# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.165284737944603*${_u_distance} variable latticeconst_converted equal 4.165284737944603*1 lattice fcc ${latticeconst_converted} lattice fcc 4.1652847379446 Lattice spacing in x,y,z = 4.16528 4.16528 4.16528 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (41.6528 41.6528 41.6528) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000755072 secs variable mass_converted equal 196.96655*${_u_mass} variable mass_converted equal 196.96655*1 kim_interactions Au #=== BEGIN kim_interactions ================================== pair_style reax/c /tmp/kim-simulator-model-parameter-file-directory-XXXXXXLIOTKs/lmp_control safezone 2.0 mincap 100 pair_coeff * * /tmp/kim-simulator-model-parameter-file-directory-XXXXXXLIOTKs/ffield.reax.AuO Au Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXLIOTKs/ffield.reax.AuO with DATE: 2011-02-18 fix reaxqeq all qeq/reax 1 0.0 10.0 1.0e-6 reax/c #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 196.96655 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 72266.011377637 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 72266.011377637/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 72266.011377637/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 72266.011377637/(1*1*${_u_distance}) variable V0_metal equal 72266.011377637/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 72266.011377637*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 72266.011377637 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1000 timestep ${timestep_converted} timestep 1 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1000 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*0.986923266716013 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1000 # 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 273.15 273.15 100 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 100 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 100 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 100 iso 0 0 1000 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/23.0605480120695 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/23.0605480120695 variable T_metal equal temp/${_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/0.986923266716013 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: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 7 7 7 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off, ghost pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 618.4 | 618.4 | 618.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -342575.33 -14855.472 -345831.35 -14996.667 273.15 273.15 72266.011 72266.011 2059.5707 2086.86 1000 -339052.98 -14702.729 -342500.31 -14852.219 289.19901 289.19901 72912.058 72912.058 1394.0562 1412.5275 Loop time of 607.058 on 1 procs for 1000 steps with 4000 atoms Performance: 0.142 ns/day, 168.627 hours/ns, 1.647 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 513.27 | 513.27 | 513.27 | 0.0 | 84.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10422 | 0.10422 | 0.10422 | 0.0 | 0.02 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 93.638 | 93.638 | 93.638 | 0.0 | 15.42 Other | | 0.04882 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 977312 ave 977312 max 977312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 977312 Ave neighs/atom = 244.328 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -339052.98 -14702.729 -342500.31 -14852.219 289.19901 289.19901 72912.058 72912.058 1394.0562 1412.5275 2000 -339390.19 -14717.351 -342693.06 -14860.577 277.08082 277.08082 72907.049 72907.049 751.11888 761.0712 Loop time of 642.482 on 1 procs for 1000 steps with 4000 atoms Performance: 0.134 ns/day, 178.467 hours/ns, 1.556 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 543.44 | 543.44 | 543.44 | 0.0 | 84.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19582 | 0.19582 | 0.19582 | 0.0 | 0.03 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 98.82 | 98.82 | 98.82 | 0.0 | 15.38 Other | | 0.03048 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984183 ave 984183 max 984183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984183 Ave neighs/atom = 246.046 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -339390.19 -14717.351 -342693.06 -14860.577 277.08082 277.08082 72907.049 72907.049 751.11888 761.0712 3000 -339163.38 -14707.516 -342424.55 -14848.934 273.58177 273.58177 72916.852 72916.852 1369.1585 1387.2999 Loop time of 648.396 on 1 procs for 1000 steps with 4000 atoms Performance: 0.133 ns/day, 180.110 hours/ns, 1.542 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 547.6 | 547.6 | 547.6 | 0.0 | 84.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15649 | 0.15649 | 0.15649 | 0.0 | 0.02 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 100.58 | 100.58 | 100.58 | 0.0 | 15.51 Other | | 0.05632 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983872 ave 983872 max 983872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983872 Ave neighs/atom = 245.968 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -339163.38 -14707.516 -342424.55 -14848.934 273.58177 273.58177 72916.852 72916.852 1369.1585 1387.2999 4000 -339397.74 -14717.679 -342642.9 -14858.402 272.23874 272.23874 72984.206 72984.206 -597.79278 -605.71353 Loop time of 634.095 on 1 procs for 1000 steps with 4000 atoms Performance: 0.136 ns/day, 176.137 hours/ns, 1.577 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 535.03 | 535.03 | 535.03 | 0.0 | 84.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18577 | 0.18577 | 0.18577 | 0.0 | 0.03 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 98.837 | 98.837 | 98.837 | 0.0 | 15.59 Other | | 0.04335 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984282 ave 984282 max 984282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984282 Ave neighs/atom = 246.071 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -339397.74 -14717.679 -342642.9 -14858.402 272.23874 272.23874 72984.206 72984.206 -597.79278 -605.71353 5000 -339212.74 -14709.656 -342391.77 -14847.512 266.69141 266.69141 73042.71 73042.71 -923.47351 -935.70954 Loop time of 638.731 on 1 procs for 1000 steps with 4000 atoms Performance: 0.135 ns/day, 177.425 hours/ns, 1.566 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 539.75 | 539.75 | 539.75 | 0.0 | 84.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12159 | 0.12159 | 0.12159 | 0.0 | 0.02 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 98.817 | 98.817 | 98.817 | 0.0 | 15.47 Other | | 0.04292 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983755 ave 983755 max 983755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983755 Ave neighs/atom = 245.939 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 276.971131277125, Press = 221.930854181976 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -339212.74 -14709.656 -342391.77 -14847.512 266.69141 266.69141 73042.71 73042.71 -923.47351 -935.70954 6000 -339319.44 -14714.284 -342533.17 -14853.644 269.60201 269.60201 72959.419 72959.419 245.99514 249.25458 Loop time of 660.698 on 1 procs for 1000 steps with 4000 atoms Performance: 0.131 ns/day, 183.527 hours/ns, 1.514 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 558.21 | 558.21 | 558.21 | 0.0 | 84.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19118 | 0.19118 | 0.19118 | 0.0 | 0.03 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 102.26 | 102.26 | 102.26 | 0.0 | 15.48 Other | | 0.03015 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983716 ave 983716 max 983716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983716 Ave neighs/atom = 245.929 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.434810747024, Press = 43.5436240732855 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -339319.44 -14714.284 -342533.17 -14853.644 269.60201 269.60201 72959.419 72959.419 245.99514 249.25458 7000 -339272.47 -14712.247 -342469.12 -14850.867 268.16968 268.16968 73062.466 73062.466 -1534.5392 -1554.8718 Loop time of 648.061 on 1 procs for 1000 steps with 4000 atoms Performance: 0.133 ns/day, 180.017 hours/ns, 1.543 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 546.58 | 546.58 | 546.58 | 0.0 | 84.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13356 | 0.13356 | 0.13356 | 0.0 | 0.02 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 101.28 | 101.28 | 101.28 | 0.0 | 15.63 Other | | 0.06894 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983823 ave 983823 max 983823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983823 Ave neighs/atom = 245.956 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.134101599388, Press = 12.6123302407957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -339272.47 -14712.247 -342469.12 -14850.867 268.16968 268.16968 73062.466 73062.466 -1534.5392 -1554.8718 8000 -339315.78 -14714.125 -342558.44 -14854.74 272.02898 272.02898 73053.29 73053.29 -1566.9384 -1587.7004 Loop time of 633.911 on 1 procs for 1000 steps with 4000 atoms Performance: 0.136 ns/day, 176.086 hours/ns, 1.578 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 534.27 | 534.27 | 534.27 | 0.0 | 84.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19312 | 0.19312 | 0.19312 | 0.0 | 0.03 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 99.421 | 99.421 | 99.421 | 0.0 | 15.68 Other | | 0.03016 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983684 ave 983684 max 983684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983684 Ave neighs/atom = 245.921 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.236156200312, Press = 5.25116909928967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -339315.78 -14714.125 -342558.44 -14854.74 272.02898 272.02898 73053.29 73053.29 -1566.9384 -1587.7004 9000 -339265.68 -14711.952 -342549.39 -14854.347 275.47327 275.47327 73052.344 73052.344 -1464.4512 -1483.8552 Loop time of 667.845 on 1 procs for 1000 steps with 4000 atoms Performance: 0.129 ns/day, 185.513 hours/ns, 1.497 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 563.83 | 563.83 | 563.83 | 0.0 | 84.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1964 | 0.1964 | 0.1964 | 0.0 | 0.03 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 103.73 | 103.73 | 103.73 | 0.0 | 15.53 Other | | 0.08893 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983641 ave 983641 max 983641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983641 Ave neighs/atom = 245.91 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.585626325666, Press = 8.75566924733476 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -339265.68 -14711.952 -342549.39 -14854.347 275.47327 275.47327 73052.344 73052.344 -1464.4512 -1483.8552 10000 -339268.58 -14712.078 -342590.54 -14856.132 278.6816 278.6816 72914.703 72914.703 961.11665 973.85145 Loop time of 651.496 on 1 procs for 1000 steps with 4000 atoms Performance: 0.133 ns/day, 180.971 hours/ns, 1.535 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 550.52 | 550.52 | 550.52 | 0.0 | 84.