# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.438187837600708*${_u_distance}
variable latticeconst_converted equal 3.438187837600708*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.43818783760071
Lattice spacing in x,y,z = 3.4381878 3.4381878 3.4381878
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (34.381878 34.381878 34.381878)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0 0 0) to (34.381878 34.381878 34.381878)
  create_atoms CPU = 0.000 seconds

variable mass_converted equal 6.941*${_u_mass}
variable mass_converted equal 6.941*1

kim_interactions Li

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

kim interactions Li
#=== BEGIN kim interactions ==================================
variable kim_update equal 0
variable kim_periodic equal 1
pair_style reax/c NULL safezone 2.0 mincap 100
pair_coeff * * /tmp/kim-shared-library-parameter-file-directory-XXXXXXhvLyaP/ffield_LiS_PCCP2015.txt Li
WARNING: Van der Waals parameters for element LI indicate inner wall+shielding, but earlier atoms indicate a different van der Waals method. This may cause division-by-zero errors. Keeping van der Waals setting for earlier atoms. (src/REAXFF/reaxff_ffield.cpp:251)
fix reaxqeq all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 6.941

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 40643.2846693283    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 40643.2846693283/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 40643.2846693283/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 40643.2846693283/(1*1*${_u_distance})
variable      V0_metal equal 40643.2846693283/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 40643.2846693283*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 40643.2846693283 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 100               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 100               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 100               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 100               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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6

@Article{tadmor:elliott:2011,
 author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
 title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
 journal = {{JOM}},
 year =    2011,
 volume =  63,
 number =  17,
 pages =   {17},
 doi =     {10.1007/s11837-011-0102-6}
}

- OpenKIM potential: https://openkim.org/cite/SM_058492438145_000#item-citation

- pair reaxff command:

@Article{Aktulga12,
 author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
 title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
 journal = {Parallel Computing},
 year =    2012,
 volume =  38,
 pages =   {245--259}
}

- fix qeq/reaxff command:

@Article{Aktulga12,
 author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
 title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
 journal = {Parallel Computing},
 year =    2012,
 volume =  38,
 pages =   {245--259}
}

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

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 = 6 6 6
  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: full/ghost/bin/3d
      bin: standard
  (2) fix qeq/reax, perpetual, copy from (1)
      attributes: half, newton off
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 247.6 | 247.6 | 247.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -73542.56      -3189.1072     -75408.508     -3270.0224      313.15         313.15         40643.285      40643.285      2098.6537      2126.4608    
      1000  -71442.384     -3098.035      -73271.473     -3177.3518      306.96425      306.96425      40392.394      40392.394      418.71994      424.26798    
Loop time of 231.935 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.373 ns/day, 64.427 hours/ns, 4.312 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    | 209.06     | 209.06     | 209.06     |   0.0 | 90.14
Neigh   | 0.12825    | 0.12825    | 0.12825    |   0.0 |  0.06
Comm    | 0.030052   | 0.030052   | 0.030052   |   0.0 |  0.01
Output  | 0.00013368 | 0.00013368 | 0.00013368 |   0.0 |  0.00
Modify  | 22.707     | 22.707     | 22.707     |   0.0 |  9.79
Other   |            | 0.01106    |            |       |  0.00

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7795 ave        7795 max        7795 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         463654 ave      463654 max      463654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 463654
Ave neighs/atom = 231.827
Neighbor list builds = 2
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 248.6 | 248.6 | 248.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -71442.384     -3098.035      -73271.473     -3177.3518      306.96425      306.96425      40392.394      40392.394      418.71994      424.26798    
      2000  -71539.984     -3102.2673     -73461.175     -3185.578       322.42115      322.42115      40751.48       40751.48      -762.97909     -773.08856    
Loop time of 332.111 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.260 ns/day, 92.253 hours/ns, 3.011 timesteps/s
44.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 296.25     | 296.25     | 296.25     |   0.0 | 89.20
Neigh   | 3.1267     | 3.1267     | 3.1267     |   0.0 |  0.94
Comm    | 0.14037    | 0.14037    | 0.14037    |   0.0 |  0.04
Output  | 8.8707e-05 | 8.8707e-05 | 8.8707e-05 |   0.0 |  0.00
Modify  | 32.579     | 32.579     | 32.579     |   0.0 |  9.81
Other   |            | 0.01112    |            |       |  0.00

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7650 ave        7650 max        7650 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         459200 ave      459200 max      459200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 459200
Ave neighs/atom = 229.6
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 248.5 | 248.5 | 248.5 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -71539.984     -3102.2673     -73461.175     -3185.578       322.42115      322.42115      40751.48       40751.48      -762.97909     -773.08856    
      3000  -71500.318     -3100.5472     -73308.9       -3178.9748      303.52275      303.52275      40270.914      40270.914      889.25479      901.03742    
Loop time of 314.13 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.275 ns/day, 87.258 hours/ns, 3.183 timesteps/s
47.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 281.25     | 281.25     | 281.25     |   0.0 | 89.53
Neigh   | 2.6641     | 2.6641     | 2.6641     |   0.0 |  0.85
Comm    | 0.097383   | 0.097383   | 0.097383   |   0.0 |  0.03
Output  | 9.2614e-05 | 9.2614e-05 | 9.2614e-05 |   0.0 |  0.00
Modify  | 30.11      | 30.11      | 30.11      |   0.0 |  9.59
Other   |            | 0.01079    |            |       |  0.00

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7833 ave        7833 max        7833 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         464529 ave      464529 max      464529 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 464529
Ave neighs/atom = 232.2645
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 248.6 | 248.6 | 248.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -71500.318     -3100.5472     -73308.9       -3178.9748      303.52275      303.52275      40270.914      40270.914      889.25479      901.03742    
      4000  -71515.704     -3101.2144     -73330.525     -3179.9125      304.56971      304.56971      40662.405      40662.405     -803.61124     -814.25909    
Loop time of 302.495 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.286 ns/day, 84.026 hours/ns, 3.306 timesteps/s
49.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 270.3      | 270.3      | 270.3      |   0.0 | 89.36
Neigh   | 2.8932     | 2.8932     | 2.8932     |   0.0 |  0.96
Comm    | 0.044698   | 0.044698   | 0.044698   |   0.0 |  0.01
Output  | 9.9267e-05 | 9.9267e-05 | 9.9267e-05 |   0.0 |  0.00
Modify  | 29.203     | 29.203     | 29.203     |   0.0 |  9.65
Other   |            | 0.04915    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7724 ave        7724 max        7724 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         460574 ave      460574 max      460574 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 460574
Ave neighs/atom = 230.287
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 248.5 | 248.5 | 248.5 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -71515.704     -3101.2144     -73330.525     -3179.9125      304.56971      304.56971      40662.405      40662.405     -803.61124     -814.25909    
      5000  -71511.349     -3101.0255     -73387.76      -3182.3945      314.90608      314.90608      40358.286      40358.286      643.05674      651.57724    
Loop time of 284.711 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.303 ns/day, 79.086 hours/ns, 3.512 timesteps/s
52.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 253.95     | 253.95     | 253.95     |   0.0 | 89.20
Neigh   | 2.582      | 2.582      | 2.582      |   0.0 |  0.91
Comm    | 0.044659   | 0.044659   | 0.044659   |   0.0 |  0.02
Output  | 4.8682e-05 | 4.8682e-05 | 4.8682e-05 |   0.0 |  0.00
Modify  | 28.122     | 28.122     | 28.122     |   0.0 |  9.88
Other   |            | 0.01101    |            |       |  0.00

