060.0 ave 128060 max 128060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128060 Ave neighs/atom = 64.030000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.971284834825, Press = 0.938300872040018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8437.0117 -8437.0117 -8505.3697 -8505.3697 264.55258 264.55258 23695.595 23695.595 881.76698 881.76698 69000 -8433.722 -8433.722 -8505.2563 -8505.2563 276.84526 276.84526 23741.094 23741.094 -2106.5272 -2106.5272 Loop time of 37.6835 on 1 procs for 1000 steps with 2000 atoms Performance: 2.293 ns/day, 10.468 hours/ns, 26.537 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.522 | 37.522 | 37.522 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027146 | 0.027146 | 0.027146 | 0.0 | 0.07 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.12306 | 0.12306 | 0.12306 | 0.0 | 0.33 Other | | 0.01175 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128046.0 ave 128046 max 128046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128046 Ave neighs/atom = 64.023000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.997991739468, Press = -0.20339316711343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8433.722 -8433.722 -8505.2563 -8505.2563 276.84526 276.84526 23741.094 23741.094 -2106.5272 -2106.5272 70000 -8437.7137 -8437.7137 -8507.3397 -8507.3397 269.4598 269.4598 23676.562 23676.562 1902.492 1902.492 Loop time of 38.0589 on 1 procs for 1000 steps with 2000 atoms Performance: 2.270 ns/day, 10.572 hours/ns, 26.275 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.881 | 37.881 | 37.881 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027897 | 0.027897 | 0.027897 | 0.0 | 0.07 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.13804 | 0.13804 | 0.13804 | 0.0 | 0.36 Other | | 0.01179 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128024.0 ave 128024 max 128024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128024 Ave neighs/atom = 64.012000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.010502788419, Press = -0.735990685663552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8437.7137 -8437.7137 -8507.3397 -8507.3397 269.4598 269.4598 23676.562 23676.562 1902.492 1902.492 71000 -8436.1574 -8436.1574 -8507.2949 -8507.2949 275.30923 275.30923 23681.1 23681.1 1689.6552 1689.6552 Loop time of 36.8488 on 1 procs for 1000 steps with 2000 atoms Performance: 2.345 ns/day, 10.236 hours/ns, 27.138 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.688 | 36.688 | 36.688 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026568 | 0.026568 | 0.026568 | 0.0 | 0.07 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.12275 | 0.12275 | 0.12275 | 0.0 | 0.33 Other | | 0.01174 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128046.0 ave 128046 max 128046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128046 Ave neighs/atom = 64.023000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.020585303064, Press = 1.16396493142903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8436.1574 -8436.1574 -8507.2949 -8507.2949 275.30923 275.30923 23681.1 23681.1 1689.6552 1689.6552 72000 -8436.9005 -8436.9005 -8507.1369 -8507.1369 271.82237 271.82237 23737.138 23737.138 -2276.7901 -2276.7901 Loop time of 40.818 on 1 procs for 1000 steps with 2000 atoms Performance: 2.117 ns/day, 11.338 hours/ns, 24.499 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.686 | 40.686 | 40.686 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027133 | 0.027133 | 0.027133 | 0.0 | 0.07 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.090855 | 0.090855 | 0.090855 | 0.0 | 0.22 Other | | 0.01382 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128022.0 ave 128022 max 128022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128022 Ave neighs/atom = 64.011000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 23704.8938051032 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0