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10187 | 0.10187 | 0.10187 | 0.0 | 0.02 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 100.81 | 100.81 | 100.81 | 0.0 | 15.47 Other | | 0.05711 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983328 ave 983328 max 983328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983328 Ave neighs/atom = 245.832 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.529741040346, Press = 3.23986239768956 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -339268.58 -14712.078 -342590.54 -14856.132 278.6816 278.6816 72914.703 72914.703 961.11665 973.85145 11000 -339311.98 -14713.96 -342560.82 -14854.843 272.54805 272.54805 72937.102 72937.102 610.18107 618.26597 Loop time of 612.734 on 1 procs for 1000 steps with 4000 atoms Performance: 0.141 ns/day, 170.204 hours/ns, 1.632 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 517.94 | 517.94 | 517.94 | 0.0 | 84.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17336 | 0.17336 | 0.17336 | 0.0 | 0.03 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 94.579 | 94.579 | 94.579 | 0.0 | 15.44 Other | | 0.04317 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984003 ave 984003 max 984003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984003 Ave neighs/atom = 246.001 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.432408993224, Press = -2.2493801317469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -339311.98 -14713.96 -342560.82 -14854.843 272.54805 272.54805 72937.102 72937.102 610.18107 618.26597 12000 -339169.52 -14707.782 -342395.44 -14847.672 270.62491 270.62491 72919.862 72919.862 1386.9758 1405.3532 Loop time of 668.782 on 1 procs for 1000 steps with 4000 atoms Performance: 0.129 ns/day, 185.773 hours/ns, 1.495 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 564.95 | 564.95 | 564.95 | 0.0 | 84.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17067 | 0.17067 | 0.17067 | 0.0 | 0.03 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 103.62 | 103.62 | 103.62 | 0.0 | 15.49 Other | | 0.04267 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983805 ave 983805 max 983805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983805 Ave neighs/atom = 245.951 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.530568971672, Press = 5.41111751032519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -339169.52 -14707.782 -342395.44 -14847.672 270.62491 270.62491 72919.862 72919.862 1386.9758 1405.3532 13000 -339270.55 -14712.164 -342466.41 -14850.749 268.10299 268.10299 72915.714 72915.714 1203.899 1219.8507 Loop time of 642.873 on 1 procs for 1000 steps with 4000 atoms Performance: 0.134 ns/day, 178.576 hours/ns, 1.556 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 542.72 | 542.72 | 542.72 | 0.0 | 84.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14553 | 0.14553 | 0.14553 | 0.0 | 0.02 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 99.894 | 99.894 | 99.894 | 0.0 | 15.54 Other | | 0.1123 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984285 ave 984285 max 984285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984285 Ave neighs/atom = 246.071 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.531202957761, Press = 6.79045854903016 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -339270.55 -14712.164 -342466.41 -14850.749 268.10299 268.10299 72915.714 72915.714 1203.899 1219.8507 14000 -339315.4 -14714.108 -342541.63 -14854.011 270.65094 270.65094 72915.125 72915.125 986.13357 999.19984 Loop time of 641.984 on 1 procs for 1000 steps with 4000 atoms Performance: 0.135 ns/day, 178.329 hours/ns, 1.558 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 541.57 | 541.57 | 541.57 | 0.0 | 84.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12956 | 0.12956 | 0.12956 | 0.0 | 0.02 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 100.21 | 100.21 | 100.21 | 0.0 | 15.61 Other | | 0.0798 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984319 ave 984319 max 984319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984319 Ave neighs/atom = 246.08 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.4487407146, Press = 6.68812017524115 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -339315.4 -14714.108 -342541.63 -14854.011 270.65094 270.65094 72915.125 72915.125 986.13357 999.19984 15000 -339303.23 -14713.581 -342538.56 -14853.878 271.41442 271.41442 72986.714 72986.714 -314.21974 -318.38315 Loop time of 633.664 on 1 procs for 1000 steps with 4000 atoms Performance: 0.136 ns/day, 176.018 hours/ns, 1.578 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 535.7 | 535.7 | 535.7 | 0.0 | 84.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1238 | 0.1238 | 0.1238 | 0.0 | 0.02 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 97.799 | 97.799 | 97.799 | 0.0 | 15.43 Other | | 0.04376 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984148 ave 984148 max 984148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984148 Ave neighs/atom = 246.037 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.311490658629, Press = 5.02481710476389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -339303.23 -14713.581 -342538.56 -14853.878 271.41442 271.41442 72986.714 72986.714 -314.21974 -318.38315 16000 -339353.16 -14715.746 -342576.87 -14855.539 270.43962 270.43962 72951.595 72951.595 219.86398 222.77718 Loop time of 645.128 on 1 procs for 1000 steps with 4000 atoms Performance: 0.134 ns/day, 179.202 hours/ns, 1.550 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 544.11 | 544.11 | 544.11 | 0.0 | 84.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11809 | 0.11809 | 0.11809 | 0.0 | 0.02 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 100.83 | 100.83 | 100.83 | 0.0 | 15.63 Other | | 0.06962 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983838 ave 983838 max 983838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983838 Ave neighs/atom = 245.959 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.155976377246, Press = 3.534352285918 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -339353.16 -14715.746 -342576.87 -14855.539 270.43962 270.43962 72951.595 72951.595 219.86398 222.77718 17000 -339289.48 -14712.984 -342517.77 -14852.976 270.82436 270.82436 72991.608 72991.608 -265.64773 -269.16756 Loop time of 648.893 on 1 procs for 1000 steps with 4000 atoms Performance: 0.133 ns/day, 180.248 hours/ns, 1.541 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 547.52 | 547.52 | 547.52 | 0.0 | 84.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13331 | 0.13331 | 0.13331 | 0.0 | 0.02 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 101.21 | 101.21 | 101.21 | 0.0 | 15.60 Other | | 0.03051 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983960 ave 983960 max 983960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983960 Ave neighs/atom = 245.99 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.174539510131, Press = 4.9961984030833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -339289.48 -14712.984 -342517.77 -14852.976 270.82436 270.82436 72991.608 72991.608 -265.64773 -269.16756 18000 -339212.51 -14709.646 -342571.12 -14855.289 281.75628 281.75628 73004.391 73004.391 -584.94754 -592.69809 Loop time of 606.395 on 1 procs for 1000 steps with 4000 atoms Performance: 0.142 ns/day, 168.443 hours/ns, 1.649 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 511.84 | 511.84 | 511.84 | 0.0 | 84.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14025 | 0.14025 | 0.14025 | 0.0 | 0.02 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 94.368 | 94.368 | 94.368 | 0.0 | 15.56 Other | | 0.04296 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983714 ave 983714 max 983714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983714 Ave neighs/atom = 245.929 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.261794583763, Press = 2.46072975123077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -339212.51 -14709.646 -342571.12 -14855.289 281.75628 281.75628 73004.391 73004.391 -584.94754 -592.69809 19000 -339213.25 -14709.678 -342541.06 -14853.986 279.17322 279.17322 72993.147 72993.147 -311.74529 -315.87592 Loop time of 623.996 on 1 procs for 1000 steps with 4000 atoms Performance: 0.138 ns/day, 173.332 hours/ns, 1.603 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 526.86 | 526.86 | 526.86 | 0.0 | 84.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17017 | 0.17017 | 0.17017 | 0.0 | 0.03 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 96.855 | 96.855 | 96.855 | 0.0 | 15.52 Other | | 0.1085 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983827 ave 983827 max 983827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983827 Ave neighs/atom = 245.957 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.412925615213, Press = 3.41362014977789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -339213.25 -14709.678 -342541.06 -14853.986 279.17322 279.17322 72993.147 72993.147 -311.74529 -315.87592 20000 -339382.78 -14717.03 -342576.07 -14855.504 267.88755 267.88755 72972.352 72972.352 -173.01416 -175.30659 Loop time of 598.41 on 1 procs for 1000 steps with 4000 atoms Performance: 0.144 ns/day, 166.225 hours/ns, 1.671 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 505.13 | 505.13 | 505.13 | 0.0 | 84.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13704 | 0.13704 | 0.13704 | 0.0 | 0.02 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 93.082 | 93.082 | 93.082 | 0.0 | 15.55 Other | | 0.05625 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983841 ave 983841 max 983841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983841 Ave neighs/atom = 245.96 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.356664175158, Press = 3.78914532393667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -339382.78 -14717.03 -342576.07 -14855.504 267.88755 267.88755 72972.352 72972.352 -173.01415 -175.30659 21000 -339300.12 -14713.445 -342548.18 -14854.295 272.4828 272.4828 72951.963 72951.963 348.54931 353.16759 Loop time of 565.345 on 1 procs for 1000 steps with 4000 atoms Performance: 0.153 ns/day, 157.040 hours/ns, 1.769 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 477.18 | 477.18 | 477.18 | 0.0 | 84.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15415 | 0.15415 | 0.15415 | 0.0 | 0.03 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 87.985 | 87.985 | 87.985 | 0.0 | 15.56 Other | | 0.02996 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983774 ave 983774 max 983774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983774 Ave neighs/atom = 245.944 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.342777425893, Press = 4.07347998118335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -339300.12 -14713.445 -342548.18 -14854.295 272.4828 272.4828 72951.963 72951.963 348.54931 353.16759 22000 -339287 -14712.877 -342596.33 -14856.383 277.62214 277.62214 73047.177 73047.177 -1496.2536 -1516.079 Loop time of 549.238 on 1 procs for 1000 steps with 4000 atoms Performance: 0.157 ns/day, 152.566 hours/ns, 1.821 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 463.81 | 463.81 | 463.81 | 0.0 | 84.