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7730 ave        7730 max        7730 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         463640 ave      463640 max      463640 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 463640
Ave neighs/atom = 231.82
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 316.288109321307, Press = 225.933434045657
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -71511.349     -3101.0255     -73387.76      -3182.3945      314.90608      314.90608      40358.286      40358.286      643.05674      651.57724    
      6000  -71491.533     -3100.1663     -73327.582     -3179.7849      308.13218      308.13218      40641.098      40641.098     -473.66634     -479.94242    
Loop time of 274.408 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.315 ns/day, 76.224 hours/ns, 3.644 timesteps/s
53.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 245.67     | 245.67     | 245.67     |   0.0 | 89.53
Neigh   | 2.209      | 2.209      | 2.209      |   0.0 |  0.80
Comm    | 0.054976   | 0.054976   | 0.054976   |   0.0 |  0.02
Output  | 4.767e-05  | 4.767e-05  | 4.767e-05  |   0.0 |  0.00
Modify  | 26.436     | 26.436     | 26.436     |   0.0 |  9.63
Other   |            | 0.03879    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7772 ave        7772 max        7772 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         461447 ave      461447 max      461447 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 461447
Ave neighs/atom = 230.7235
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 311.941039156819, Press = 50.5947963666676
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -71491.533     -3100.1663     -73327.582     -3179.7849      308.13218      308.13218      40641.098      40641.098     -473.66634     -479.94242    
      7000  -71461.208     -3098.8512     -73334.721     -3180.0945      314.41962      314.41962      40389.36       40389.36       534.09738      541.17417    
Loop time of 241.683 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.357 ns/day, 67.134 hours/ns, 4.138 timesteps/s
61.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 216.52     | 216.52     | 216.52     |   0.0 | 89.59
Neigh   | 1.9387     | 1.9387     | 1.9387     |   0.0 |  0.80
Comm    | 0.075824   | 0.075824   | 0.075824   |   0.0 |  0.03
Output  | 5.4242e-05 | 5.4242e-05 | 5.4242e-05 |   0.0 |  0.00
Modify  | 23.127     | 23.127     | 23.127     |   0.0 |  9.57
Other   |            | 0.02111    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7845 ave        7845 max        7845 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         463710 ave      463710 max      463710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 463710
Ave neighs/atom = 231.855
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.443981853844, Press = 11.7475089173807
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -71461.208     -3098.8512     -73334.721     -3180.0945      314.41962      314.41962      40389.36       40389.36       534.09738      541.17417    
      8000  -71516.202     -3101.236      -73380.294     -3182.0707      312.83855      312.83855      40556.592      40556.592     -106.23109     -107.63866    
Loop time of 196.162 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.440 ns/day, 54.490 hours/ns, 5.098 timesteps/s
76.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 175.38     | 175.38     | 175.38     |   0.0 | 89.40
Neigh   | 1.5941     | 1.5941     | 1.5941     |   0.0 |  0.81
Comm    | 0.073177   | 0.073177   | 0.073177   |   0.0 |  0.04
Output  | 5.7508e-05 | 5.7508e-05 | 5.7508e-05 |   0.0 |  0.00
Modify  | 19.106     | 19.106     | 19.106     |   0.0 |  9.74
Other   |            | 0.01068    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7769 ave        7769 max        7769 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         462144 ave      462144 max      462144 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 462144
Ave neighs/atom = 231.072
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.74011628941, Press = 17.8186011792884
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -71516.202     -3101.236      -73380.294     -3182.0707      312.83855      312.83855      40556.592      40556.592     -106.23109     -107.63866    
      9000  -71516.668     -3101.2562     -73374.36      -3181.8134      311.76433      311.76433      40483.365      40483.365      78.131578      79.166821    
Loop time of 174.791 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.494 ns/day, 48.553 hours/ns, 5.721 timesteps/s
87.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 156.61     | 156.61     | 156.61     |   0.0 | 89.60
Neigh   | 1.3741     | 1.3741     | 1.3741     |   0.0 |  0.79
Comm    | 0.034533   | 0.034533   | 0.034533   |   0.0 |  0.02
Output  | 5.7367e-05 | 5.7367e-05 | 5.7367e-05 |   0.0 |  0.00
Modify  | 16.759     | 16.759     | 16.759     |   0.0 |  9.59
Other   |            | 0.01106    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7785 ave        7785 max        7785 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         462232 ave      462232 max      462232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 462232
Ave neighs/atom = 231.116
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.712829701304, Press = 8.25751300988469
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -71516.668     -3101.2562     -73374.36      -3181.8134      311.76433      311.76433      40483.365      40483.365      78.131578      79.166821    
     10000  -71465.519     -3099.0382     -73317.49      -3179.3472      310.80434      310.80434      40551.891      40551.891     -159.7361      -161.8526     
Loop time of 164.886 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.524 ns/day, 45.802 hours/ns, 6.065 timesteps/s
93.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 147.67     | 147.67     | 147.67     |   0.0 | 89.56
Neigh   | 1.428      | 1.428      | 1.428      |   0.0 |  0.87
Comm    | 0.034604   | 0.034604   | 0.034604   |   0.0 |  0.02
Output  | 5.866e-05  | 5.866e-05  | 5.866e-05  |   0.0 |  0.00
Modify  | 15.741     | 15.741     | 15.741     |   0.0 |  9.55
Other   |            | 0.0111     |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7741 ave        7741 max        7741 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         462378 ave      462378 max      462378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 462378
Ave neighs/atom = 231.189
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.019286130862, Press = 8.17640827565962
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -71465.519     -3099.0382     -73317.49      -3179.3472      310.80434      310.80434      40551.891      40551.891     -159.7361      -161.8526     
     11000  -71623.439     -3105.8863     -73451.485     -3185.1578      306.78917      306.78917      40465.695      40465.695      293.41536      297.30311    
Loop time of 167.007 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.517 ns/day, 46.391 hours/ns, 5.988 timesteps/s
91.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 149.53     | 149.53     | 149.53     |   0.0 | 89.53
Neigh   | 1.3429     | 1.3429     | 1.3429     |   0.0 |  0.80
Comm    | 0.034714   | 0.034714   | 0.034714   |   0.0 |  0.02
Output  | 5.4272e-05 | 5.4272e-05 | 5.4272e-05 |   0.0 |  0.00
Modify  | 16.093     | 16.093     | 16.093     |   0.0 |  9.64
Other   |            | 0.01067    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7763 ave        7763 max        7763 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         462150 ave      462150 max      462150 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 462150
Ave neighs/atom = 231.075
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.686513196793, Press = 7.02325159426742
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -71623.439     -3105.8863     -73451.485     -3185.1578      306.78917      306.78917      40465.695      40465.695      293.41536      297.30311    
     12000  -71492.927     -3100.2267     -73392.51      -3182.6005      318.79487      318.79487      40642.609      40642.609     -441.4815      -447.33113    
Loop time of 170.041 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.508 ns/day, 47.234 hours/ns, 5.881 timesteps/s
91.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 152.28     | 152.28     | 152.28     |   0.0 | 89.56
Neigh   | 1.4247     | 1.4247     | 1.4247     |   0.0 |  0.84
Comm    | 0.035121   | 0.035121   | 0.035121   |   0.0 |  0.02
Output  | 7.8117e-05 | 7.8117e-05 | 7.8117e-05 |   0.0 |  0.00
Modify  | 16.288     | 16.288     | 16.288     |   0.0 |  9.58
Other   |            | 0.01121    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7705 ave        7705 max        7705 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         461189 ave      461189 max      461189 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 461189
Ave neighs/atom = 230.5945
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.638239918971, Press = 3.96215078794422
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.5 | 248.5 | 248.5 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -71492.927     -3100.2267     -73392.51      -3182.6005      318.79487      318.79487      40642.609      40642.609     -441.4815      -447.33113    
     13000  -71462.59      -3098.9112     -73367.531     -3181.5172      319.69392      319.69392      40389.938      40389.938      558.96883      566.37517    
Loop time of 162.954 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.530 ns/day, 45.265 hours/ns, 6.137 timesteps/s
98.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 145.65     | 145.65     | 145.65     |   0.0 | 89.38
Neigh   | 1.4808     | 1.4808     | 1.4808     |   0.0 |  0.91
Comm    | 0.036203   | 0.036203   | 0.036203   |   0.0 |  0.02
Output  | 4.7139e-05 | 4.7139e-05 | 4.7139e-05 |   0.0 |  0.00
Modify  | 15.78      | 15.78      | 15.78      |   0.0 |  9.68
Other   |            | 0.01114    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7813 ave        7813 max        7813 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         463553 ave      463553 max      463553 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 463553
Ave neighs/atom = 231.7765
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.64529992348, Press = 5.99886792409806
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -71462.59      -3098.9112     -73367.531     -3181.5172      319.69392      319.69392      40389.938      40389.938      558.96883      566.37517    
     14000  -71500.757     -3100.5662     -73366.022     -3181.4518      313.03542      313.03542      40606.488      40606.488     -543.08458     -550.28045    
Loop time of 163.161 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.530 ns/day, 45.322 hours/ns, 6.129 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 145.82     | 145.82     | 145.82     |   0.0 | 89.37
Neigh   | 1.4462     | 1.4462     | 1.4462     |   0.0 |  0.89
Comm    | 0.036913   | 0.036913   | 0.036913   |   0.0 |  0.02
Output  | 6.1095e-05 | 6.1095e-05 | 6.1095e-05 |   0.0 |  0.00
Modify  | 15.85      | 15.85      | 15.85      |   0.0 |  9.71
Other   |            | 0.01112    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7719 ave        7719 max        7719 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         460888 ave      460888 max      460888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 460888
Ave neighs/atom = 230.444
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.139869014541, Press = 3.24484821861446
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -71500.757     -3100.5662     -73366.022     -3181.4518      313.03542      313.03542      40606.488      40606.488     -543.08458     -550.28045    
     15000  -71480.614     -3099.6928     -73382.795     -3182.1792      319.23074      319.23074      40380.819      40380.819      552.51259      559.83338    
Loop time of 165.819 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.521 ns/day, 46.061 hours/ns, 6.031 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 148.4      | 148.4      | 148.4      |   0.0 | 89.49
Neigh   | 1.4521     | 1.4521     | 1.4521     |   0.0 |  0.88
Comm    | 0.037347   | 0.037347   | 0.037347   |   0.0 |  0.02
Output  | 5.883e-05  | 5.883e-05  | 5.883e-05  |   0.0 |  0.00
Modify  | 15.92      | 15.92      | 15.92      |   0.0 |  9.60
Other   |            | 0.01138    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7768 ave        7768 max        7768 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         463334 ave      463334 max      463334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 463334
Ave neighs/atom = 231.667
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.060859027634, Press = 4.36794899026174
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -71480.614     -3099.6928     -73382.795     -3182.1792      319.23074      319.23074      40380.819      40380.819      552.51259      559.83338    
     16000  -71523.227     -3101.5406     -73346.926     -3180.6237      306.05976      306.05976      40768.657      40768.657     -1065.0348     -1079.1465    
Loop time of 160.498 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.538 ns/day, 44.583 hours/ns, 6.231 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 144.53     | 144.53     | 144.53     |   0.0 | 90.05
Neigh   | 1.2748     | 1.2748     | 1.2748     |   0.0 |  0.79
Comm    | 0.035496   | 0.035496   | 0.035496   |   0.0 |  0.02
Output  | 5.6076e-05 | 5.6076e-05 | 5.6076e-05 |   0.0 |  0.00
Modify  | 14.647     | 14.647     | 14.647     |   0.0 |  9.13
Other   |            | 0.01157    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7677 ave        7677 max        7677 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         460108 ave      460108 max      460108 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 460108
Ave neighs/atom = 230.054
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.899216706804, Press = 2.79513136567195
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.5 | 248.5 | 248.5 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -71523.227     -3101.5406     -73346.926     -3180.6237      306.05976      306.05976      40768.657      40768.657     -1065.0348     -1079.1465    
     17000  -71440.637     -3097.9592     -73301.199     -3178.6408      312.24599      312.24599      40340.576      40340.576      574.66159      582.27586    
Loop time of 149.032 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.580 ns/day, 41.398 hours/ns, 6.710 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 133.44     | 133.44     | 133.44     |   0.0 | 89.54
Neigh   | 1.3019     | 1.3019     | 1.3019     |   0.0 |  0.87
Comm    | 0.033787   | 0.033787   | 0.033787   |   0.0 |  0.02
Output  | 5.1387e-05 | 5.1387e-05 | 5.1387e-05 |   0.0 |  0.00
Modify  | 14.247     | 14.247     | 14.247     |   0.0 |  9.56
Other   |            | 0.01064    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7765 ave        7765 max        7765 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         463697 ave      463697 max      463697 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 463697
Ave neighs/atom = 231.8485
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.871616346535, Press = 3.57606898270125
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -71440.637     -3097.9592     -73301.199     -3178.6408      312.24599      312.24599      40340.576      40340.576      574.66159      582.27586    
     18000  -71576.921     -3103.869      -73431.464     -3184.2896      311.23598      311.23598      40583.959      40583.959     -201.47233     -204.14184    
Loop time of 145.862 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.592 ns/day, 40.517 hours/ns, 6.856 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 130.42     | 130.42     | 130.42     |   0.0 | 89.42
Neigh   | 1.2355     | 1.2355     | 1.2355     |   0.0 |  0.85
Comm    | 0.033116   | 0.033116   | 0.033116   |   0.0 |  0.02
Output  | 4.8451e-05 | 4.8451e-05 | 4.8451e-05 |   0.0 |  0.00
Modify  | 14.159     | 14.159     | 14.159     |   0.0 |  9.71
Other   |            | 0.01016    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7795 ave        7795 max        7795 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         461097 ave      461097 max      461097 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 461097
Ave neighs/atom = 230.5485
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.793789607746, Press = 4.08392178296432
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -71576.921     -3103.869      -73431.464     -3184.2896      311.23598      311.23598      40583.959      40583.959     -201.47233     -204.14184    