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18134 | 0.18134 | 0.18134 | 0.0 | 0.03 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 85.219 | 85.219 | 85.219 | 0.0 | 15.52 Other | | 0.02991 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984086 ave 984086 max 984086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984086 Ave neighs/atom = 246.022 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.389530467234, Press = 3.17994732535846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -339287 -14712.877 -342596.33 -14856.383 277.62214 277.62214 73047.177 73047.177 -1496.2536 -1516.079 23000 -339203.58 -14709.259 -342489.46 -14851.748 275.6549 275.6549 73029.684 73029.684 -898.82102 -910.7304 Loop time of 543.768 on 1 procs for 1000 steps with 4000 atoms Performance: 0.159 ns/day, 151.047 hours/ns, 1.839 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 458.93 | 458.93 | 458.93 | 0.0 | 84.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13705 | 0.13705 | 0.13705 | 0.0 | 0.03 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 84.648 | 84.648 | 84.648 | 0.0 | 15.57 Other | | 0.05612 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983568 ave 983568 max 983568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983568 Ave neighs/atom = 245.892 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.488251047061, Press = 1.33178066961565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -339203.58 -14709.259 -342489.46 -14851.748 275.6549 275.6549 73029.684 73029.684 -898.82102 -910.7304 24000 -339370.72 -14716.507 -342585.04 -14855.893 269.65171 269.65171 73000.928 73000.928 -687.14529 -696.24997 Loop time of 553.088 on 1 procs for 1000 steps with 4000 atoms Performance: 0.156 ns/day, 153.636 hours/ns, 1.808 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 467.82 | 467.82 | 467.82 | 0.0 | 84.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17885 | 0.17885 | 0.17885 | 0.0 | 0.03 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 85.058 | 85.058 | 85.058 | 0.0 | 15.38 Other | | 0.03054 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983905 ave 983905 max 983905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983905 Ave neighs/atom = 245.976 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.457337343594, Press = 1.93101827052375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -339370.72 -14716.507 -342585.04 -14855.893 269.65171 269.65171 73000.928 73000.928 -687.14529 -696.24997 25000 -339264.34 -14711.894 -342459.07 -14850.431 268.00914 268.00914 72946.429 72946.429 636.93765 645.37707 Loop time of 562.175 on 1 procs for 1000 steps with 4000 atoms Performance: 0.154 ns/day, 156.160 hours/ns, 1.779 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 473.77 | 473.77 | 473.77 | 0.0 | 84.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12008 | 0.12008 | 0.12008 | 0.0 | 0.02 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 88.198 | 88.198 | 88.198 | 0.0 | 15.69 Other | | 0.0831 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983710 ave 983710 max 983710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983710 Ave neighs/atom = 245.928 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.423667044633, Press = 2.86322452661253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -339264.34 -14711.894 -342459.07 -14850.431 268.00914 268.00914 72946.429 72946.429 636.93765 645.37707 26000 -339320.56 -14714.332 -342558.73 -14854.752 271.65198 271.65198 73000.387 73000.387 -625.68488 -633.9752 Loop time of 518.045 on 1 procs for 1000 steps with 4000 atoms Performance: 0.167 ns/day, 143.901 hours/ns, 1.930 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 437.29 | 437.29 | 437.29 | 0.0 | 84.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089433 | 0.089433 | 0.089433 | 0.0 | 0.02 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 80.624 | 80.624 | 80.624 | 0.0 | 15.56 Other | | 0.04268 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984295 ave 984295 max 984295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984295 Ave neighs/atom = 246.074 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.423102504359, Press = 2.8854122056891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -339320.56 -14714.332 -342558.73 -14854.752 271.65198 271.65198 73000.387 73000.387 -625.68488 -633.9752 27000 -339240.52 -14710.861 -342519.05 -14853.032 275.03836 275.03836 72958.054 72958.054 314.12276 318.28489 Loop time of 531.982 on 1 procs for 1000 steps with 4000 atoms Performance: 0.162 ns/day, 147.773 hours/ns, 1.880 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 448.45 | 448.45 | 448.45 | 0.0 | 84.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12881 | 0.12881 | 0.12881 | 0.0 | 0.02 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 83.368 | 83.368 | 83.368 | 0.0 | 15.67 Other | | 0.03105 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983850 ave 983850 max 983850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983850 Ave neighs/atom = 245.963 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.404791833294, Press = 2.32204054421661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -339240.52 -14710.861 -342519.05 -14853.032 275.03836 275.03836 72958.054 72958.054 314.12276 318.28489 28000 -339289.93 -14713.004 -342551.46 -14854.437 273.61204 273.61204 72896.933 72896.933 1316.3073 1333.7484 Loop time of 527.648 on 1 procs for 1000 steps with 4000 atoms Performance: 0.164 ns/day, 146.569 hours/ns, 1.895 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 445.06 | 445.06 | 445.06 | 0.0 | 84.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11038 | 0.11038 | 0.11038 | 0.0 | 0.02 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 82.42 | 82.42 | 82.42 | 0.0 | 15.62 Other | | 0.05744 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984249 ave 984249 max 984249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984249 Ave neighs/atom = 246.062 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.33945097465, Press = 2.0455929581765 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -339289.93 -14713.004 -342551.46 -14854.437 273.61204 273.61204 72896.933 72896.933 1316.3073 1333.7484 29000 -339320.27 -14714.319 -342554.39 -14854.564 271.31294 271.31294 72957.702 72957.702 173.57941 175.87934 Loop time of 539.578 on 1 procs for 1000 steps with 4000 atoms Performance: 0.160 ns/day, 149.883 hours/ns, 1.853 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 454.7 | 454.7 | 454.7 | 0.0 | 84.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17503 | 0.17503 | 0.17503 | 0.0 | 0.03 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 84.67 | 84.67 | 84.67 | 0.0 | 15.69 Other | | 0.02946 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984029 ave 984029 max 984029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984029 Ave neighs/atom = 246.007 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.37027646487, Press = 1.2680275307851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -339320.27 -14714.319 -342554.39 -14854.564 271.31294 271.31294 72957.702 72957.702 173.57941 175.87934 30000 -339204.76 -14709.311 -342500.92 -14852.245 276.51723 276.51723 73046.49 73046.49 -1255.5898 -1272.2263 Loop time of 528.216 on 1 procs for 1000 steps with 4000 atoms Performance: 0.164 ns/day, 146.727 hours/ns, 1.893 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 446.98 | 446.98 | 446.98 | 0.0 | 84.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098006 | 0.098006 | 0.098006 | 0.0 | 0.02 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 81.091 | 81.091 | 81.091 | 0.0 | 15.35 Other | | 0.04298 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983741 ave 983741 max 983741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983741 Ave neighs/atom = 245.935 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.379300929504, Press = 2.13060979887474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -339204.76 -14709.311 -342500.92 -14852.245 276.51723 276.51723 73046.49 73046.49 -1255.5898 -1272.2263 31000 -339242.26 -14710.937 -342492.76 -14851.892 272.68733 272.68733 73026.947 73026.947 -877.03532 -888.65604 Loop time of 521.005 on 1 procs for 1000 steps with 4000 atoms Performance: 0.166 ns/day, 144.724 hours/ns, 1.919 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 439.81 | 439.81 | 439.81 | 0.0 | 84.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092231 | 0.092231 | 0.092231 | 0.0 | 0.02 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 81.072 | 81.072 | 81.072 | 0.0 | 15.56 Other | | 0.02972 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983747 ave 983747 max 983747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983747 Ave neighs/atom = 245.937 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.410390520439, Press = 1.32149717241872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -339242.26 -14710.937 -342492.76 -14851.892 272.68733 272.68733 73026.947 73026.947 -877.03532 -888.65604 32000 -339261.57 -14711.774 -342506.07 -14852.469 272.18439 272.18439 72999.267 72999.267 -414.7395 -420.2348 Loop time of 524.148 on 1 procs for 1000 steps with 4000 atoms Performance: 0.165 ns/day, 145.597 hours/ns, 1.908 timesteps/s 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 442.59 | 442.59 | 442.59 | 0.0 | 84.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17802 | 0.17802 | 0.17802 | 0.0 | 0.03 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 81.348 | 81.348 | 81.348 | 0.0 | 15.52 Other | | 0.02982 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983549 ave 983549 max 983549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983549 Ave neighs/atom = 245.887 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.379206638059, Press = 0.616470849443557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -339261.57 -14711.774 -342506.07 -14852.469 272.18439 272.18439 72999.267 72999.267 -414.7395 -420.23479 33000 -339322.98 -14714.437 -342547.19 -14854.252 270.48151 270.48151 73012.174 73012.174 -790.3047 -800.77624 Loop time of 516.714 on 1 procs for 1000 steps with 4000 atoms Performance: 0.167 ns/day, 143.532 hours/ns, 1.935 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 435.96 | 435.96 | 435.96 | 0.0 | 84.