     19000  -71467.246     -3099.1131     -73303.379     -3178.7354      308.14641      308.14641      40450.336      40450.336      90.805089      92.008256    
Loop time of 145.565 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.594 ns/day, 40.435 hours/ns, 6.870 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 130.14     | 130.14     | 130.14     |   0.0 | 89.40
Neigh   | 1.2361     | 1.2361     | 1.2361     |   0.0 |  0.85
Comm    | 0.03309    | 0.03309    | 0.03309    |   0.0 |  0.02
Output  | 5.2379e-05 | 5.2379e-05 | 5.2379e-05 |   0.0 |  0.00
Modify  | 14.149     | 14.149     | 14.149     |   0.0 |  9.72
Other   |            | 0.01034    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7774 ave        7774 max        7774 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         462795 ave      462795 max      462795 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 462795
Ave neighs/atom = 231.3975
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.689852791332, Press = 0.855302256335402
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -71467.246     -3099.1131     -73303.379     -3178.7354      308.14641      308.14641      40450.336      40450.336      90.805089      92.008256    
     20000  -71522.355     -3101.5028     -73396.79      -3182.786       314.57435      314.57435      40652.85       40652.85      -635.14552     -643.5612     
Loop time of 145.919 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.592 ns/day, 40.533 hours/ns, 6.853 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 130.47     | 130.47     | 130.47     |   0.0 | 89.41
Neigh   | 1.2954     | 1.2954     | 1.2954     |   0.0 |  0.89
Comm    | 0.033334   | 0.033334   | 0.033334   |   0.0 |  0.02
Output  | 5.2599e-05 | 5.2599e-05 | 5.2599e-05 |   0.0 |  0.00
Modify  | 14.114     | 14.114     | 14.114     |   0.0 |  9.67
Other   |            | 0.01016    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7716 ave        7716 max        7716 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         460776 ave      460776 max      460776 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 460776
Ave neighs/atom = 230.388
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.800094343557, Press = 5.28591499096438
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.5 | 248.5 | 248.5 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -71522.355     -3101.5028     -73396.79      -3182.786       314.57435      314.57435      40652.85       40652.85      -635.14552     -643.5612     
     21000  -71492.064     -3100.1893     -73419.524     -3183.7719      323.47323      323.47323      40394.098      40394.098      636.14346      644.57236    
Loop time of 145.318 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.595 ns/day, 40.366 hours/ns, 6.881 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.91     | 129.91     | 129.91     |   0.0 | 89.39
Neigh   | 1.2912     | 1.2912     | 1.2912     |   0.0 |  0.89
Comm    | 0.033064   | 0.033064   | 0.033064   |   0.0 |  0.02
Output  | 5.3681e-05 | 5.3681e-05 | 5.3681e-05 |   0.0 |  0.00
Modify  | 14.077     | 14.077     | 14.077     |   0.0 |  9.69
Other   |            | 0.01013    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7755 ave        7755 max        7755 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         461914 ave      461914 max      461914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 461914
Ave neighs/atom = 230.957
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.805114072688, Press = -1.35899291089185
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -71492.064     -3100.1893     -73419.524     -3183.7719      323.47323      323.47323      40394.098      40394.098      636.14346      644.57236    
     22000  -71548.663     -3102.6437     -73381.271     -3182.1131      307.55477      307.55477      40563.949      40563.949     -310.22718     -314.33769    
Loop time of 145.939 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.592 ns/day, 40.539 hours/ns, 6.852 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 130.51     | 130.51     | 130.51     |   0.0 | 89.43
Neigh   | 1.2389     | 1.2389     | 1.2389     |   0.0 |  0.85
Comm    | 0.033051   | 0.033051   | 0.033051   |   0.0 |  0.02
Output  | 5.293e-05  | 5.293e-05  | 5.293e-05  |   0.0 |  0.00
Modify  | 14.146     | 14.146     | 14.146     |   0.0 |  9.69
Other   |            | 0.0101     |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7726 ave        7726 max        7726 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         461765 ave      461765 max      461765 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 461765
Ave neighs/atom = 230.8825
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.732803500326, Press = 3.67420561366788
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -71548.663     -3102.6437     -73381.271     -3182.1131      307.55477      307.55477      40563.949      40563.949     -310.22718     -314.33769    
     23000  -71522.972     -3101.5296     -73386.839     -3182.3545      312.80075      312.80075      40435.034      40435.034      248.18675      251.47522    
Loop time of 145.844 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.592 ns/day, 40.512 hours/ns, 6.857 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 130.42     | 130.42     | 130.42     |   0.0 | 89.42
Neigh   | 1.2369     | 1.2369     | 1.2369     |   0.0 |  0.85
Comm    | 0.033082   | 0.033082   | 0.033082   |   0.0 |  0.02
Output  | 4.227e-05  | 4.227e-05  | 4.227e-05  |   0.0 |  0.00
Modify  | 14.145     | 14.145     | 14.145     |   0.0 |  9.70
Other   |            | 0.01013    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7745 ave        7745 max        7745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         461856 ave      461856 max      461856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 461856
Ave neighs/atom = 230.928
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.616779222017, Press = 0.911093365757223
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -71522.972     -3101.5296     -73386.839     -3182.3545      312.80075      312.80075      40435.034      40435.034      248.18675      251.47522    
     24000  -71546.972     -3102.5703     -73339.7       -3180.3104      300.86198      300.86198      40617.515      40617.515     -571.64803     -579.22237    
Loop time of 145.748 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.593 ns/day, 40.485 hours/ns, 6.861 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 130.31     | 130.31     | 130.31     |   0.0 | 89.41
Neigh   | 1.2344     | 1.2344     | 1.2344     |   0.0 |  0.85
Comm    | 0.033163   | 0.033163   | 0.033163   |   0.0 |  0.02
Output  | 5.2388e-05 | 5.2388e-05 | 5.2388e-05 |   0.0 |  0.00
Modify  | 14.156     | 14.156     | 14.156     |   0.0 |  9.71
Other   |            | 0.01013    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7698 ave        7698 max        7698 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         460723 ave      460723 max      460723 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 460723
Ave neighs/atom = 230.3615
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.630442742313, Press = 3.60106691659647
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.5 | 248.5 | 248.5 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -71546.972     -3102.5703     -73339.7       -3180.3104      300.86198      300.86198      40617.515      40617.515     -571.64803     -579.22237    
     25000  -71500.53      -3100.5564     -73375.919     -3181.881       314.73444      314.73444      40425.675      40425.675      338.55368      343.03951    
Loop time of 145.608 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.593 ns/day, 40.447 hours/ns, 6.868 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 130.18     | 130.18     | 130.18     |   0.0 | 89.40
Neigh   | 1.2371     | 1.2371     | 1.2371     |   0.0 |  0.85
Comm    | 0.033117   | 0.033117   | 0.033117   |   0.0 |  0.02
Output  | 5.3671e-05 | 5.3671e-05 | 5.3671e-05 |   0.0 |  0.00
Modify  | 14.149     | 14.149     | 14.149     |   0.0 |  9.72
Other   |            | 0.01017    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7762 ave        7762 max        7762 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         462272 ave      462272 max      462272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 462272
Ave neighs/atom = 231.136
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.492544558449, Press = 1.62267048743772
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -71500.53      -3100.5564     -73375.919     -3181.881       314.73444      314.73444      40425.675      40425.675      338.55368      343.03951    
     26000  -71520.216     -3101.4101     -73368.212     -3181.5468      310.13714      310.13714      40557.074      40557.074     -250.65283     -253.97398    
Loop time of 146.068 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.592 ns/day, 40.574 hours/ns, 6.846 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 130.57     | 130.57     | 130.57     |   0.0 | 89.39
Neigh   | 1.2951     | 1.2951     | 1.2951     |   0.0 |  0.89
Comm    | 0.033291   | 0.033291   | 0.033291   |   0.0 |  0.02
Output  | 5.4052e-05 | 5.4052e-05 | 5.4052e-05 |   0.0 |  0.00
Modify  | 14.157     | 14.157     | 14.157     |   0.0 |  9.69
Other   |            | 0.01008    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7700 ave        7700 max        7700 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         461953 ave      461953 max      461953 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 461953
Ave neighs/atom = 230.9765
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.530333293936, Press = 1.86719102082679
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -71520.216     -3101.4101     -73368.212     -3181.5468      310.13714      310.13714      40557.074      40557.074     -250.65283     -253.97398    
     27000  -71539.089     -3102.2285     -73360.155     -3181.1974      305.6177       305.6177       40500.174      40500.174     -216.72004     -219.59158    
Loop time of 145.692 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.593 ns/day, 40.470 hours/ns, 6.864 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 130.28     | 130.28     | 130.28     |   0.0 | 89.42
Neigh   | 1.2375     | 1.2375     | 1.2375     |   0.0 |  0.85
Comm    | 0.033071   | 0.033071   | 0.033071   |   0.0 |  0.02
Output  | 5.2969e-05 | 5.2969e-05 | 5.2969e-05 |   0.0 |  0.00
Modify  | 14.131     | 14.131     | 14.131     |   0.0 |  9.70
Other   |            | 0.01015    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7741 ave        7741 max        7741 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         461573 ave      461573 max      461573 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 461573
Ave neighs/atom = 230.7865
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.564082495763, Press = 1.20564894680662
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -71539.089     -3102.2285     -73360.155     -3181.1974      305.6177       305.6177       40500.174      40500.174     -216.72004     -219.59158    
     28000  -71469.982     -3099.2317     -73308.967     -3178.9777      308.62501      308.62501      40533.619      40533.619     -248.0946      -251.38186    
Loop time of 145.674 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.593 ns/day, 40.465 hours/ns, 6.865 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 130.24     | 130.24     | 130.24     |   0.0 | 89.41
Neigh   | 1.2323     | 1.2323     | 1.2323     |   0.0 |  0.85
Comm    | 0.033217   | 0.033217   | 0.033217   |   0.0 |  0.02
Output  | 4.0035e-05 | 4.0035e-05 | 4.0035e-05 |   0.0 |  0.00
Modify  | 14.154     | 14.154     | 14.154     |   0.0 |  9.72
Other   |            | 0.01023    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7718 ave        7718 max        7718 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         461827 ave      461827 max      461827 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 461827
Ave neighs/atom = 230.9135
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.585958524845, Press = 1.7113438982321
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     28000  -71469.982     -3099.2317     -73308.967     -3178.9777      308.62501      308.62501      40533.619      40533.619     -248.0946      -251.38186    
     29000  -71588.364     -3104.3653     -73423.628     -3183.9498      308.00042      308.00042      40463.859      40463.859      277.36136      281.0364     
Loop time of 145.685 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.593 ns/day, 40.468 hours/ns, 6.864 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 130.22     | 130.22     | 130.22     |   0.0 | 89.38
Neigh   | 1.2936     | 1.2936     | 1.2936     |   0.0 |  0.89
Comm    | 0.033207   | 0.033207   | 0.033207   |   0.0 |  0.02
Output  | 4.6557e-05 | 4.6557e-05 | 4.6557e-05 |   0.0 |  0.00
Modify  | 14.133     | 14.133     | 14.133     |   0.0 |  9.70
Other   |            | 0.01014    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7794 ave        7794 max        7794 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         461527 ave      461527 max      461527 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 461527
Ave neighs/atom = 230.7635
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.499263367619, Press = 1.96346222902523
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     29000  -71588.364     -3104.3653     -73423.628     -3183.9498      308.00042      308.00042      40463.859      40463.859      277.36136      281.0364     
     30000  -71462.443     -3098.9048     -73322.21      -3179.5519      312.11261      312.11261      40665.432      40665.432     -794.05754     -804.5788     
Loop time of 145.812 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.593 ns/day, 40.503 hours/ns, 6.858 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 130.37     | 130.37     | 130.37     |   0.0 | 89.41
Neigh   | 1.2371     | 1.2371     | 1.2371     |   0.0 |  0.85
Comm    | 0.034002   | 0.034002   | 0.034002   |   0.0 |  0.02
Output  | 5.6947e-05 | 5.6947e-05 | 5.6947e-05 |   0.0 |  0.00
Modify  | 14.163     | 14.163     | 14.163     |   0.0 |  9.71
Other   |            | 0.01057    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7766 ave        7766 max        7766 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         460870 ave      460870 max      460870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 460870
Ave neighs/atom = 230.435
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.498352766366, Press = 0.746972467482741
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     30000  -71462.443     -3098.9048     -73322.21      -3179.5519      312.11261      312.11261      40665.432      40665.432     -794.05754     -804.5788     
     31000  -71578.86      -3103.9531     -73447.492     -3184.9847      313.60058      313.60058      40373.202      40373.202      774.86611      785.13308    
Loop time of 145.674 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.593 ns/day, 40.465 hours/ns, 6.865 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 130.13     | 130.13     | 130.13     |   0.0 | 89.33
Neigh   | 1.3558     | 1.3558     | 1.3558     |   0.0 |  0.93
Comm    | 0.033565   | 0.033565   | 0.033565   |   0.0 |  0.02
Output  | 5.3931e-05 | 5.3931e-05 | 5.3931e-05 |   0.0 |  0.00
Modify  | 14.147     | 14.147     | 14.147     |   0.0 |  9.71
Other   |            | 0.01013    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7901 ave        7901 max        7901 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         463106 ave      463106 max      463106 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 463106
Ave neighs/atom = 231.553
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.492427745177, Press = 2.07985638147101
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     31000  -71578.86      -3103.9531     -73447.492     -3184.9847      313.60058      313.60058      40373.202      40373.202      774.86611      785.13308    
     32000  -71458.558     -3098.7364     -73354.577     -3180.9555      318.19663      318.19663      40624.976      40624.976     -536.04047     -543.14301    
Loop time of 145.043 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.596 ns/day, 40.290 hours/ns, 6.895 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.62     | 129.62     | 129.62     |   0.0 | 89.37
Neigh   | 1.2333     | 1.2333     | 1.2333     |   0.0 |  0.85
Comm    | 0.033148   | 0.033148   | 0.033148   |   0.0 |  0.02
Output  | 5.1667e-05 | 5.1667e-05 | 5.1667e-05 |   0.0 |  0.00
Modify  | 14.148     | 14.148     | 14.148     |   0.0 |  9.75