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10813 | 0.10813 | 0.10813 | 0.0 | 0.02 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 80.621 | 80.621 | 80.621 | 0.0 | 15.60 Other | | 0.02949 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983821 ave 983821 max 983821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983821 Ave neighs/atom = 245.955 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.378716407111, Press = 1.23591877555244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -339322.98 -14714.437 -342547.19 -14854.252 270.48151 270.48151 73012.174 73012.174 -790.3047 -800.77624 34000 -339180.85 -14708.274 -342403.06 -14848.002 270.31345 270.31345 72997.882 72997.882 -138.67173 -140.50913 Loop time of 524.528 on 1 procs for 1000 steps with 4000 atoms Performance: 0.165 ns/day, 145.702 hours/ns, 1.906 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 443.77 | 443.77 | 443.77 | 0.0 | 84.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1161 | 0.1161 | 0.1161 | 0.0 | 0.02 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 80.612 | 80.612 | 80.612 | 0.0 | 15.37 Other | | 0.02985 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983651 ave 983651 max 983651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983651 Ave neighs/atom = 245.913 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.435277886427, Press = 1.33504838490467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -339180.85 -14708.274 -342403.06 -14848.002 270.31345 270.31345 72997.882 72997.882 -138.67173 -140.50913 35000 -339290.61 -14713.033 -342606.88 -14856.84 278.20426 278.20426 72973.495 72973.495 -153.05025 -155.07817 Loop time of 526.733 on 1 procs for 1000 steps with 4000 atoms Performance: 0.164 ns/day, 146.315 hours/ns, 1.898 timesteps/s 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 444.33 | 444.33 | 444.33 | 0.0 | 84.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11655 | 0.11655 | 0.11655 | 0.0 | 0.02 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 82.254 | 82.254 | 82.254 | 0.0 | 15.62 Other | | 0.02993 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983844 ave 983844 max 983844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983844 Ave neighs/atom = 245.961 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.444983192863, Press = 0.574585840749073 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -339290.61 -14713.033 -342606.88 -14856.84 278.20426 278.20426 72973.495 72973.495 -153.05025 -155.07817 36000 -339357.64 -14715.94 -342587.96 -14856.02 270.99465 270.99465 72956.94 72956.94 65.967908 66.841983 Loop time of 526.816 on 1 procs for 1000 steps with 4000 atoms Performance: 0.164 ns/day, 146.338 hours/ns, 1.898 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 445.76 | 445.76 | 445.76 | 0.0 | 84.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10308 | 0.10308 | 0.10308 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 80.911 | 80.911 | 80.911 | 0.0 | 15.36 Other | | 0.04338 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983787 ave 983787 max 983787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983787 Ave neighs/atom = 245.947 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.428323445759, Press = 0.314812524774454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -339357.64 -14715.94 -342587.96 -14856.02 270.99465 270.99465 72956.94 72956.94 65.967909 66.841984 37000 -339284.8 -14712.781 -342489.42 -14851.747 268.83804 268.83804 72957.894 72957.894 336.10271 340.55607 Loop time of 524.901 on 1 procs for 1000 steps with 4000 atoms Performance: 0.165 ns/day, 145.806 hours/ns, 1.905 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 443.75 | 443.75 | 443.75 | 0.0 | 84.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15186 | 0.15186 | 0.15186 | 0.0 | 0.03 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 80.961 | 80.961 | 80.961 | 0.0 | 15.42 Other | | 0.04299 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984028 ave 984028 max 984028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984028 Ave neighs/atom = 246.007 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.418127098029, Press = 1.13482723815097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -339284.8 -14712.781 -342489.42 -14851.747 268.83804 268.83804 72957.894 72957.894 336.10271 340.55607 38000 -339322.83 -14714.43 -342553.89 -14854.543 271.05619 271.05619 72971.992 72971.992 -64.317637 -65.169846 Loop time of 515.907 on 1 procs for 1000 steps with 4000 atoms Performance: 0.167 ns/day, 143.308 hours/ns, 1.938 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 435.45 | 435.45 | 435.45 | 0.0 | 84.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10103 | 0.10103 | 0.10103 | 0.0 | 0.02 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 80.329 | 80.329 | 80.329 | 0.0 | 15.57 Other | | 0.03001 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983804 ave 983804 max 983804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983804 Ave neighs/atom = 245.951 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.431268931877, Press = 1.137689249293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -339322.83 -14714.43 -342553.89 -14854.543 271.05619 271.05619 72971.992 72971.992 -64.317637 -65.169845 39000 -339202.05 -14709.193 -342546.65 -14854.229 280.58155 280.58155 72985.728 72985.728 -233.06969 -236.15787 Loop time of 528.459 on 1 procs for 1000 steps with 4000 atoms Performance: 0.163 ns/day, 146.794 hours/ns, 1.892 timesteps/s 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 446.44 | 446.44 | 446.44 | 0.0 | 84.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17272 | 0.17272 | 0.17272 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 81.814 | 81.814 | 81.814 | 0.0 | 15.48 Other | | 0.03381 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983915 ave 983915 max 983915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983915 Ave neighs/atom = 245.979 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.472730704652, Press = 1.16720724255973 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -339202.05 -14709.193 -342546.65 -14854.229 280.58155 280.58155 72985.728 72985.728 -233.06969 -236.15787 40000 -339333.01 -14714.872 -342557.55 -14854.701 270.509 270.509 73016.923 73016.923 -923.29227 -935.52589 Loop time of 529.277 on 1 procs for 1000 steps with 4000 atoms Performance: 0.163 ns/day, 147.021 hours/ns, 1.889 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 446.33 | 446.33 | 446.33 | 0.0 | 84.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14205 | 0.14205 | 0.14205 | 0.0 | 0.03 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 82.774 | 82.774 | 82.774 | 0.0 | 15.64 Other | | 0.03022 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983725 ave 983725 max 983725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983725 Ave neighs/atom = 245.931 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.487925688783, Press = 1.441830433827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -339333.01 -14714.872 -342557.55 -14854.701 270.509 270.509 73016.923 73016.923 -923.29227 -935.52589 41000 -339258.45 -14711.639 -342567.66 -14855.14 277.61264 277.61264 72996.317 72996.317 -480.8241 -487.19502 Loop time of 517.398 on 1 procs for 1000 steps with 4000 atoms Performance: 0.167 ns/day, 143.722 hours/ns, 1.933 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 436.39 | 436.39 | 436.39 | 0.0 | 84.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14157 | 0.14157 | 0.14157 | 0.0 | 0.03 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 80.806 | 80.806 | 80.806 | 0.0 | 15.62 Other | | 0.05634 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983701 ave 983701 max 983701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983701 Ave neighs/atom = 245.925 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.452930316582, Press = 1.13905184488898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -339258.45 -14711.639 -342567.66 -14855.14 277.61264 277.61264 72996.317 72996.317 -480.8241 -487.19502 42000 -339326.41 -14714.585 -342623.99 -14857.582 276.63673 276.63673 72963.316 72963.316 -105.18848 -106.58223 Loop time of 530.539 on 1 procs for 1000 steps with 4000 atoms Performance: 0.163 ns/day, 147.372 hours/ns, 1.885 timesteps/s 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 447.72 | 447.72 | 447.72 | 0.0 | 84.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13375 | 0.13375 | 0.13375 | 0.0 | 0.03 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 82.645 | 82.645 | 82.645 | 0.0 | 15.58 Other | | 0.04339 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983822 ave 983822 max 983822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983822 Ave neighs/atom = 245.956 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.418302229139, Press = 0.324703021528341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -339326.41 -14714.585 -342623.99 -14857.582 276.63673 276.63673 72963.316 72963.316 -105.18848 -106.58222 43000 -339289.56 -14712.988 -342484.59 -14851.538 268.03354 268.03354 72993.142 72993.142 -290.73165 -294.58384 Loop time of 519.536 on 1 procs for 1000 steps with 4000 atoms Performance: 0.166 ns/day, 144.315 hours/ns, 1.925 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 438.09 | 438.09 | 438.09 | 0.0 | 84.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17006 | 0.17006 | 0.17006 | 0.0 | 0.03 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 81.234 | 81.234 | 81.234 | 0.0 | 15.64 Other | | 0.04294 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983596 ave 983596 max 983596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983596 Ave neighs/atom = 245.899 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.39473214129, Press = -0.103926120999225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -339289.56 -14712.988 -342484.59 -14851.538 268.03354 268.03354 72993.142 72993.142 -290.73165 -294.58384 44000 -339372.22 -14716.572 -342570.59 -14855.267 268.31377 268.31377 72967.491 72967.491 -63.374019 -64.213725 Loop time of 527.864 on 1 procs for 1000 steps with 4000 atoms Performance: 0.164 ns/day, 146.629 hours/ns, 1.894 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 445.94 | 445.94 | 445.94 | 0.0 | 84.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14529 | 0.14529 | 0.14529 | 0.0 | 0.03 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 81.738 | 81.738 | 81.738 | 0.0 | 15.48 Other | | 0.04321 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983898 ave 983898 max 983898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983898 Ave neighs/atom = 245.975 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.40494016883, Press = -0.682033340825754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -339372.22 -14716.572 -342570.59 -14855.267 268.31377 268.31377 72967.491 72967.491 -63.374019 -64.213725 45000 -339297.55 -14713.334 -342531.69 -14853.58 271.31438 271.31438 72959.006 72959.006 227.98108 231.00183 Loop time of 515.948 on 1 procs for 1000 steps with 4000 atoms Performance: 0.167 ns/day, 143.319 hours/ns, 1.938 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 435.98 | 435.98 | 435.98 | 0.0 | 84.