Other   |            | 0.01003    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7741 ave        7741 max        7741 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         461020 ave      461020 max      461020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 461020
Ave neighs/atom = 230.51
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.508677402501, Press = 0.761617231326884
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     32000  -71458.558     -3098.7364     -73354.577     -3180.9555      318.19663      318.19663      40624.976      40624.976     -536.04047     -543.14301    
     33000  -71477.301     -3099.5491     -73401.499     -3182.9902      322.92575      322.92575      40429.214      40429.214      441.99292      447.84932    
Loop time of 145.325 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.595 ns/day, 40.368 hours/ns, 6.881 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.85     | 129.85     | 129.85     |   0.0 | 89.35
Neigh   | 1.2926     | 1.2926     | 1.2926     |   0.0 |  0.89
Comm    | 0.033273   | 0.033273   | 0.033273   |   0.0 |  0.02
Output  | 4.7108e-05 | 4.7108e-05 | 4.7108e-05 |   0.0 |  0.00
Modify  | 14.134     | 14.134     | 14.134     |   0.0 |  9.73
Other   |            | 0.00997    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7835 ave        7835 max        7835 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         462764 ave      462764 max      462764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 462764
Ave neighs/atom = 231.382
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.529406719002, Press = 1.9482961627644
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     33000  -71477.301     -3099.5491     -73401.499     -3182.9902      322.92575      322.92575      40429.214      40429.214      441.99292      447.84932    
     34000  -71536.461     -3102.1145     -73388.053     -3182.4072      310.74081      310.74081      40620.607      40620.607     -536.29341     -543.3993     
Loop time of 145.282 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.595 ns/day, 40.356 hours/ns, 6.883 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.85     | 129.85     | 129.85     |   0.0 | 89.38
Neigh   | 1.2356     | 1.2356     | 1.2356     |   0.0 |  0.85
Comm    | 0.033238   | 0.033238   | 0.033238   |   0.0 |  0.02
Output  | 5.6476e-05 | 5.6476e-05 | 5.6476e-05 |   0.0 |  0.00
Modify  | 14.156     | 14.156     | 14.156     |   0.0 |  9.74
Other   |            | 0.01002    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7665 ave        7665 max        7665 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         460816 ave      460816 max      460816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 460816
Ave neighs/atom = 230.408
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.633251577762, Press = 0.421809097162372
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     34000  -71536.461     -3102.1145     -73388.053     -3182.4072      310.74081      310.74081      40620.607      40620.607     -536.29341     -543.3993     
     35000  -71538.846     -3102.2179     -73371.008     -3181.668       307.48         307.48         40404.341      40404.341      500.36605      506.9959     
Loop time of 145.244 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.595 ns/day, 40.345 hours/ns, 6.885 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.74     | 129.74     | 129.74     |   0.0 | 89.33
Neigh   | 1.2943     | 1.2943     | 1.2943     |   0.0 |  0.89
Comm    | 0.033336   | 0.033336   | 0.033336   |   0.0 |  0.02
Output  | 4.818e-05  | 4.818e-05  | 4.818e-05  |   0.0 |  0.00
Modify  | 14.162     | 14.162     | 14.162     |   0.0 |  9.75
Other   |            | 0.009965   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7732 ave        7732 max        7732 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         462901 ave      462901 max      462901 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 462901
Ave neighs/atom = 231.4505
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.703070073378, Press = 2.37723004111127
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     35000  -71538.846     -3102.2179     -73371.008     -3181.668       307.48         307.48         40404.341      40404.341      500.36605      506.9959     
     36000  -71563.921     -3103.3053     -73393.995     -3182.6648      307.12951      307.12951      40639.24       40639.24      -487.75676     -494.21954    
Loop time of 145.093 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.595 ns/day, 40.304 hours/ns, 6.892 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.65     | 129.65     | 129.65     |   0.0 | 89.35
Neigh   | 1.2943     | 1.2943     | 1.2943     |   0.0 |  0.89
Comm    | 0.033324   | 0.033324   | 0.033324   |   0.0 |  0.02
Output  | 4.8732e-05 | 4.8732e-05 | 4.8732e-05 |   0.0 |  0.00
Modify  | 14.108     | 14.108     | 14.108     |   0.0 |  9.72
Other   |            | 0.01008    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7683 ave        7683 max        7683 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         460914 ave      460914 max      460914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 460914
Ave neighs/atom = 230.457
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.7562038849, Press = 0.754221097131474
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     36000  -71563.921     -3103.3053     -73393.995     -3182.6648      307.12951      307.12951      40639.24       40639.24      -487.75676     -494.21954    
     37000  -71547.481     -3102.5924     -73373.176     -3181.762       306.39465      306.39465      40422.092      40422.092      353.1148       357.79357    
Loop time of 145.259 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.595 ns/day, 40.350 hours/ns, 6.884 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.79     | 129.79     | 129.79     |   0.0 | 89.35
Neigh   | 1.2952     | 1.2952     | 1.2952     |   0.0 |  0.89
Comm    | 0.033334   | 0.033334   | 0.033334   |   0.0 |  0.02
Output  | 4.8241e-05 | 4.8241e-05 | 4.8241e-05 |   0.0 |  0.00
Modify  | 14.132     | 14.132     | 14.132     |   0.0 |  9.73
Other   |            | 0.0101     |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7834 ave        7834 max        7834 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         462878 ave      462878 max      462878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 462878
Ave neighs/atom = 231.439
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.745355544274, Press = 1.02067770027574
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     37000  -71547.481     -3102.5924     -73373.176     -3181.762       306.39465      306.39465      40422.092      40422.092      353.1148       357.79357    
     38000  -71525.532     -3101.6406     -73389.886     -3182.4866      312.88254      312.88254      40545.316      40545.316     -106.02663     -107.43148    
Loop time of 145.031 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.596 ns/day, 40.286 hours/ns, 6.895 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.6      | 129.6      | 129.6      |   0.0 | 89.36
Neigh   | 1.2351     | 1.2351     | 1.2351     |   0.0 |  0.85
Comm    | 0.033159   | 0.033159   | 0.033159   |   0.0 |  0.02
Output  | 5.6787e-05 | 5.6787e-05 | 5.6787e-05 |   0.0 |  0.00
Modify  | 14.156     | 14.156     | 14.156     |   0.0 |  9.76
Other   |            | 0.01003    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7754 ave        7754 max        7754 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         461970 ave      461970 max      461970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 461970
Ave neighs/atom = 230.985
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.752070265356, Press = 1.4641337336161
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     38000  -71525.532     -3101.6406     -73389.886     -3182.4866      312.88254      312.88254      40545.316      40545.316     -106.02663     -107.43148    
     39000  -71503.249     -3100.6743     -73339.4       -3180.2973      308.14929      308.14929      40488.171      40488.171     -56.430135     -57.177835    
Loop time of 144.976 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.596 ns/day, 40.271 hours/ns, 6.898 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.56     | 129.56     | 129.56     |   0.0 | 89.36
Neigh   | 1.2354     | 1.2354     | 1.2354     |   0.0 |  0.85
Comm    | 0.033271   | 0.033271   | 0.033271   |   0.0 |  0.02
Output  | 5.5494e-05 | 5.5494e-05 | 5.5494e-05 |   0.0 |  0.00
Modify  | 14.14      | 14.14      | 14.14      |   0.0 |  9.75
Other   |            | 0.01009    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7726 ave        7726 max        7726 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         462098 ave      462098 max      462098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 462098
Ave neighs/atom = 231.049
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.670616166866, Press = 0.690692259850449
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     39000  -71503.249     -3100.6743     -73339.4       -3180.2973      308.14929      308.14929      40488.171      40488.171     -56.430135     -57.177835    
     40000  -71575.785     -3103.8198     -73424.453     -3183.9856      310.24999      310.24999      40505.818      40505.818      104.93146      106.3218     
Loop time of 145.39 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.594 ns/day, 40.386 hours/ns, 6.878 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.85     | 129.85     | 129.85     |   0.0 | 89.31
Neigh   | 1.3519     | 1.3519     | 1.3519     |   0.0 |  0.93
Comm    | 0.033357   | 0.033357   | 0.033357   |   0.0 |  0.02
Output  | 4.2099e-05 | 4.2099e-05 | 4.2099e-05 |   0.0 |  0.00
Modify  | 14.145     | 14.145     | 14.145     |   0.0 |  9.73
Other   |            | 0.009972   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7720 ave        7720 max        7720 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         461815 ave      461815 max      461815 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 461815
Ave neighs/atom = 230.9075
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.664749212048, Press = 1.64690123620599
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     40000  -71575.785     -3103.8198     -73424.453     -3183.9856      310.24999      310.24999      40505.818      40505.818      104.93146      106.3218     
     41000  -71509.271     -3100.9355     -73402.195     -3183.0204      317.67726      317.67726      40504.387      40504.387      135.36173      137.15527    
Loop time of 145.061 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.596 ns/day, 40.295 hours/ns, 6.894 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.6      | 129.6      | 129.6      |   0.0 | 89.34
Neigh   | 1.2952     | 1.2952     | 1.2952     |   0.0 |  0.89
Comm    | 0.033231   | 0.033231   | 0.033231   |   0.0 |  0.02
Output  | 5.0746e-05 | 5.0746e-05 | 5.0746e-05 |   0.0 |  0.00
Modify  | 14.123     | 14.123     | 14.123     |   0.0 |  9.74
Other   |            | 0.01004    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7691 ave        7691 max        7691 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         461236 ave      461236 max      461236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 461236
Ave neighs/atom = 230.618
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.633642660142, Press = 0.107957142208704
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     41000  -71509.271     -3100.9355     -73402.195     -3183.0204      317.67726      317.67726      40504.387      40504.387      135.36173      137.15527    
     42000  -71502.975     -3100.6624     -73380.485     -3182.079       315.0904       315.0904       40538.601      40538.601     -84.880816     -86.005487    
Loop time of 145.619 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.593 ns/day, 40.450 hours/ns, 6.867 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 130.15     | 130.15     | 130.15     |   0.0 | 89.38
Neigh   | 1.2404     | 1.2404     | 1.2404     |   0.0 |  0.85
Comm    | 0.033111   | 0.033111   | 0.033111   |   0.0 |  0.02
Output  | 4.5084e-05 | 4.5084e-05 | 4.5084e-05 |   0.0 |  0.00
Modify  | 14.188     | 14.188     | 14.188     |   0.0 |  9.74
Other   |            | 0.01002    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7775 ave        7775 max        7775 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         462566 ave      462566 max      462566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 462566
Ave neighs/atom = 231.283
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.636786358311, Press = 2.66300457976507
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     42000  -71502.975     -3100.6624     -73380.485     -3182.079       315.0904       315.0904       40538.601      40538.601     -84.880816     -86.005487    
     43000  -71555.371     -3102.9345     -73368.206     -3181.5465      304.23644      304.23644      40531.932      40531.932     -200.7354      -203.39514    
Loop time of 145.138 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.595 ns/day, 40.316 hours/ns, 6.890 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.65     | 129.65     | 129.65     |   0.0 | 89.33
Neigh   | 1.2918     | 1.2918     | 1.2918     |   0.0 |  0.89
Comm    | 0.033101   | 0.033101   | 0.033101   |   0.0 |  0.02
Output  | 4.4564e-05 | 4.4564e-05 | 4.4564e-05 |   0.0 |  0.00
Modify  | 14.15      | 14.15      | 14.15      |   0.0 |  9.75
Other   |            | 0.009931   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7666 ave        7666 max        7666 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         460284 ave      460284 max      460284 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 460284
Ave neighs/atom = 230.142
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.631573896187, Press = -0.687227967659976
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     43000  -71555.371     -3102.9345     -73368.206     -3181.5465      304.23644      304.23644      40531.932      40531.932     -200.7354      -203.39514    
     44000  -71550.351     -3102.7169     -73401.395     -3182.9857      310.64872      310.64872      40473.12       40473.12       202.29609      204.97651    
Loop time of 145.36 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.594 ns/day, 40.378 hours/ns, 6.879 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.91     | 129.91     | 129.91     |   0.0 | 89.37
Neigh   | 1.2391     | 1.2391     | 1.2391     |   0.0 |  0.85
Comm    | 0.033178   | 0.033178   | 0.033178   |   0.0 |  0.02
Output  | 5.4653e-05 | 5.4653e-05 | 5.4653e-05 |   0.0 |  0.00
Modify  | 14.165     | 14.165     | 14.165     |   0.0 |  9.74
Other   |            | 0.01005    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7775 ave        7775 max        7775 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         462447 ave      462447 max      462447 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 462447
Ave neighs/atom = 231.2235
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.656499498233, Press = 1.65599985216417
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     44000  -71550.351     -3102.7169     -73401.395     -3182.9857      310.64872      310.64872      40473.12       40473.12       202.29609      204.97651    
     45000  -71530.938     -3101.875      -73410.362     -3183.3746      315.41161      315.41161      40568.84       40568.84      -308.38643     -312.47255    
Loop time of 144.973 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.596 ns/day, 40.270 hours/ns, 6.898 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.5      | 129.5      | 129.5      |   0.0 | 89.33
Neigh   | 1.2947     | 1.2947     | 1.2947     |   0.0 |  0.89
Comm    | 0.03332    | 0.03332    | 0.03332    |   0.0 |  0.02
Output  | 4.6297e-05 | 4.6297e-05 | 4.6297e-05 |   0.0 |  0.00
Modify  | 14.131     | 14.131     | 14.131     |   0.0 |  9.75
Other   |            | 0.009955   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7675 ave        7675 max        7675 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         460800 ave      460800 max      460800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 460800
Ave neighs/atom = 230.4
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.597832956977, Press = 0.29028597945858
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     45000  -71530.938     -3101.875      -73410.362     -3183.3746      315.41161      315.41161      40568.84       40568.84      -308.38643     -312.47255    
     46000  -71442.522     -3098.0409     -73324.315     -3179.6432      315.8092       315.8092       40420.937      40420.937      330.42265      334.80075    