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10357 | 0.10357 | 0.10357 | 0.0 | 0.02 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 79.822 | 79.822 | 79.822 | 0.0 | 15.47 Other | | 0.04312 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983851 ave 983851 max 983851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983851 Ave neighs/atom = 245.963 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.35288917198, Press = 0.327599986473347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -339297.55 -14713.334 -342531.69 -14853.58 271.31438 271.31438 72959.006 72959.006 227.98108 231.00183 46000 -339237.15 -14710.715 -342491.7 -14851.846 273.02683 273.02683 72950.052 72950.052 463.82849 469.97421 Loop time of 524.528 on 1 procs for 1000 steps with 4000 atoms Performance: 0.165 ns/day, 145.702 hours/ns, 1.906 timesteps/s 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 442.83 | 442.83 | 442.83 | 0.0 | 84.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14266 | 0.14266 | 0.14266 | 0.0 | 0.03 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 81.53 | 81.53 | 81.53 | 0.0 | 15.54 Other | | 0.02991 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983855 ave 983855 max 983855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983855 Ave neighs/atom = 245.964 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.368631678456, Press = 0.555923385240161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -339237.15 -14710.715 -342491.7 -14851.846 273.02683 273.02683 72950.052 72950.052 463.82849 469.97421 47000 -339290.39 -14713.024 -342495.16 -14851.996 268.85096 268.85096 72909.865 72909.865 1248.2583 1264.7977 Loop time of 528.604 on 1 procs for 1000 steps with 4000 atoms Performance: 0.163 ns/day, 146.835 hours/ns, 1.892 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 446.76 | 446.76 | 446.76 | 0.0 | 84.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091886 | 0.091886 | 0.091886 | 0.0 | 0.02 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 81.702 | 81.702 | 81.702 | 0.0 | 15.46 Other | | 0.05148 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984131 ave 984131 max 984131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984131 Ave neighs/atom = 246.033 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.374017256512, Press = 0.921025698819491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -339290.39 -14713.024 -342495.16 -14851.996 268.85096 268.85096 72909.865 72909.865 1248.2583 1264.7977 48000 -339248.07 -14711.189 -342510.96 -14852.681 273.72639 273.72639 72914.237 72914.237 1096.7502 1111.2822 Loop time of 520.957 on 1 procs for 1000 steps with 4000 atoms Performance: 0.166 ns/day, 144.710 hours/ns, 1.920 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 440.79 | 440.79 | 440.79 | 0.0 | 84.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12911 | 0.12911 | 0.12911 | 0.0 | 0.02 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 80.005 | 80.005 | 80.005 | 0.0 | 15.36 Other | | 0.03025 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984191 ave 984191 max 984191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984191 Ave neighs/atom = 246.048 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.361661767359, Press = 0.682269855683734 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -339248.07 -14711.189 -342510.96 -14852.681 273.72639 273.72639 72914.237 72914.237 1096.7502 1111.2822 49000 -339283.43 -14712.722 -342549.54 -14854.354 273.9968 273.9968 72890.427 72890.427 1454.2964 1473.5659 Loop time of 510.772 on 1 procs for 1000 steps with 4000 atoms Performance: 0.169 ns/day, 141.881 hours/ns, 1.958 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 431.3 | 431.3 | 431.3 | 0.0 | 84.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14893 | 0.14893 | 0.14893 | 0.0 | 0.03 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 79.267 | 79.267 | 79.267 | 0.0 | 15.52 Other | | 0.05526 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984094 ave 984094 max 984094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984094 Ave neighs/atom = 246.024 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.395330596432, Press = 0.866774684005133 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -339283.43 -14712.722 -342549.54 -14854.354 273.9968 273.9968 72890.427 72890.427 1454.2964 1473.5659 50000 -339281.42 -14712.635 -342542.76 -14854.06 273.59598 273.59598 72872.236 72872.236 1810.829 1834.8225 Loop time of 572.759 on 1 procs for 1000 steps with 4000 atoms Performance: 0.151 ns/day, 159.100 hours/ns, 1.746 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 482.98 | 482.98 | 482.98 | 0.0 | 84.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14335 | 0.14335 | 0.14335 | 0.0 | 0.03 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Modify | 89.564 | 89.564 | 89.564 | 0.0 | 15.64 Other | | 0.07374 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984180 ave 984180 max 984180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984180 Ave neighs/atom = 246.045 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.380053295407, Press = 1.36763538079692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -339281.42 -14712.635 -342542.76 -14854.06 273.59598 273.59598 72872.236 72872.236 1810.829 1834.8225 51000 -339231.79 -14710.482 -342598.23 -14856.465 282.41362 282.41362 72936.172 72936.172 505.07828 511.77057 Loop time of 623.416 on 1 procs for 1000 steps with 4000 atoms Performance: 0.139 ns/day, 173.171 hours/ns, 1.604 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 525.14 | 525.14 | 525.14 | 0.0 | 84.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17826 | 0.17826 | 0.17826 | 0.0 | 0.03 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.00 Modify | 98.069 | 98.069 | 98.069 | 0.0 | 15.73 Other | | 0.0292 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984392 ave 984392 max 984392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984392 Ave neighs/atom = 246.098 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.393881591125, Press = 1.00742220554196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -339231.79 -14710.482 -342598.23 -14856.465 282.41362 282.41362 72936.172 72936.172 505.07828 511.77057 52000 -339328.99 -14714.698 -342573.16 -14855.378 272.15566 272.15566 72945.971 72945.971 341.85838 346.388 Loop time of 635.939 on 1 procs for 1000 steps with 4000 atoms Performance: 0.136 ns/day, 176.650 hours/ns, 1.572 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 535.34 | 535.34 | 535.34 | 0.0 | 84.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088855 | 0.088855 | 0.088855 | 0.0 | 0.01 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 100.45 | 100.45 | 100.45 | 0.0 | 15.80 Other | | 0.05503 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983931 ave 983931 max 983931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983931 Ave neighs/atom = 245.983 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.400321513649, Press = 0.892403296224696 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -339328.99 -14714.698 -342573.16 -14855.378 272.15566 272.15566 72945.971 72945.971 341.85838 346.38801 53000 -339272.19 -14712.234 -342527.59 -14853.402 273.09858 273.09858 72983.012 72983.012 -230.21998 -233.27039 Loop time of 625.413 on 1 procs for 1000 steps with 4000 atoms Performance: 0.138 ns/day, 173.726 hours/ns, 1.599 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 527.5 | 527.5 | 527.5 | 0.0 | 84.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19055 | 0.19055 | 0.19055 | 0.0 | 0.03 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 97.695 | 97.695 | 97.695 | 0.0 | 15.62 Other | | 0.02913 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983996 ave 983996 max 983996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983996 Ave neighs/atom = 245.999 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.385459207611, Press = 0.966275271312412 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -339272.19 -14712.234 -342527.59 -14853.402 273.09858 273.09858 72983.012 72983.012 -230.21998 -233.27039 54000 -339309.08 -14713.834 -342589.69 -14856.095 275.21259 275.21259 72899.585 72899.585 1199.8615 1215.7596 Loop time of 616.357 on 1 procs for 1000 steps with 4000 atoms Performance: 0.140 ns/day, 171.210 hours/ns, 1.622 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 519.97 | 519.97 | 519.97 | 0.0 | 84.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1197 | 0.1197 | 0.1197 | 0.0 | 0.02 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 96.242 | 96.242 | 96.242 | 0.0 | 15.61 Other | | 0.02913 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983844 ave 983844 max 983844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983844 Ave neighs/atom = 245.961 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.358349709809, Press = 1.32839259070877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -339309.08 -14713.834 -342589.69 -14856.095 275.21259 275.21259 72899.585 72899.585 1199.8615 1215.7596 55000 -339237.48 -14710.73 -342513.47 -14852.79 274.82493 274.82493 72908.981 72908.981 1191.3731 1207.1588 Loop time of 647.094 on 1 procs for 1000 steps with 4000 atoms Performance: 0.134 ns/day, 179.748 hours/ns, 1.545 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 545.19 | 545.19 | 545.19 | 0.0 | 84.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14378 | 0.14378 | 0.14378 | 0.0 | 0.02 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 101.72 | 101.72 | 101.72 | 0.0 | 15.72 Other | | 0.0419 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984128 ave 984128 max 984128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984128 Ave neighs/atom = 246.032 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.36401846653, Press = 1.4887720138881 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -339237.48 -14710.73 -342513.47 -14852.79 274.82493 274.82493 72908.981 72908.981 1191.3731 1207.1588 56000 -339335.97 -14715 -342549.69 -14854.36 269.60158 269.60158 72964.251 72964.251 50.818925 51.492276 Loop time of 637.872 on 1 procs for 1000 steps with 4000 atoms Performance: 0.135 ns/day, 177.187 hours/ns, 1.568 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 537.34 | 537.34 | 537.34 | 0.0 | 84.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19021 | 0.19021 | 0.19021 | 0.0 | 0.03 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 100.3 | 100.3 | 100.3 | 0.0 | 15.72 Other | | 0.04282 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984125 ave 984125 max 984125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984125 Ave neighs/atom = 246.031 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.366690363148, Press = 0.819057736854806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -339335.97 -14715 -342549.69 -14854.36 269.60158 269.60158 72964.251 72964.251 50.818925 51.492276 57000 -339256.82 -14711.568 -342461.85 -14850.551 268.87192 268.87192 73002.363 73002.363 -368.04804 -372.92467 Loop time of 649.209 on 1 procs for 1000 steps with 4000 atoms Performance: 0.133 ns/day, 180.336 hours/ns, 1.540 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 548.98 | 548.98 | 548.98 | 0.0 | 84.