Loop time of 145.688 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.593 ns/day, 40.469 hours/ns, 6.864 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 130.24     | 130.24     | 130.24     |   0.0 | 89.40
Neigh   | 1.2364     | 1.2364     | 1.2364     |   0.0 |  0.85
Comm    | 0.03322    | 0.03322    | 0.03322    |   0.0 |  0.02
Output  | 5.1838e-05 | 5.1838e-05 | 5.1838e-05 |   0.0 |  0.00
Modify  | 14.167     | 14.167     | 14.167     |   0.0 |  9.72
Other   |            | 0.01012    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7737 ave        7737 max        7737 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         462562 ave      462562 max      462562 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 462562
Ave neighs/atom = 231.281
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.647023488089, Press = 1.65109637678484
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     46000  -71442.522     -3098.0409     -73324.315     -3179.6432      315.8092       315.8092       40420.937      40420.937      330.42265      334.80075    
     47000  -71518.668     -3101.3429     -73389.862     -3182.4856      314.03043      314.03043      40605.048      40605.048     -361.88719     -366.68219    
Loop time of 144.997 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.596 ns/day, 40.277 hours/ns, 6.897 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.59     | 129.59     | 129.59     |   0.0 | 89.37
Neigh   | 1.2354     | 1.2354     | 1.2354     |   0.0 |  0.85
Comm    | 0.033127   | 0.033127   | 0.033127   |   0.0 |  0.02
Output  | 5.1758e-05 | 5.1758e-05 | 5.1758e-05 |   0.0 |  0.00
Modify  | 14.132     | 14.132     | 14.132     |   0.0 |  9.75
Other   |            | 0.009993   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7668 ave        7668 max        7668 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         459680 ave      459680 max      459680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 459680
Ave neighs/atom = 229.84
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.700239265749, Press = -0.0498258872665575
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.5 | 248.5 | 248.5 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     47000  -71518.668     -3101.3429     -73389.862     -3182.4856      314.03043      314.03043      40605.048      40605.048     -361.88719     -366.68219    
     48000  -71491.338     -3100.1578     -73370.854     -3181.6613      315.42697      315.42697      40328.884      40328.884      841.99319      853.1496     
Loop time of 145.227 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.595 ns/day, 40.341 hours/ns, 6.886 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.75     | 129.75     | 129.75     |   0.0 | 89.34
Neigh   | 1.2963     | 1.2963     | 1.2963     |   0.0 |  0.89
Comm    | 0.033142   | 0.033142   | 0.033142   |   0.0 |  0.02
Output  | 5.1427e-05 | 5.1427e-05 | 5.1427e-05 |   0.0 |  0.00
Modify  | 14.135     | 14.135     | 14.135     |   0.0 |  9.73
Other   |            | 0.01003    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7883 ave        7883 max        7883 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         463500 ave      463500 max      463500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 463500
Ave neighs/atom = 231.75
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.773746111912, Press = 2.39431779460349
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     48000  -71491.338     -3100.1578     -73370.854     -3181.6613      315.42697      315.42697      40328.884      40328.884      841.99319      853.1496     
     49000  -71471.547     -3099.2996     -73336.467     -3180.1702      312.97764      312.97764      40631.27       40631.27      -466.65127     -472.8344     
Loop time of 144.995 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.596 ns/day, 40.276 hours/ns, 6.897 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.53     | 129.53     | 129.53     |   0.0 | 89.34
Neigh   | 1.2927     | 1.2927     | 1.2927     |   0.0 |  0.89
Comm    | 0.033281   | 0.033281   | 0.033281   |   0.0 |  0.02
Output  | 5.2709e-05 | 5.2709e-05 | 5.2709e-05 |   0.0 |  0.00
Modify  | 14.126     | 14.126     | 14.126     |   0.0 |  9.74
Other   |            | 0.009968   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7677 ave        7677 max        7677 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         459380 ave      459380 max      459380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 459380
Ave neighs/atom = 229.69
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.765327688048, Press = 0.162935631356516
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.5 | 248.5 | 248.5 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     49000  -71471.547     -3099.2996     -73336.467     -3180.1702      312.97764      312.97764      40631.27       40631.27      -466.65127     -472.8344     
     50000  -71588.862     -3104.3868     -73401.28      -3182.9808      304.16651      304.16651      40451.233      40451.233      308.10976      312.19222    
Loop time of 145.216 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.595 ns/day, 40.338 hours/ns, 6.886 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.78     | 129.78     | 129.78     |   0.0 | 89.37
Neigh   | 1.2369     | 1.2369     | 1.2369     |   0.0 |  0.85
Comm    | 0.033238   | 0.033238   | 0.033238   |   0.0 |  0.02
Output  | 4.1558e-05 | 4.1558e-05 | 4.1558e-05 |   0.0 |  0.00
Modify  | 14.158     | 14.158     | 14.158     |   0.0 |  9.75
Other   |            | 0.01007    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7866 ave        7866 max        7866 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         461910 ave      461910 max      461910 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 461910
Ave neighs/atom = 230.955
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.727298107744, Press = 1.44064587606959
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     50000  -71588.862     -3104.3868     -73401.28      -3182.9808      304.16651      304.16651      40451.233      40451.233      308.10976      312.19222    
     51000  -71487.31      -3099.9831     -73381.093     -3182.1053      317.82134      317.82134      40551.891      40551.891     -138.96605     -140.80735    
Loop time of 145.212 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.595 ns/day, 40.337 hours/ns, 6.886 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.73     | 129.73     | 129.73     |   0.0 | 89.34
Neigh   | 1.2962     | 1.2962     | 1.2962     |   0.0 |  0.89
Comm    | 0.033331   | 0.033331   | 0.033331   |   0.0 |  0.02
Output  | 4.6568e-05 | 4.6568e-05 | 4.6568e-05 |   0.0 |  0.00
Modify  | 14.143     | 14.143     | 14.143     |   0.0 |  9.74
Other   |            | 0.01006    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7792 ave        7792 max        7792 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         461141 ave      461141 max      461141 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 461141
Ave neighs/atom = 230.5705
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.714420669609, Press = 0.323742473767029
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     51000  -71487.31      -3099.9831     -73381.093     -3182.1053      317.82134      317.82134      40551.891      40551.891     -138.96605     -140.80735    
     52000  -71504.287     -3100.7193     -73345.352     -3180.5555      308.97413      308.97413      40532.594      40532.594     -176.15467     -178.48872    
Loop time of 145.197 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.595 ns/day, 40.333 hours/ns, 6.887 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.77     | 129.77     | 129.77     |   0.0 | 89.38
Neigh   | 1.2361     | 1.2361     | 1.2361     |   0.0 |  0.85
Comm    | 0.033228   | 0.033228   | 0.033228   |   0.0 |  0.02
Output  | 5.2008e-05 | 5.2008e-05 | 5.2008e-05 |   0.0 |  0.00
Modify  | 14.145     | 14.145     | 14.145     |   0.0 |  9.74
Other   |            | 0.01004    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7805 ave        7805 max        7805 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         461950 ave      461950 max      461950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 461950
Ave neighs/atom = 230.975
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.70971511534, Press = 1.52714944559914
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     52000  -71504.287     -3100.7193     -73345.352     -3180.5555      308.97413      308.97413      40532.594      40532.594     -176.15467     -178.48872    
     53000  -71578.843     -3103.9524     -73417.196     -3183.6709      308.51895      308.51895      40474.426      40474.426      241.12514      244.32005    
Loop time of 144.827 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.597 ns/day, 40.230 hours/ns, 6.905 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.38     | 129.38     | 129.38     |   0.0 | 89.34
Neigh   | 1.2932     | 1.2932     | 1.2932     |   0.0 |  0.89
Comm    | 0.033215   | 0.033215   | 0.033215   |   0.0 |  0.02
Output  | 4.8581e-05 | 4.8581e-05 | 4.8581e-05 |   0.0 |  0.00
Modify  | 14.109     | 14.109     | 14.109     |   0.0 |  9.74
Other   |            | 0.01004    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7797 ave        7797 max        7797 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         460916 ave      460916 max      460916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 460916
Ave neighs/atom = 230.458
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.719131889759, Press = -0.356126285651904
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 248.6 | 248.6 | 248.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     53000  -71578.843     -3103.9524     -73417.196     -3183.6709      308.51895      308.51895      40474.426      40474.426      241.12514      244.32005    
     54000  -71481.211     -3099.7187     -73345.982     -3180.5828      312.95234      312.95234      40552.301      40552.301     -178.19127     -180.5523     
Loop time of 145.482 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.594 ns/day, 40.412 hours/ns, 6.874 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.94     | 129.94     | 129.94     |   0.0 | 89.32
Neigh   | 1.3554     | 1.3554     | 1.3554     |   0.0 |  0.93
Comm    | 0.033453   | 0.033453   | 0.033453   |   0.0 |  0.02
Output  | 4.7639e-05 | 4.7639e-05 | 4.7639e-05 |   0.0 |  0.00
Modify  | 14.143     | 14.143     | 14.143     |   0.0 |  9.72
Other   |            | 0.01       |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7800 ave        7800 max        7800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         462254 ave      462254 max      462254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 462254
Ave neighs/atom = 231.127
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.68998356964, Press = 2.32061436651987
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     54000  -71481.211     -3099.7187     -73345.982     -3180.5828      312.95234      312.95234      40552.301      40552.301     -178.19127     -180.5523     
     55000  -71590.606     -3104.4625     -73397.211     -3182.8043      303.19084      303.19084      40523.125      40523.125     -108.17063     -109.60389    
Loop time of 144.731 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.597 ns/day, 40.203 hours/ns, 6.909 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.27     | 129.27     | 129.27     |   0.0 | 89.32
Neigh   | 1.2902     | 1.2902     | 1.2902     |   0.0 |  0.89
Comm    | 0.033375   | 0.033375   | 0.033375   |   0.0 |  0.02
Output  | 4.0606e-05 | 4.0606e-05 | 4.0606e-05 |   0.0 |  0.00
Modify  | 14.128     | 14.128     | 14.128     |   0.0 |  9.76
Other   |            | 0.0101     |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7809 ave        7809 max        7809 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         460876 ave      460876 max      460876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 460876
Ave neighs/atom = 230.438
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.660926673568, Press = 0.331805357599734
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     55000  -71590.606     -3104.4625     -73397.211     -3182.8043      303.19084      303.19084      40523.125      40523.125     -108.17063     -109.60389    
     56000  -71498.668     -3100.4757     -73349.871     -3180.7514      310.67544      310.67544      40510.071      40510.071     -11.301259     -11.451001    
Loop time of 144.983 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.596 ns/day, 40.273 hours/ns, 6.897 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.55     | 129.55     | 129.55     |   0.0 | 89.36
Neigh   | 1.2336     | 1.2336     | 1.2336     |   0.0 |  0.85
Comm    | 0.033076   | 0.033076   | 0.033076   |   0.0 |  0.02
Output  | 4.5295e-05 | 4.5295e-05 | 4.5295e-05 |   0.0 |  0.00
Modify  | 14.152     | 14.152     | 14.152     |   0.0 |  9.76
Other   |            | 0.01005    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7823 ave        7823 max        7823 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         462281 ave      462281 max      462281 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 462281
Ave neighs/atom = 231.1405
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.635911410219, Press = 1.00747717591725
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     56000  -71498.668     -3100.4757     -73349.871     -3180.7514      310.67544      310.67544      40510.071      40510.071     -11.301259     -11.451001    
     57000  -71589.652     -3104.4211     -73449.934     -3185.0906      312.19923      312.19923      40553.889      40553.889     -90.244572     -91.440313    
Loop time of 144.999 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.596 ns/day, 40.277 hours/ns, 6.897 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.57     | 129.57     | 129.57     |   0.0 | 89.36
Neigh   | 1.2357     | 1.2357     | 1.2357     |   0.0 |  0.85
Comm    | 0.033111   | 0.033111   | 0.033111   |   0.0 |  0.02
Output  | 4.8791e-05 | 4.8791e-05 | 4.8791e-05 |   0.0 |  0.00
Modify  | 14.155     | 14.155     | 14.155     |   0.0 |  9.76
Other   |            | 0.0101     |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7732 ave        7732 max        7732 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         461309 ave      461309 max      461309 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 461309
Ave neighs/atom = 230.6545
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.631347342418, Press = 0.471112385679266
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     57000  -71589.652     -3104.4211     -73449.934     -3185.0906      312.19923      312.19923      40553.889      40553.889     -90.244572     -91.440313    
     58000  -71474.227     -3099.4158     -73337.542     -3180.2168      312.70812      312.70812      40391.576      40391.576      541.15269      548.32296    
Loop time of 145.307 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.595 ns/day, 40.363 hours/ns, 6.882 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.83     | 129.83     | 129.83     |   0.0 | 89.35
Neigh   | 1.2945     | 1.2945     | 1.2945     |   0.0 |  0.89
Comm    | 0.033279   | 0.033279   | 0.033279   |   0.0 |  0.02
Output  | 4.4043e-05 | 4.4043e-05 | 4.4043e-05 |   0.0 |  0.00
Modify  | 14.135     | 14.135     | 14.135     |   0.0 |  9.73
Other   |            | 0.009976   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7907 ave        7907 max        7907 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         463646 ave      463646 max      463646 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 463646
Ave neighs/atom = 231.823
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.61534406006, Press = 1.19108625450621
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     58000  -71474.227     -3099.4158     -73337.542     -3180.2168      312.70812      312.70812      40391.576      40391.576      541.15269      548.32296    
     59000  -71508.2       -3100.889      -73330.31      -3179.9032      305.79285      305.79285      40713.427      40713.427     -1022.0247     -1035.5665    
Loop time of 145.224 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.595 ns/day, 40.340 hours/ns, 6.886 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.74     | 129.74     | 129.74     |   0.0 | 89.34
Neigh   | 1.2937     | 1.2937     | 1.2937     |   0.0 |  0.89
Comm    | 0.033216   | 0.033216   | 0.033216   |   0.0 |  0.02
Output  | 4.797e-05  | 4.797e-05  | 4.797e-05  |   0.0 |  0.00
Modify  | 14.147     | 14.147     | 14.147     |   0.0 |  9.74
Other   |            | 0.01001    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7757 ave        7757 max        7757 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         460037 ave      460037 max      460037 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 460037