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20164 | 0.20164 | 0.20164 | 0.0 | 0.03 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 99.988 | 99.988 | 99.988 | 0.0 | 15.40 Other | | 0.04245 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984019 ave 984019 max 984019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984019 Ave neighs/atom = 246.005 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.394209814245, Press = 0.732189764393757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -339256.82 -14711.568 -342461.85 -14850.551 268.87192 268.87192 73002.363 73002.363 -368.04804 -372.92467 58000 -339294.94 -14713.221 -342548.63 -14854.314 272.95414 272.95414 73006.999 73006.999 -708.59713 -717.98604 Loop time of 644.98 on 1 procs for 1000 steps with 4000 atoms Performance: 0.134 ns/day, 179.161 hours/ns, 1.550 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 544.33 | 544.33 | 544.33 | 0.0 | 84.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15511 | 0.15511 | 0.15511 | 0.0 | 0.02 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 100.43 | 100.43 | 100.43 | 0.0 | 15.57 Other | | 0.06857 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983736 ave 983736 max 983736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983736 Ave neighs/atom = 245.934 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.396093662488, Press = 1.10640361663624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -339294.94 -14713.221 -342548.63 -14854.314 272.95414 272.95414 73006.999 73006.999 -708.59713 -717.98604 59000 -339315.4 -14714.108 -342502.54 -14852.316 267.37175 267.37175 73071.903 73071.903 -1825.0516 -1849.2336 Loop time of 641.209 on 1 procs for 1000 steps with 4000 atoms Performance: 0.135 ns/day, 178.114 hours/ns, 1.560 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 540.57 | 540.57 | 540.57 | 0.0 | 84.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18011 | 0.18011 | 0.18011 | 0.0 | 0.03 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 100.4 | 100.4 | 100.4 | 0.0 | 15.66 Other | | 0.05521 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983878 ave 983878 max 983878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983878 Ave neighs/atom = 245.97 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.412550401785, Press = 1.37704899626643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -339315.4 -14714.108 -342502.54 -14852.316 267.37175 267.37175 73071.903 73071.903 -1825.0516 -1849.2336 60000 -339281.93 -14712.657 -342545.19 -14854.165 273.75694 273.75694 72998.123 72998.123 -496.49255 -503.07108 Loop time of 630.041 on 1 procs for 1000 steps with 4000 atoms Performance: 0.137 ns/day, 175.012 hours/ns, 1.587 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 531.67 | 531.67 | 531.67 | 0.0 | 84.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11423 | 0.11423 | 0.11423 | 0.0 | 0.02 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 98.191 | 98.191 | 98.191 | 0.0 | 15.58 Other | | 0.06188 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983958 ave 983958 max 983958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983958 Ave neighs/atom = 245.989 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.410944714749, Press = 0.995824486257041 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -339281.93 -14712.657 -342545.19 -14854.165 273.75694 273.75694 72998.123 72998.123 -496.49255 -503.07107 61000 -339374.93 -14716.69 -342597.37 -14856.428 270.33337 270.33337 72960.292 72960.292 -53.560763 -54.270444 Loop time of 634.738 on 1 procs for 1000 steps with 4000 atoms Performance: 0.136 ns/day, 176.316 hours/ns, 1.575 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 535.87 | 535.87 | 535.87 | 0.0 | 84.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13756 | 0.13756 | 0.13756 | 0.0 | 0.02 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 98.663 | 98.663 | 98.663 | 0.0 | 15.54 Other | | 0.06836 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983923 ave 983923 max 983923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983923 Ave neighs/atom = 245.981 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.39631447676, Press = 0.791808284757094 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -339374.93 -14716.69 -342597.37 -14856.428 270.33337 270.33337 72960.292 72960.292 -53.560763 -54.270443 62000 -339260.06 -14711.709 -342551.96 -14854.459 276.16029 276.16029 72962.822 72962.822 119.14003 120.71864 Loop time of 637.253 on 1 procs for 1000 steps with 4000 atoms Performance: 0.136 ns/day, 177.015 hours/ns, 1.569 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 537.16 | 537.16 | 537.16 | 0.0 | 84.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13971 | 0.13971 | 0.13971 | 0.0 | 0.02 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 99.92 | 99.92 | 99.92 | 0.0 | 15.68 Other | | 0.03169 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983965 ave 983965 max 983965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983965 Ave neighs/atom = 245.991 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.374379704878, Press = 0.323257760589419 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -339260.06 -14711.709 -342551.96 -14854.459 276.16029 276.16029 72962.822 72962.822 119.14003 120.71864 63000 -339368.32 -14716.403 -342613.25 -14857.116 272.21903 272.21903 72961.062 72961.062 -70.899527 -71.838946 Loop time of 638.362 on 1 procs for 1000 steps with 4000 atoms Performance: 0.135 ns/day, 177.323 hours/ns, 1.567 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 538.23 | 538.23 | 538.23 | 0.0 | 84.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14784 | 0.14784 | 0.14784 | 0.0 | 0.02 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 99.885 | 99.885 | 99.885 | 0.0 | 15.65 Other | | 0.09798 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983659 ave 983659 max 983659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983659 Ave neighs/atom = 245.915 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.349327043527, Press = 0.504368545717324 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -339368.32 -14716.403 -342613.25 -14857.116 272.21903 272.21903 72961.062 72961.062 -70.899527 -71.838946 64000 -339294.1 -14713.184 -342501.14 -14852.255 269.04144 269.04144 72954.135 72954.135 368.52415 373.40709 Loop time of 638.527 on 1 procs for 1000 steps with 4000 atoms Performance: 0.135 ns/day, 177.369 hours/ns, 1.566 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 538 | 538 | 538 | 0.0 | 84.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17833 | 0.17833 | 0.17833 | 0.0 | 0.03 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 100.28 | 100.28 | 100.28 | 0.0 | 15.71 Other | | 0.06781 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983616 ave 983616 max 983616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983616 Ave neighs/atom = 245.904 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.345830092437, Press = 0.548940563517065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -339294.1 -14713.184 -342501.14 -14852.255 269.04144 269.04144 72954.135 72954.135 368.52415 373.40709 65000 -339243.33 -14710.983 -342533.91 -14853.676 276.04933 276.04933 72946.555 72946.555 443.59435 449.47198 Loop time of 640.974 on 1 procs for 1000 steps with 4000 atoms Performance: 0.135 ns/day, 178.048 hours/ns, 1.560 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 540.44 | 540.44 | 540.44 | 0.0 | 84.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15282 | 0.15282 | 0.15282 | 0.0 | 0.02 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 100.35 | 100.35 | 100.35 | 0.0 | 15.66 Other | | 0.02916 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984006 ave 984006 max 984006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984006 Ave neighs/atom = 246.001 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.324758789332, Press = 0.849533964941121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -339243.33 -14710.983 -342533.91 -14853.676 276.04933 276.04933 72946.555 72946.555 443.59435 449.47198 66000 -339354.42 -14715.801 -342563.95 -14854.979 269.24979 269.24979 72949.123 72949.123 281.71756 285.45031 Loop time of 639.06 on 1 procs for 1000 steps with 4000 atoms Performance: 0.135 ns/day, 177.517 hours/ns, 1.565 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 538.92 | 538.92 | 538.92 | 0.0 | 84.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19717 | 0.19717 | 0.19717 | 0.0 | 0.03 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 99.902 | 99.902 | 99.902 | 0.0 | 15.63 Other | | 0.04241 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983550 ave 983550 max 983550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983550 Ave neighs/atom = 245.887 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.315646039827, Press = 1.0220722000985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -339354.42 -14715.801 -342563.95 -14854.979 269.24979 269.24979 72949.123 72949.123 281.71756 285.45032 67000 -339206.89 -14709.403 -342516.93 -14852.94 277.6824 277.6824 72937.327 72937.327 685.58854 694.67259 Loop time of 646.151 on 1 procs for 1000 steps with 4000 atoms Performance: 0.134 ns/day, 179.486 hours/ns, 1.548 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 544.49 | 544.49 | 544.49 | 0.0 | 84.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17123 | 0.17123 | 0.17123 | 0.0 | 0.03 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 101.42 | 101.42 | 101.42 | 0.0 | 15.70 Other | | 0.06852 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983949 ave 983949 max 983949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983949 Ave neighs/atom = 245.987 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.330399751389, Press = 1.20116136218625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -339206.89 -14709.403 -342516.93 -14852.94 277.6824 277.6824 72937.327 72937.327 685.58854 694.67259 68000 -339280.07 -14712.576 -342563.77 -14854.971 275.47147 275.47147 72916.288 72916.288 979.54624 992.52523 Loop time of 618.658 on 1 procs for 1000 steps with 4000 atoms Performance: 0.140 ns/day, 171.850 hours/ns, 1.616 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 521.83 | 521.83 | 521.83 | 0.0 | 84.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19169 | 0.19169 | 0.19169 | 0.0 | 0.03 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 96.581 | 96.581 | 96.581 | 0.0 | 15.61 Other | | 0.0583 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984029 ave 984029 max 984029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984029 Ave neighs/atom = 246.007 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.327664233869, Press = 0.790334607508621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -339280.07 -14712.576 -342563.77 -14854.971 275.47147 275.47147 72916.288 72916.288 979.54624 992.52523 69000 -339220.3 -14709.984 -342496.79 -14852.066 274.86712 274.86712 72967.093 72967.093 162.91228 165.07086 Loop time of 642.115 on 1 procs for 1000 steps with 4000 atoms Performance: 0.135 ns/day, 178.365 hours/ns, 1.557 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 541.54 | 541.54 | 541.54 | 0.0 | 84.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15854 | 0.15854 | 0.15854 | 0.0 | 0.02 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 100.38 | 100.38 | 100.38 | 0.0 | 15.63 Other | | 0.04232 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984317 ave 984317 max 984317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984317 Ave neighs/atom = 246.079 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.339452528259, Press = 0.666540192393332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -339220.3 -14709.984 -342496.79 -14852.066 274.86712 274.86712 72967.093 72967.093 162.91228 165.07086 70000 -339361.51 -14716.108 -342515.76 -14852.889 264.61228 264.61228 72919.138 72919.138 935.92738 948.32842 Loop time of 620.548 on 1 procs for 1000 steps with 4000 atoms Performance: 0.139 ns/day, 172.374 hours/ns, 1.611 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 523.57 | 523.57 | 523.57 | 0.0 | 84.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18203 | 0.18203 | 0.18203 | 0.0 | 0.03 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 96.749 | 96.749 | 96.749 | 0.0 | 15.59 Other | | 0.04368 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984054 ave 984054 max 984054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984054 Ave neighs/atom = 246.013 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.328821312688, Press = 0.629695152949912 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -339361.51 -14716.108 -342515.76 -14852.889 264.61228 264.61228 72919.138 72919.138 935.92738 948.32842 71000 -339325.55 -14714.548 -342558.5 -14854.742 271.21426 271.21426 72925.062 72925.062 742.18862 752.02262 Loop time of 648.814 on 1 procs for 1000 steps with 4000 atoms Performance: 0.133 ns/day, 180.226 hours/ns, 1.541 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 546.7 | 546.7 | 546.7 | 0.0 | 84.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13478 | 0.13478 | 0.13478 | 0.0 | 0.02 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 101.93 | 101.93 | 101.93 | 0.0 | 15.71 Other | | 0.0419 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984034 ave 984034 max 984034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984034 Ave neighs/atom = 246.008 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.323408090418, Press = 1.06186309775486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -339325.55 -14714.548 -342558.5 -14854.742 271.21426 271.21426 72925.062 72925.062 742.18862 752.02262 72000 -339117.09 -14705.509 -342481.35 -14851.397 282.23017 282.23017 72954.118 72954.118 571.72546 579.30082 Loop time of 624.192 on 1 procs for 1000 steps with 4000 atoms Performance: 0.138 ns/day, 173.387 hours/ns, 1.602 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 526.54 | 526.54 | 526.54 | 0.0 | 84.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1481 | 0.1481 | 0.1481 | 0.0 | 0.02 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 97.475 | 97.475 | 97.475 | 0.0 | 15.62 Other | | 0.02918 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983683 ave 983683 max 983683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983683 Ave neighs/atom = 245.921 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.321879601925, Press = 0.894286922348665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -339117.09 -14705.509 -342481.35 -14851.397 282.23017 282.23017 72954.118 72954.118 571.72546 579.30082 73000 -339341.76 -14715.251 -342568.52 -14855.177 270.69545 270.69545 72950.626 72950.626 301.54271 305.53815 Loop time of 620.9 on 1 procs for 1000 steps with 4000 atoms Performance: 0.139 ns/day, 172.472 hours/ns, 1.611 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 523.23 | 523.23 | 523.23 | 0.0 | 84.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19108 | 0.19108 | 0.19108 | 0.0 | 0.03 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 97.446 | 97.446 | 97.446 | 0.0 | 15.69 Other | | 0.02935 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984089 ave 984089 max 984089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984089 Ave neighs/atom = 246.022 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.337859346097, Press = 0.732267522428118 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -339341.76 -14715.251 -342568.52 -14855.177 270.69545 270.69545 72950.626 72950.626 301.54271 305.53815 74000 -339271.11 -14712.187 -342515.95 -14852.897 272.21222 272.21222 72979.007 72979.007 -62.145441 -62.968868 Loop time of 628.824 on 1 procs for 1000 steps with 4000 atoms Performance: 0.137 ns/day, 174.673 hours/ns, 1.590 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 530.42 | 530.42 | 530.42 | 0.0 | 84.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13901 | 0.13901 | 0.13901 | 0.0 | 0.02 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 98.206 | 98.206 | 98.206 | 0.0 | 15.62 Other | | 0.05535 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984089 ave 984089 max 984089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984089 Ave neighs/atom = 246.022 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.327816745766, Press = 0.556100491505215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -339271.11 -14712.187 -342515.95 -14852.897 272.21222 272.21222 72979.007 72979.007 -62.14544 -62.968867 75000 -339342.23 -14715.272 -342622.69 -14857.526 275.20067 275.20067 72936.449 72936.449 468.13885 474.34169 Loop time of 644.448 on 1 procs for 1000 steps with 4000 atoms Performance: 0.134 ns/day, 179.013 hours/ns, 1.552 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 543.32 | 543.32 | 543.32 | 0.0 | 84.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19749 | 0.19749 | 0.19749 | 0.0 | 0.03 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 100.84 | 100.84 | 100.84 | 0.0 | 15.65 Other | | 0.0851 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983773 ave 983773 max 983773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983773 Ave neighs/atom = 245.943 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.293652716039, Press = 0.576764924077283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -339342.23 -14715.272 -342622.69 -14857.526 275.20067 275.20067 72936.449 72936.449 468.13885 474.34169 76000 -339247.94 -14711.183 -342510.36 -14852.655 273.68703 273.68703 72897.995 72897.995 1467.165 1486.605 Loop time of 626.012 on 1 procs for 1000 steps with 4000 atoms Performance: 0.138 ns/day, 173.892 hours/ns, 1.597 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 527.17 | 527.17 | 527.17 | 0.0 | 84.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11303 | 0.11303 | 0.11303 | 0.0 | 0.02 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 98.672 | 98.672 | 98.672 | 0.0 | 15.76 Other | | 0.05239 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983750 ave 983750 max 983750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983750 Ave neighs/atom = 245.938 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.287701444946, Press = 0.928257403922234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -339247.94 -14711.183 -342510.36 -14852.655 273.68703 273.68703 72897.995 72897.995 1467.165 1486.605 77000 -339350.3 -14715.622 -342593.25 -14856.249 272.05327 272.05327 72932.512 72932.512 588.73287 596.53358 Loop time of 654.438 on 1 procs for 1000 steps with 4000 atoms Performance: 0.132 ns/day, 181.788 hours/ns, 1.528 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 551.89 | 551.89 | 551.89 | 0.0 | 84.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15104 | 0.15104 | 0.15104 | 0.0 | 0.02 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 102.37 | 102.37 | 102.37 | 0.0 | 15.64 Other | | 0.02902 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984058 ave 984058 max 984058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984058 Ave neighs/atom = 246.014 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.273529186752, Press = 0.530425112506871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -339350.3 -14715.622 -342593.25 -14856.249 272.05327 272.05327 72932.512 72932.512 588.73287 596.53358 78000 -339385.51 -14717.149 -342575.63 -14855.485 267.62132 267.62132 72910.686 72910.686 983.25127 996.27935 Loop time of 627.686 on 1 procs for 1000 steps with 4000 atoms Performance: 0.138 ns/day, 174.357 hours/ns, 1.593 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 529.36 | 529.36 | 529.36 | 0.0 | 84.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16449 | 0.16449 | 0.16449 | 0.0 | 0.03 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 98.118 | 98.118 | 98.118 | 0.0 | 15.63 Other | | 0.04207 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984136 ave 984136 max 984136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984136 Ave neighs/atom = 246.034 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.282018652008, Press = 0.378638835259307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -339385.51 -14717.149 -342575.63 -14855.485 267.62132 267.62132 72910.686 72910.686 983.25127 996.27935 79000 -339257.29 -14711.588 -342499.56 -14852.186 271.99633 271.99633 72868.161 72868.161 2027.2741 2054.1355 Loop time of 618.652 on 1 procs for 1000 steps with 4000 atoms Performance: 0.140 ns/day, 171.848 hours/ns, 1.616 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 520.46 | 520.46 | 520.46 | 0.0 | 84.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12393 | 0.12393 | 0.12393 | 0.0 | 0.02 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 98.034 | 98.034 | 98.034 | 0.0 | 15.85 Other | | 0.02912 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984079 ave 984079 max 984079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984079 Ave neighs/atom = 246.02 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.27328467812, Press = 0.862147134149883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -339257.29 -14711.588 -342499.56 -14852.186 271.99633 271.99633 72868.161 72868.161 2027.2741 2054.1355 80000 -339294.88 -14713.218 -342554.51 -14854.57 273.45325 273.45325 72919.19 72919.19 944.10446 956.61385 Loop time of 632.557 on 1 procs for 1000 steps with 4000 atoms Performance: 0.137 ns/day, 175.710 hours/ns, 1.581 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 532.1 | 532.1 | 532.1 | 0.0 | 84.