Ave neighs/atom = 230.0185
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.582591339049, Press = 0.275342243943051
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     59000  -71508.2       -3100.889      -73330.31      -3179.9032      305.79285      305.79285      40713.427      40713.427     -1022.0247     -1035.5665    
     60000  -71523.578     -3101.5559     -73416.226     -3183.6288      317.63082      317.63082      40372.663      40372.663      618.93359      627.13446    
Loop time of 145.477 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.594 ns/day, 40.410 hours/ns, 6.874 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 130        | 130        | 130        |   0.0 | 89.36
Neigh   | 1.2954     | 1.2954     | 1.2954     |   0.0 |  0.89
Comm    | 0.033401   | 0.033401   | 0.033401   |   0.0 |  0.02
Output  | 4.818e-05  | 4.818e-05  | 4.818e-05  |   0.0 |  0.00
Modify  | 14.143     | 14.143     | 14.143     |   0.0 |  9.72
Other   |            | 0.01005    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7934 ave        7934 max        7934 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         463534 ave      463534 max      463534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 463534
Ave neighs/atom = 231.767
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.536447555475, Press = 1.04349773846103
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     60000  -71523.578     -3101.5559     -73416.226     -3183.6288      317.63082      317.63082      40372.663      40372.663      618.93359      627.13446    
     61000  -71521.162     -3101.4511     -73358.84      -3181.1404      308.40569      308.40569      40623.502      40623.502     -535.99563     -543.09757    
Loop time of 146.416 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.590 ns/day, 40.671 hours/ns, 6.830 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 130.9      | 130.9      | 130.9      |   0.0 | 89.40
Neigh   | 1.2985     | 1.2985     | 1.2985     |   0.0 |  0.89
Comm    | 0.034814   | 0.034814   | 0.034814   |   0.0 |  0.02
Output  | 5.2428e-05 | 5.2428e-05 | 5.2428e-05 |   0.0 |  0.00
Modify  | 14.172     | 14.172     | 14.172     |   0.0 |  9.68
Other   |            | 0.01104    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7834 ave        7834 max        7834 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         461237 ave      461237 max      461237 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 461237
Ave neighs/atom = 230.6185
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.54395255128, Press = 0.8983908964206
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     61000  -71521.162     -3101.4511     -73358.84      -3181.1404      308.40569      308.40569      40623.502      40623.502     -535.99563     -543.09757    
     62000  -71526.478     -3101.6816     -73367.625     -3181.5213      308.9878       308.9878       40381.938      40381.938      469.25099      475.46856    
Loop time of 146.019 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.592 ns/day, 40.561 hours/ns, 6.848 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 130.53     | 130.53     | 130.53     |   0.0 | 89.39
Neigh   | 1.2974     | 1.2974     | 1.2974     |   0.0 |  0.89
Comm    | 0.034241   | 0.034241   | 0.034241   |   0.0 |  0.02
Output  | 4.9393e-05 | 4.9393e-05 | 4.9393e-05 |   0.0 |  0.00
Modify  | 14.148     | 14.148     | 14.148     |   0.0 |  9.69
Other   |            | 0.01055    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7853 ave        7853 max        7853 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         463340 ave      463340 max      463340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 463340
Ave neighs/atom = 231.67
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.528044671509, Press = 0.641864988110562
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     62000  -71526.478     -3101.6816     -73367.625     -3181.5213      308.9878       308.9878       40381.938      40381.938      469.25099      475.46856    
     63000  -71486.762     -3099.9594     -73374.107     -3181.8024      316.74095      316.74095      40659.28       40659.28      -652.15297     -660.79399    
Loop time of 145.315 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.595 ns/day, 40.365 hours/ns, 6.882 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.89     | 129.89     | 129.89     |   0.0 | 89.39
Neigh   | 1.2372     | 1.2372     | 1.2372     |   0.0 |  0.85
Comm    | 0.033532   | 0.033532   | 0.033532   |   0.0 |  0.02
Output  | 5.6216e-05 | 5.6216e-05 | 5.6216e-05 |   0.0 |  0.00
Modify  | 14.14      | 14.14      | 14.14      |   0.0 |  9.73
Other   |            | 0.01023    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7763 ave        7763 max        7763 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         461389 ave      461389 max      461389 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 461389
Ave neighs/atom = 230.6945
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.526583894087, Press = 0.964422235744679
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     63000  -71486.762     -3099.9594     -73374.107     -3181.8024      316.74095      316.74095      40659.28       40659.28      -652.15297     -660.79399    
     64000  -71562.561     -3103.2463     -73400.57      -3182.9499      308.46113      308.46113      40335.328      40335.328      767.21127      777.37682    
Loop time of 145.153 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.595 ns/day, 40.320 hours/ns, 6.889 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.73     | 129.73     | 129.73     |   0.0 | 89.38
Neigh   | 1.2364     | 1.2364     | 1.2364     |   0.0 |  0.85
Comm    | 0.033362   | 0.033362   | 0.033362   |   0.0 |  0.02
Output  | 4.6949e-05 | 4.6949e-05 | 4.6949e-05 |   0.0 |  0.00
Modify  | 14.14      | 14.14      | 14.14      |   0.0 |  9.74
Other   |            | 0.01015    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7848 ave        7848 max        7848 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         463009 ave      463009 max      463009 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 463009
Ave neighs/atom = 231.5045
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.493370732773, Press = 0.427352573183095
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     64000  -71562.561     -3103.2463     -73400.57      -3182.9499      308.46113      308.46113      40335.328      40335.328      767.21127      777.37682    
     65000  -71515.779     -3101.2177     -73400.671     -3182.9543      316.3292       316.3292       40654.264      40654.264     -478.56577     -484.90677    
Loop time of 150.488 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.574 ns/day, 41.802 hours/ns, 6.645 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 134.86     | 134.86     | 134.86     |   0.0 | 89.62
Neigh   | 1.36       | 1.36       | 1.36       |   0.0 |  0.90
Comm    | 0.034961   | 0.034961   | 0.034961   |   0.0 |  0.02
Output  | 5.859e-05  | 5.859e-05  | 5.859e-05  |   0.0 |  0.00
Modify  | 14.219     | 14.219     | 14.219     |   0.0 |  9.45
Other   |            | 0.0109     |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7673 ave        7673 max        7673 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         460165 ave      460165 max      460165 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 460165
Ave neighs/atom = 230.0825
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.499956911261, Press = 1.15945186697468
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     65000  -71515.779     -3101.2177     -73400.671     -3182.9543      316.3292       316.3292       40654.264      40654.264     -478.56577     -484.90677    
     66000  -71565.896     -3103.3909     -73426.332     -3184.0671      312.22508      312.22508      40415.61       40415.61       483.70332      490.11239    
Loop time of 144.883 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.596 ns/day, 40.245 hours/ns, 6.902 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.41     | 129.41     | 129.41     |   0.0 | 89.32
Neigh   | 1.2933     | 1.2933     | 1.2933     |   0.0 |  0.89
Comm    | 0.033513   | 0.033513   | 0.033513   |   0.0 |  0.02
Output  | 4.8471e-05 | 4.8471e-05 | 4.8471e-05 |   0.0 |  0.00
Modify  | 14.133     | 14.133     | 14.133     |   0.0 |  9.75
Other   |            | 0.01011    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7832 ave        7832 max        7832 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         462194 ave      462194 max      462194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 462194
Ave neighs/atom = 231.097
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.491241062232, Press = 0.360338218324729
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     66000  -71565.896     -3103.3909     -73426.332     -3184.0671      312.22508      312.22508      40415.61       40415.61       483.70332      490.11239    
     67000  -71403.529     -3096.3501     -73327.943     -3179.8005      322.96195      322.96195      40597.096      40597.096     -318.38917     -322.60783    
Loop time of 145.124 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.595 ns/day, 40.312 hours/ns, 6.891 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.66     | 129.66     | 129.66     |   0.0 | 89.34
Neigh   | 1.2878     | 1.2878     | 1.2878     |   0.0 |  0.89
Comm    | 0.033443   | 0.033443   | 0.033443   |   0.0 |  0.02
Output  | 4.1588e-05 | 4.1588e-05 | 4.1588e-05 |   0.0 |  0.00
Modify  | 14.132     | 14.132     | 14.132     |   0.0 |  9.74
Other   |            | 0.01013    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7731 ave        7731 max        7731 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         461129 ave      461129 max      461129 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 461129
Ave neighs/atom = 230.5645
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.527216264352, Press = 1.03992258535594
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     67000  -71403.529     -3096.3501     -73327.943     -3179.8005      322.96195      322.96195      40597.096      40597.096     -318.38917     -322.60783    
     68000  -71498.303     -3100.4598     -73393.719     -3182.6529      318.09552      318.09552      40507.036      40507.036      141.2276       143.09887    
Loop time of 144.739 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.597 ns/day, 40.205 hours/ns, 6.909 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.33     | 129.33     | 129.33     |   0.0 | 89.36
Neigh   | 1.2324     | 1.2324     | 1.2324     |   0.0 |  0.85
Comm    | 0.033259   | 0.033259   | 0.033259   |   0.0 |  0.02
Output  | 0.00014563 | 0.00014563 | 0.00014563 |   0.0 |  0.00
Modify  | 14.131     | 14.131     | 14.131     |   0.0 |  9.76
Other   |            | 0.01008    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7792 ave        7792 max        7792 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         461439 ave      461439 max      461439 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 461439
Ave neighs/atom = 230.7195
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.547905436486, Press = 0.376308360279135
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     68000  -71498.303     -3100.4598     -73393.719     -3182.6529      318.09552      318.09552      40507.036      40507.036      141.2276       143.09887    
     69000  -71508.552     -3100.9043     -73400.242     -3182.9357      317.47011      317.47011      40591.273      40591.273     -153.13225     -155.16125    
Loop time of 145.636 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.593 ns/day, 40.454 hours/ns, 6.866 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 130.18     | 130.18     | 130.18     |   0.0 | 89.39
Neigh   | 1.2395     | 1.2395     | 1.2395     |   0.0 |  0.85
Comm    | 0.03397    | 0.03397    | 0.03397    |   0.0 |  0.02
Output  | 5.1026e-05 | 5.1026e-05 | 5.1026e-05 |   0.0 |  0.00
Modify  | 14.173     | 14.173     | 14.173     |   0.0 |  9.73
Other   |            | 0.01034    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7772 ave        7772 max        7772 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         461239 ave      461239 max      461239 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 461239
Ave neighs/atom = 230.6195
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.568926966301, Press = 0.880701324484109
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     69000  -71508.552     -3100.9043     -73400.242     -3182.9357      317.47011      317.47011      40591.273      40591.273     -153.13225     -155.16125    
     70000  -71429.527     -3097.4774     -73320.734     -3179.4879      317.38911      317.38911      40486.267      40486.267      57.741869      58.506949    
Loop time of 145.258 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.595 ns/day, 40.350 hours/ns, 6.884 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.76     | 129.76     | 129.76     |   0.0 | 89.33
Neigh   | 1.296      | 1.296      | 1.296      |   0.0 |  0.89
Comm    | 0.033174   | 0.033174   | 0.033174   |   0.0 |  0.02
Output  | 5.0946e-05 | 5.0946e-05 | 5.0946e-05 |   0.0 |  0.00
Modify  | 14.16      | 14.16      | 14.16      |   0.0 |  9.75
Other   |            | 0.01002    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7708 ave        7708 max        7708 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         462219 ave      462219 max      462219 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 462219
Ave neighs/atom = 231.1095
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.592036502824, Press = 0.378518454953741
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     70000  -71429.527     -3097.4774     -73320.734     -3179.4879      317.38911      317.38911      40486.267      40486.267      57.741869      58.506949    
     71000  -71540.22      -3102.2775     -73358.341     -3181.1187      305.12361      305.12361      40599.008      40599.008     -374.22954     -379.18808    
Loop time of 147.527 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.586 ns/day, 40.980 hours/ns, 6.778 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 132.05     | 132.05     | 132.05     |   0.0 | 89.51
Neigh   | 1.2359     | 1.2359     | 1.2359     |   0.0 |  0.84
Comm    | 0.033438   | 0.033438   | 0.033438   |   0.0 |  0.02
Output  | 5.9092e-05 | 5.9092e-05 | 5.9092e-05 |   0.0 |  0.00
Modify  | 14.197     | 14.197     | 14.197     |   0.0 |  9.62
Other   |            | 0.01024    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7749 ave        7749 max        7749 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         461518 ave      461518 max      461518 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 461518
Ave neighs/atom = 230.759
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.637079777825, Press = 0.529080218089989
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     71000  -71540.22      -3102.2775     -73358.341     -3181.1187      305.12361      305.12361      40599.008      40599.008     -374.22954     -379.18808    
     72000  -71440.486     -3097.9527     -73327.979     -3179.8021      316.76583      316.76583      40427.375      40427.375      377.65217      382.65606    
Loop time of 145.372 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.594 ns/day, 40.381 hours/ns, 6.879 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.88     | 129.88     | 129.88     |   0.0 | 89.34
Neigh   | 1.2937     | 1.2937     | 1.2937     |   0.0 |  0.89
Comm    | 0.035896   | 0.035896   | 0.035896   |   0.0 |  0.02
Output  | 5.4653e-05 | 5.4653e-05 | 5.4653e-05 |   0.0 |  0.00
Modify  | 14.15      | 14.15      | 14.15      |   0.0 |  9.73
Other   |            | 0.01166    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7815 ave        7815 max        7815 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         463183 ave      463183 max      463183 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 463183
Ave neighs/atom = 231.5915
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.67215646112, Press = 0.865009769737881
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     72000  -71440.486     -3097.9527     -73327.979     -3179.8021      316.76583      316.76583      40427.375      40427.375      377.65217      382.65606    
     73000  -71535.439     -3102.0702     -73341.843     -3180.4033      303.15715      303.15715      40602.793      40602.793     -372.53584     -377.47194    
Loop time of 145.13 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.595 ns/day, 40.314 hours/ns, 6.890 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.71     | 129.71     | 129.71     |   0.0 | 89.38
Neigh   | 1.234      | 1.234      | 1.234      |   0.0 |  0.85
Comm    | 0.035512   | 0.035512   | 0.035512   |   0.0 |  0.02
Output  | 4.8791e-05 | 4.8791e-05 | 4.8791e-05 |   0.0 |  0.00
Modify  | 14.138     | 14.138     | 14.138     |   0.0 |  9.74
Other   |            | 0.01163    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7723 ave        7723 max        7723 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         460664 ave      460664 max      460664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 460664
Ave neighs/atom = 230.332
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.700048751485, Press = 0.331084031347225
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     73000  -71535.439     -3102.0702     -73341.843     -3180.4033      303.15715      303.15715      40602.793      40602.793     -372.53584     -377.47194    
     74000  -71567.373     -3103.455      -73376.271     -3181.8963      303.57582      303.57582      40367.553      40367.553      581.68127      589.38854    
Loop time of 155.369 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.556 ns/day, 43.158 hours/ns, 6.436 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 139.88     | 139.88     | 139.88     |   0.0 | 90.03
Neigh   | 1.1776     | 1.1776     | 1.1776     |   0.0 |  0.76
Comm    | 0.036064   | 0.036064   | 0.036064   |   0.0 |  0.02
Output  | 5.2018e-05 | 5.2018e-05 | 5.2018e-05 |   0.0 |  0.00
Modify  | 14.261     | 14.261     | 14.261     |   0.0 |  9.18
Other   |            | 0.01217    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7847 ave        7847 max        7847 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         463882 ave      463882 max      463882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 463882
Ave neighs/atom = 231.941
Neighbor list builds = 20
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.664735748917, Press = 1.14694849803687
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     74000  -71567.373     -3103.455      -73376.271     -3181.8963      303.57582      303.57582      40367.553      40367.553      581.68127      589.38854    
     75000  -71453.509     -3098.5174     -73347.213     -3180.6362      317.80818      317.80818      40689.212      40689.212     -738.01281     -747.79148    
Loop time of 145.263 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.595 ns/day, 40.351 hours/ns, 6.884 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.77     | 129.77     | 129.77     |   0.0 | 89.33
Neigh   | 1.2936     | 1.2936     | 1.2936     |   0.0 |  0.89
Comm    | 0.035678   | 0.035678   | 0.035678   |   0.0 |  0.02
Output  | 5.1267e-05 | 5.1267e-05 | 5.1267e-05 |   0.0 |  0.00
Modify  | 14.154     | 14.154     | 14.154     |   0.0 |  9.74
Other   |            | 0.01158    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7639 ave        7639 max        7639 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         459802 ave      459802 max      459802 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 459802
Ave neighs/atom = 229.901
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.671811894434, Press = -0.0658196757409081
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     75000  -71453.509     -3098.5174     -73347.213     -3180.6362      317.80818      317.80818      40689.212      40689.212     -738.01281     -747.79148    
     76000  -71563.567     -3103.29       -73409.079     -3183.3189      309.72029      309.72029      40442.047      40442.047      284.91441      288.68953    
Loop time of 148.354 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.582 ns/day, 41.209 hours/ns, 6.741 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 132.87     | 132.87     | 132.87     |   0.0 | 89.57
Neigh   | 1.2375     | 1.2375     | 1.2375     |   0.0 |  0.83
Comm    | 0.036098   | 0.036098   | 0.036098   |   0.0 |  0.02
Output  | 4.6016e-05 | 4.6016e-05 | 4.6016e-05 |   0.0 |  0.00
Modify  | 14.195     | 14.195     | 14.195     |   0.0 |  9.57
Other   |            | 0.01172    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7781 ave        7781 max        7781 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         462666 ave      462666 max      462666 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 462666
Ave neighs/atom = 231.333
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.659572420387, Press = 0.93508232436029
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     76000  -71563.567     -3103.29       -73409.079     -3183.3189      309.72029      309.72029      40442.047      40442.047      284.91441      288.68953    
     77000  -71481.814     -3099.7448     -73309.693     -3179.0091      306.76119      306.76119      40578.807      40578.807     -514.57754     -521.39569    
Loop time of 145.709 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.593 ns/day, 40.475 hours/ns, 6.863 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 130.19     | 130.19     | 130.19     |   0.0 | 89.35
Neigh   | 1.2977     | 1.2977     | 1.2977     |   0.0 |  0.89
Comm    | 0.035703   | 0.035703   | 0.035703   |   0.0 |  0.02
Output  | 5.6506e-05 | 5.6506e-05 | 5.6506e-05 |   0.0 |  0.00
Modify  | 14.177     | 14.177     | 14.177     |   0.0 |  9.73
Other   |            | 0.01167    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7677 ave        7677 max        7677 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         460644 ave      460644 max      460644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 460644
Ave neighs/atom = 230.322
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.669314524705, Press = 0.316513433279619
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     77000  -71481.814     -3099.7448     -73309.693     -3179.0091      306.76119      306.76119      40578.807      40578.807     -514.57754     -521.39569    
     78000  -71547.542     -3102.5951     -73388.733     -3182.4367      308.99524      308.99524      40402.985      40402.985      321.17378      325.42933    
Loop time of 145.732 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.593 ns/day, 40.481 hours/ns, 6.862 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 130.29     | 130.29     | 130.29     |   0.0 | 89.41
Neigh   | 1.24       | 1.24       | 1.24       |   0.0 |  0.85
Comm    | 0.035541   | 0.035541   | 0.035541   |   0.0 |  0.02
Output  | 5.302e-05  | 5.302e-05  | 5.302e-05  |   0.0 |  0.00
Modify  | 14.15      | 14.15      | 14.15      |   0.0 |  9.71
Other   |            | 0.0116     |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7785 ave        7785 max        7785 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         462023 ave      462023 max      462023 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 462023
Ave neighs/atom = 231.0115
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.635918643204, Press = 0.742263450851587
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     78000  -71547.542     -3102.5951     -73388.733     -3182.4367      308.99524      308.99524      40402.985      40402.985      321.17378      325.42933    
     79000  -71519.133     -3101.3631     -73343.003     -3180.4536      306.08823      306.08823      40643.984      40643.984     -758.29465     -768.34205    
Loop time of 145.781 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.593 ns/day, 40.495 hours/ns, 6.860 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 130.23     | 130.23     | 130.23     |   0.0 | 89.34
Neigh   | 1.297      | 1.297      | 1.297      |   0.0 |  0.89
Comm    | 0.035578   | 0.035578   | 0.035578   |   0.0 |  0.02
Output  | 5.8571e-05 | 5.8571e-05 | 5.8571e-05 |   0.0 |  0.00
Modify  | 14.203     | 14.203     | 14.203     |   0.0 |  9.74
Other   |            | 0.01158    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7600 ave        7600 max        7600 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         460311 ave      460311 max      460311 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 460311
Ave neighs/atom = 230.1555
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.634862137043, Press = 0.382751816825579
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     79000  -71519.133     -3101.3631     -73343.003     -3180.4536      306.08823      306.08823      40643.984      40643.984     -758.29465     -768.34205    
     80000  -71540.207     -3102.277      -73378.695     -3182.0013      308.54153      308.54153      40290.324      40290.324      893.33404      905.17071    
Loop time of 145.788 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.593 ns/day, 40.497 hours/ns, 6.859 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 130.27     | 130.27     | 130.27     |   0.0 | 89.36
Neigh   | 1.2981     | 1.2981     | 1.2981     |   0.0 |  0.89
Comm    | 0.035665   | 0.035665   | 0.035665   |   0.0 |  0.02
Output  | 5.1708e-05 | 5.1708e-05 | 5.1708e-05 |   0.0 |  0.00
Modify  | 14.172     | 14.172     | 14.172     |   0.0 |  9.72
Other   |            | 0.01162    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7767 ave        7767 max        7767 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         463517 ave      463517 max      463517 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 463517
Ave neighs/atom = 231.7585
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.604784435852, Press = 0.870812031928167
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     80000  -71540.207     -3102.277      -73378.695     -3182.0013      308.54153      308.54153      40290.324      40290.324      893.33404      905.17071    
     81000  -71511.663     -3101.0392     -73388.167     -3182.4121      314.92153      314.92153      40817.43       40817.43      -1377.8045     -1396.0605    
Loop time of 145.808 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.593 ns/day, 40.502 hours/ns, 6.858 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 130.29     | 130.29     | 130.29     |   0.0 | 89.36
Neigh   | 1.2968     | 1.2968     | 1.2968     |   0.0 |  0.89
Comm    | 0.035659   | 0.035659   | 0.035659   |   0.0 |  0.02
Output  | 4.4283e-05 | 4.4283e-05 | 4.4283e-05 |   0.0 |  0.00
Modify  | 14.173     | 14.173     | 14.173     |   0.0 |  9.72
Other   |            | 0.01162    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7562 ave        7562 max        7562 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         458248 ave      458248 max      458248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 458248
Ave neighs/atom = 229.124
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.6476370807, Press = 0.425027302373664
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     81000  -71511.663     -3101.0392     -73388.167     -3182.4121      314.92153      314.92153      40817.43       40817.43      -1377.8045     -1396.0605    
     82000  -71429.518     -3097.477      -73351.5       -3180.8221      322.55388      322.55388      40411.055      40411.055      512.58893      519.38073    
Loop time of 152.152 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.568 ns/day, 42.264 hours/ns, 6.572 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 136.57     | 136.57     | 136.57     |   0.0 | 89.76
Neigh   | 1.2992     | 1.2992     | 1.2992     |   0.0 |  0.85
Comm    | 0.036552   | 0.036552   | 0.036552   |   0.0 |  0.02
Output  | 4.9894e-05 | 4.9894e-05 | 4.9894e-05 |   0.0 |  0.00
Modify  | 14.233     | 14.233     | 14.233     |   0.0 |  9.35
Other   |            | 0.0121     |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7750 ave        7750 max        7750 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         462069 ave      462069 max      462069 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 462069
Ave neighs/atom = 231.0345
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.672671750661, Press = 0.689345244438481
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     82000  -71429.518     -3097.477      -73351.5       -3180.8221      322.55388      322.55388      40411.055      40411.055      512.58893      519.38073    
     83000  -71529.849     -3101.8278     -73408.851     -3183.309       315.34086      315.34086      40557.877      40557.877     -89.468499     -90.653956    
Loop time of 144.291 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.599 ns/day, 40.081 hours/ns, 6.930 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.91     | 128.91     | 128.91     |   0.0 | 89.34
Neigh   | 1.1774     | 1.1774     | 1.1774     |   0.0 |  0.82
Comm    | 0.035092   | 0.035092   | 0.035092   |   0.0 |  0.02
Output  | 5.2579e-05 | 5.2579e-05 | 5.2579e-05 |   0.0 |  0.00
Modify  | 14.155     | 14.155     | 14.155     |   0.0 |  9.81
Other   |            | 0.01152    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7632 ave        7632 max        7632 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         460492 ave      460492 max      460492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 460492
Ave neighs/atom = 230.246
Neighbor list builds = 20
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.68555761327, Press = 0.488961650860195
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     83000  -71529.849     -3101.8278     -73408.851     -3183.309       315.34086      315.34086      40557.877      40557.877     -89.468498     -90.653956    
     84000  -71613.801     -3105.4683     -73422.859     -3183.9165      303.60253      303.60253      40491.271      40491.271      109.81955      111.27466    
Loop time of 143.532 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.602 ns/day, 39.870 hours/ns, 6.967 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.17     | 128.17     | 128.17     |   0.0 | 89.30
Neigh   | 1.1801     | 1.1801     | 1.1801     |   0.0 |  0.82
Comm    | 0.033185   | 0.033185   | 0.033185   |   0.0 |  0.02
Output  | 5.1066e-05 | 5.1066e-05 | 5.1066e-05 |   0.0 |  0.00
Modify  | 14.138     | 14.138     | 14.138     |   0.0 |  9.85
Other   |            | 0.01017    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7754 ave        7754 max        7754 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         460943 ave      460943 max      460943 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 460943
Ave neighs/atom = 230.4715
Neighbor list builds = 20
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.682456611131, Press = 0.630543862808177
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     84000  -71613.801     -3105.4683     -73422.859     -3183.9165      303.60253      303.60253      40491.271      40491.271      109.81955      111.27466    
     85000  -71500.799     -3100.5681     -73340.173     -3180.3309      308.69027      308.69027      40554.78       40554.78      -107.87939     -109.30879    
Loop time of 143.592 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.602 ns/day, 39.887 hours/ns, 6.964 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.16     | 128.16     | 128.16     |   0.0 | 89.25
Neigh   | 1.2383     | 1.2383     | 1.2383     |   0.0 |  0.86
Comm    | 0.033253   | 0.033253   | 0.033253   |   0.0 |  0.02
Output  | 4.824e-05  | 4.824e-05  | 4.824e-05  |   0.0 |  0.00
Modify  | 14.152     | 14.152     | 14.152     |   0.0 |  9.86
Other   |            | 0.01004    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7656 ave        7656 max        7656 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         461137 ave      461137 max      461137 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 461137
Ave neighs/atom = 230.5685
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.655465648154, Press = 0.639326345031927
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     85000  -71500.799     -3100.5681     -73340.173     -3180.3309      308.69027      308.69027      40554.78       40554.78      -107.87939     -109.30879    
     86000  -71579.506     -3103.9811     -73450.526     -3185.1162      314.00131      314.00131      40458.342      40458.342      288.11213      291.92962    
Loop time of 143.809 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.601 ns/day, 39.947 hours/ns, 6.954 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.32     | 128.32     | 128.32     |   0.0 | 89.23
Neigh   | 1.2953     | 1.2953     | 1.2953     |   0.0 |  0.90
Comm    | 0.033712   | 0.033712   | 0.033712   |   0.0 |  0.02
Output  | 5.1567e-05 | 5.1567e-05 | 5.1567e-05 |   0.0 |  0.00
Modify  | 14.155     | 14.155     | 14.155     |   0.0 |  9.84
Other   |            | 0.01012    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7700 ave        7700 max        7700 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         461572 ave      461572 max      461572 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 461572
Ave neighs/atom = 230.786