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17187 | 0.17187 | 0.17187 | 0.0 | 0.03 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 100.25 | 100.25 | 100.25 | 0.0 | 15.85 Other | | 0.02888 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984234 ave 984234 max 984234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984234 Ave neighs/atom = 246.059 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.274877344859, Press = 0.619898909176415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -339294.88 -14713.218 -342554.51 -14854.57 273.45325 273.45325 72919.19 72919.19 944.10446 956.61385 81000 -339184.3 -14708.423 -342460.93 -14850.511 274.87944 274.87944 72955.976 72955.976 513.58252 520.38749 Loop time of 628.753 on 1 procs for 1000 steps with 4000 atoms Performance: 0.137 ns/day, 174.654 hours/ns, 1.590 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 528.7 | 528.7 | 528.7 | 0.0 | 84.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15262 | 0.15262 | 0.15262 | 0.0 | 0.02 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 99.857 | 99.857 | 99.857 | 0.0 | 15.88 Other | | 0.04227 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983996 ave 983996 max 983996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983996 Ave neighs/atom = 245.999 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.282902715578, Press = 0.657673549632992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -339184.3 -14708.423 -342460.93 -14850.511 274.87944 274.87944 72955.976 72955.976 513.58252 520.38749 82000 -339262.45 -14711.812 -342571.24 -14855.295 277.57752 277.57752 72937.498 72937.498 565.35487 572.84582 Loop time of 636.923 on 1 procs for 1000 steps with 4000 atoms Performance: 0.136 ns/day, 176.923 hours/ns, 1.570 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 537.15 | 537.15 | 537.15 | 0.0 | 84.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11253 | 0.11253 | 0.11253 | 0.0 | 0.02 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 99.625 | 99.625 | 99.625 | 0.0 | 15.64 Other | | 0.03426 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983922 ave 983922 max 983922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983922 Ave neighs/atom = 245.981 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.305295213788, Press = 0.83636709062687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -339262.45 -14711.812 -342571.24 -14855.295 277.57752 277.57752 72937.498 72937.498 565.35487 572.84582 83000 -339256.65 -14711.56 -342523.46 -14853.223 274.05588 274.05588 72954.192 72954.192 351.01934 355.67035 Loop time of 651.227 on 1 procs for 1000 steps with 4000 atoms Performance: 0.133 ns/day, 180.896 hours/ns, 1.536 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 548.59 | 548.59 | 548.59 | 0.0 | 84.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16566 | 0.16566 | 0.16566 | 0.0 | 0.03 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 102.41 | 102.41 | 102.41 | 0.0 | 15.73 Other | | 0.06513 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984014 ave 984014 max 984014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984014 Ave neighs/atom = 246.004 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.300295999667, Press = 0.560703850942303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -339256.65 -14711.56 -342523.46 -14853.223 274.05588 274.05588 72954.192 72954.192 351.01934 355.67035 84000 -339278.16 -14712.493 -342524.49 -14853.267 272.33709 272.33709 72994.372 72994.372 -404.66873 -410.03059 Loop time of 616.35 on 1 procs for 1000 steps with 4000 atoms Performance: 0.140 ns/day, 171.208 hours/ns, 1.622 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 519.37 | 519.37 | 519.37 | 0.0 | 84.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15548 | 0.15548 | 0.15548 | 0.0 | 0.03 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 96.769 | 96.769 | 96.769 | 0.0 | 15.70 Other | | 0.05975 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983945 ave 983945 max 983945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983945 Ave neighs/atom = 245.986 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.299814189435, Press = 0.831761199559095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -339278.16 -14712.493 -342524.49 -14853.267 272.33709 272.33709 72994.372 72994.372 -404.66873 -410.03059 85000 -339289.15 -14712.97 -342587.76 -14856.011 276.7233 276.7233 73025.487 73025.487 -1093.8624 -1108.3561 Loop time of 626.881 on 1 procs for 1000 steps with 4000 atoms Performance: 0.138 ns/day, 174.134 hours/ns, 1.595 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 528.5 | 528.5 | 528.5 | 0.0 | 84.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15357 | 0.15357 | 0.15357 | 0.0 | 0.02 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 98.184 | 98.184 | 98.184 | 0.0 | 15.66 Other | | 0.04209 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 984116 ave 984116 max 984116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 984116 Ave neighs/atom = 246.029 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.320802356697, Press = 0.767933293745096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -339289.15 -14712.97 -342587.76 -14856.011 276.7233 276.7233 73025.487 73025.487 -1093.8624 -1108.3561 86000 -339261.69 -14711.779 -342505.23 -14852.432 272.10301 272.10301 73003.043 73003.043 -479.95897 -486.31842 Loop time of 622.85 on 1 procs for 1000 steps with 4000 atoms Performance: 0.139 ns/day, 173.014 hours/ns, 1.606 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 524.85 | 524.85 | 524.85 | 0.0 | 84.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12743 | 0.12743 | 0.12743 | 0.0 | 0.02 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 97.84 | 97.84 | 97.84 | 0.0 | 15.71 Other | | 0.02947 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983655 ave 983655 max 983655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983655 Ave neighs/atom = 245.914 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.310923395911, Press = 0.546132119382482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -339261.69 -14711.779 -342505.23 -14852.432 272.10301 272.10301 73003.043 73003.043 -479.95896 -486.31842 87000 -339298.14 -14713.36 -342556.31 -14854.647 273.33043 273.33043 72995.891 72995.891 -502.99081 -509.65543 Loop time of 633.961 on 1 procs for 1000 steps with 4000 atoms Performance: 0.136 ns/day, 176.100 hours/ns, 1.577 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 534.18 | 534.18 | 534.18 | 0.0 | 84.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10521 | 0.10521 | 0.10521 | 0.0 | 0.02 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 99.639 | 99.639 | 99.639 | 0.0 | 15.72 Other | | 0.04218 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983910 ave 983910 max 983910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983910 Ave neighs/atom = 245.977 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.30961174682, Press = 0.464929266961926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -339298.14 -14713.36 -342556.31 -14854.647 273.33043 273.33043 72995.891 72995.891 -502.9908 -509.65543 88000 -339214.95 -14709.752 -342528.93 -14853.46 278.01297 278.01297 72989.578 72989.578 -286.31855 -290.11227 Loop time of 644.036 on 1 procs for 1000 steps with 4000 atoms Performance: 0.134 ns/day, 178.899 hours/ns, 1.553 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 543.46 | 543.46 | 543.46 | 0.0 | 84.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17083 | 0.17083 | 0.17083 | 0.0 | 0.03 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 100.35 | 100.35 | 100.35 | 0.0 | 15.58 Other | | 0.05304 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983758 ave 983758 max 983758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983758 Ave neighs/atom = 245.94 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.308750537247, Press = 0.462423436993141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -339214.95 -14709.752 -342528.93 -14853.46 278.01297 278.01297 72989.578 72989.578 -286.31855 -290.11227 89000 -339334.01 -14714.915 -342534.64 -14853.708 268.50279 268.50279 73034.601 73034.601 -1214.1214 -1230.2085 Loop time of 628.999 on 1 procs for 1000 steps with 4000 atoms Performance: 0.137 ns/day, 174.722 hours/ns, 1.590 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 530.07 | 530.07 | 530.07 | 0.0 | 84.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17697 | 0.17697 | 0.17697 | 0.0 | 0.03 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 98.717 | 98.717 | 98.717 | 0.0 | 15.69 Other | | 0.03787 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983979 ave 983979 max 983979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983979 Ave neighs/atom = 245.995 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.30601792004, Press = 0.369430120606588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -339334.01 -14714.915 -342534.64 -14853.708 268.50279 268.50279 73034.601 73034.601 -1214.1214 -1230.2085 90000 -339350.69 -14715.639 -342583.16 -14855.812 271.17396 271.17396 73081.282 73081.282 -2157.5703 -2186.1581 Loop time of 639.274 on 1 procs for 1000 steps with 4000 atoms Performance: 0.135 ns/day, 177.576 hours/ns, 1.564 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 539.18 | 539.18 | 539.18 | 0.0 | 84.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15349 | 0.15349 | 0.15349 | 0.0 | 0.02 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 99.913 | 99.913 | 99.913 | 0.0 | 15.63 Other | | 0.03166 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983631 ave 983631 max 983631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983631 Ave neighs/atom = 245.908 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.311331549035, Press = 0.339226432840768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 618.6 | 618.6 | 618.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -339350.69 -14715.639 -342583.16 -14855.812 271.17396 271.17396 73081.282 73081.282 -2157.5703 -2186.1581 91000 -339248.52 -14711.208 -342535.92 -14853.763 275.78274 275.78274 73034.548 73034.548 -1097.1832 -1111.7209 Loop time of 632.128 on 1 procs for 1000 steps with 4000 atoms Performance: 0.137 ns/day, 175.591 hours/ns, 1.582 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 532.33 | 532.33 | 532.33 | 0.0 | 84.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16885 | 0.16885 | 0.16885 | 0.0 | 0.03 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 99.578 | 99.578 | 99.578 | 0.0 | 15.75 Other | | 0.05522 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 983155 ave 983155 max 983155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 983155 Ave neighs/atom = 245.789 Neighbor list builds = 0 Dangerous builds = 0 if "${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 72970.7520052432 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0