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.656203469714, Press = 0.548605647174573
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     86000  -71579.506     -3103.9811     -73450.526     -3185.1162      314.00131      314.00131      40458.342      40458.342      288.11213      291.92962    
     87000  -71522.946     -3101.5285     -73377.909     -3181.9673      311.30657      311.30657      40537.567      40537.567     -31.001956     -31.412732    
Loop time of 143.748 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.601 ns/day, 39.930 hours/ns, 6.957 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.32     | 128.32     | 128.32     |   0.0 | 89.26
Neigh   | 1.2368     | 1.2368     | 1.2368     |   0.0 |  0.86
Comm    | 0.033283   | 0.033283   | 0.033283   |   0.0 |  0.02
Output  | 4.2771e-05 | 4.2771e-05 | 4.2771e-05 |   0.0 |  0.00
Modify  | 14.152     | 14.152     | 14.152     |   0.0 |  9.84
Other   |            | 0.01008    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7599 ave        7599 max        7599 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         461513 ave      461513 max      461513 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 461513
Ave neighs/atom = 230.7565
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.621764231572, Press = 0.646130318929372
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     87000  -71522.946     -3101.5285     -73377.909     -3181.9673      311.30657      311.30657      40537.567      40537.567     -31.001956     -31.412732    
     88000  -71492.413     -3100.2044     -73385.852     -3182.3117      317.76365      317.76365      40455.271      40455.271      369.73182      374.63076    
Loop time of 143.474 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.602 ns/day, 39.854 hours/ns, 6.970 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.1      | 128.1      | 128.1      |   0.0 | 89.29
Neigh   | 1.1763     | 1.1763     | 1.1763     |   0.0 |  0.82
Comm    | 0.032998   | 0.032998   | 0.032998   |   0.0 |  0.02
Output  | 5.5494e-05 | 5.5494e-05 | 5.5494e-05 |   0.0 |  0.00
Modify  | 14.151     | 14.151     | 14.151     |   0.0 |  9.86
Other   |            | 0.0101     |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7729 ave        7729 max        7729 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         461169 ave      461169 max      461169 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 461169
Ave neighs/atom = 230.5845
Neighbor list builds = 20
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.624053085354, Press = 0.225545629343925
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     88000  -71492.413     -3100.2044     -73385.852     -3182.3117      317.76365      317.76365      40455.271      40455.271      369.73182      374.63076    
     89000  -71578.111     -3103.9206     -73418.621     -3183.7327      308.88098      308.88098      40648.059      40648.059     -534.21532     -541.29367    
Loop time of 143.719 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.601 ns/day, 39.922 hours/ns, 6.958 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.28     | 128.28     | 128.28     |   0.0 | 89.26
Neigh   | 1.2359     | 1.2359     | 1.2359     |   0.0 |  0.86
Comm    | 0.033177   | 0.033177   | 0.033177   |   0.0 |  0.02
Output  | 4.7429e-05 | 4.7429e-05 | 4.7429e-05 |   0.0 |  0.00
Modify  | 14.157     | 14.157     | 14.157     |   0.0 |  9.85
Other   |            | 0.009903   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7629 ave        7629 max        7629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         460228 ave      460228 max      460228 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 460228
Ave neighs/atom = 230.114
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.589753802195, Press = 0.970320583759878
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     89000  -71578.111     -3103.9206     -73418.621     -3183.7327      308.88098      308.88098      40648.059      40648.059     -534.21532     -541.29367    
     90000  -71484.374     -3099.8558     -73383.077     -3182.1914      318.64699      318.64699      40401.551      40401.551      587.15944      594.9393     
Loop time of 143.546 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.602 ns/day, 39.874 hours/ns, 6.966 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.15     | 128.15     | 128.15     |   0.0 | 89.27
Neigh   | 1.2344     | 1.2344     | 1.2344     |   0.0 |  0.86
Comm    | 0.033066   | 0.033066   | 0.033066   |   0.0 |  0.02
Output  | 4.793e-05  | 4.793e-05  | 4.793e-05  |   0.0 |  0.00
Modify  | 14.121     | 14.121     | 14.121     |   0.0 |  9.84
Other   |            | 0.009845   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7777 ave        7777 max        7777 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         461595 ave      461595 max      461595 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 461595
Ave neighs/atom = 230.7975
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.57681883242, Press = 0.0353419139974296
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     90000  -71484.374     -3099.8558     -73383.077     -3182.1914      318.64699      318.64699      40401.551      40401.551      587.15944      594.9393     
     91000  -71454.025     -3098.5398     -73344.373     -3180.513       317.24492      317.24492      40538.925      40538.925     -82.118902     -83.206978    
Loop time of 144.134 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.599 ns/day, 40.037 hours/ns, 6.938 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.62     | 128.62     | 128.62     |   0.0 | 89.24
Neigh   | 1.2974     | 1.2974     | 1.2974     |   0.0 |  0.90
Comm    | 0.033253   | 0.033253   | 0.033253   |   0.0 |  0.02
Output  | 4.761e-05  | 4.761e-05  | 4.761e-05  |   0.0 |  0.00
Modify  | 14.172     | 14.172     | 14.172     |   0.0 |  9.83
Other   |            | 0.009889   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7713 ave        7713 max        7713 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         461315 ave      461315 max      461315 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 461315
Ave neighs/atom = 230.6575
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.568961260872, Press = 0.943499596981194
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     91000  -71454.025     -3098.5398     -73344.373     -3180.513       317.24492      317.24492      40538.925      40538.925     -82.118902     -83.206978    
     92000  -71553.456     -3102.8515     -73359.325     -3181.1614      303.06746      303.06746      40530.15       40530.15      -183.23787     -185.66577    
Loop time of 143.723 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.601 ns/day, 39.923 hours/ns, 6.958 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.3      | 128.3      | 128.3      |   0.0 | 89.27
Neigh   | 1.2366     | 1.2366     | 1.2366     |   0.0 |  0.86
Comm    | 0.033194   | 0.033194   | 0.033194   |   0.0 |  0.02
Output  | 4.1047e-05 | 4.1047e-05 | 4.1047e-05 |   0.0 |  0.00
Modify  | 14.143     | 14.143     | 14.143     |   0.0 |  9.84
Other   |            | 0.009821   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7676 ave        7676 max        7676 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         461110 ave      461110 max      461110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 461110
Ave neighs/atom = 230.555
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.573949054149, Press = 0.346715224945918
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     92000  -71553.456     -3102.8515     -73359.325     -3181.1614      303.06746      303.06746      40530.15       40530.15      -183.23787     -185.66577    
     93000  -71504.904     -3100.7461     -73348.315     -3180.684       309.36788      309.36788      40521.771      40521.771     -70.043499     -70.971575    
Loop time of 144.026 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.600 ns/day, 40.007 hours/ns, 6.943 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.53     | 128.53     | 128.53     |   0.0 | 89.24
Neigh   | 1.2989     | 1.2989     | 1.2989     |   0.0 |  0.90
Comm    | 0.033306   | 0.033306   | 0.033306   |   0.0 |  0.02
Output  | 5.0094e-05 | 5.0094e-05 | 5.0094e-05 |   0.0 |  0.00
Modify  | 14.152     | 14.152     | 14.152     |   0.0 |  9.83
Other   |            | 0.009824   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7704 ave        7704 max        7704 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         461758 ave      461758 max      461758 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 461758
Ave neighs/atom = 230.879
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.585887439096, Press = 0.675863479491811
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     93000  -71504.904     -3100.7461     -73348.315     -3180.684       309.36788      309.36788      40521.771      40521.771     -70.043499     -70.971575    
     94000  -71563.34      -3103.2801     -73391.899     -3182.574       306.8754       306.8754       40509.422      40509.422     -70.641787     -71.577791    
Loop time of 143.855 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.601 ns/day, 39.960 hours/ns, 6.951 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.43     | 128.43     | 128.43     |   0.0 | 89.28
Neigh   | 1.2374     | 1.2374     | 1.2374     |   0.0 |  0.86
Comm    | 0.033202   | 0.033202   | 0.033202   |   0.0 |  0.02
Output  | 4.9593e-05 | 4.9593e-05 | 4.9593e-05 |   0.0 |  0.00
Modify  | 14.141     | 14.141     | 14.141     |   0.0 |  9.83
Other   |            | 0.009876   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7685 ave        7685 max        7685 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         460552 ave      460552 max      460552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 460552
Ave neighs/atom = 230.276
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.590864376799, Press = 0.111931716340462
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     94000  -71563.34      -3103.2801     -73391.899     -3182.574       306.8754       306.8754       40509.422      40509.422     -70.641787     -71.577791    
     95000  -71456.707     -3098.6561     -73378.68      -3182.0007      322.55234      322.55234      40419.237      40419.237      454.16287      460.18053    
Loop time of 144.106 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.600 ns/day, 40.029 hours/ns, 6.939 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.68     | 128.68     | 128.68     |   0.0 | 89.29
Neigh   | 1.2391     | 1.2391     | 1.2391     |   0.0 |  0.86
Comm    | 0.033157   | 0.033157   | 0.033157   |   0.0 |  0.02
Output  | 5.27e-05   | 5.27e-05   | 5.27e-05   |   0.0 |  0.00
Modify  | 14.146     | 14.146     | 14.146     |   0.0 |  9.82
Other   |            | 0.009878   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7814 ave        7814 max        7814 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         463763 ave      463763 max      463763 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 463763
Ave neighs/atom = 231.8815
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.612945430845, Press = 1.20838747983145
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     95000  -71456.707     -3098.6561     -73378.68      -3182.0007      322.55234      322.55234      40419.237      40419.237      454.16287      460.18053    
     96000  -71517.552     -3101.2946     -73401.348     -3182.9837      316.1453       316.1453       40569.453      40569.453     -182.70943     -185.13033    
Loop time of 143.96 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.600 ns/day, 39.989 hours/ns, 6.946 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.45     | 128.45     | 128.45     |   0.0 | 89.22
Neigh   | 1.3554     | 1.3554     | 1.3554     |   0.0 |  0.94
Comm    | 0.033354   | 0.033354   | 0.033354   |   0.0 |  0.02
Output  | 5.1326e-05 | 5.1326e-05 | 5.1326e-05 |   0.0 |  0.00
Modify  | 14.114     | 14.114     | 14.114     |   0.0 |  9.80
Other   |            | 0.009839   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7637 ave        7637 max        7637 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         460803 ave      460803 max      460803 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 460803
Ave neighs/atom = 230.4015
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.634510411053, Press = 0.133246124609994
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     96000  -71517.552     -3101.2946     -73401.348     -3182.9837      316.1453       316.1453       40569.453      40569.453     -182.70943     -185.13033    
     97000  -71493.033     -3100.2313     -73371.74      -3181.6998      315.29127      315.29127      40451.639      40451.639      183.33254      185.7617     
Loop time of 144.04 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.600 ns/day, 40.011 hours/ns, 6.943 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.56     | 128.56     | 128.56     |   0.0 | 89.25
Neigh   | 1.2977     | 1.2977     | 1.2977     |   0.0 |  0.90
Comm    | 0.033306   | 0.033306   | 0.033306   |   0.0 |  0.02
Output  | 3.9424e-05 | 3.9424e-05 | 3.9424e-05 |   0.0 |  0.00
Modify  | 14.14      | 14.14      | 14.14      |   0.0 |  9.82
Other   |            | 0.009797   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7702 ave        7702 max        7702 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         462422 ave      462422 max      462422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 462422
Ave neighs/atom = 231.211
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.645848300974, Press = 0.578050157569514
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     97000  -71493.033     -3100.2313     -73371.74      -3181.6998      315.29127      315.29127      40451.639      40451.639      183.33254      185.7617     
     98000  -71403.231     -3096.3371     -73299.127     -3178.551       318.1759       318.1759       40559.486      40559.486     -265.53124     -269.04953    
Loop time of 143.697 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.601 ns/day, 39.916 hours/ns, 6.959 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.25     | 128.25     | 128.25     |   0.0 | 89.25
Neigh   | 1.2347     | 1.2347     | 1.2347     |   0.0 |  0.86
Comm    | 0.033126   | 0.033126   | 0.033126   |   0.0 |  0.02
Output  | 5.0154e-05 | 5.0154e-05 | 5.0154e-05 |   0.0 |  0.00
Modify  | 14.17      | 14.17      | 14.17      |   0.0 |  9.86
Other   |            | 0.009892   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7676 ave        7676 max        7676 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         461135 ave      461135 max      461135 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 461135
Ave neighs/atom = 230.5675
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.653276483781, Press = 0.186119028650987
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     98000  -71403.231     -3096.3371     -73299.127     -3178.551       318.1759       318.1759       40559.486      40559.486     -265.53124     -269.04953    
     99000  -71532.518     -3101.9435     -73382.169     -3182.152       310.41497      310.41497      40429.873      40429.873      354.20045      358.89361    
Loop time of 144.211 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.599 ns/day, 40.058 hours/ns, 6.934 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.69     | 128.69     | 128.69     |   0.0 | 89.24
Neigh   | 1.2971     | 1.2971     | 1.2971     |   0.0 |  0.90
Comm    | 0.033271   | 0.033271   | 0.033271   |   0.0 |  0.02
Output  | 5.0525e-05 | 5.0525e-05 | 5.0525e-05 |   0.0 |  0.00
Modify  | 14.176     | 14.176     | 14.176     |   0.0 |  9.83
Other   |            | 0.009849   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7778 ave        7778 max        7778 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         462403 ave      462403 max      462403 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 462403
Ave neighs/atom = 231.2015
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.690534947848, Press = 0.801476374797661
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     99000  -71532.518     -3101.9435     -73382.169     -3182.152       310.41497      310.41497      40429.873      40429.873      354.20045      358.89361    
    100000  -71433.119     -3097.6332     -73359.002     -3181.1474      323.20864      323.20864      40604.447      40604.447     -407.68986     -413.09175    
Loop time of 143.761 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.601 ns/day, 39.933 hours/ns, 6.956 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.31     | 128.31     | 128.31     |   0.0 | 89.25
Neigh   | 1.295      | 1.295      | 1.295      |   0.0 |  0.90
Comm    | 0.033232   | 0.033232   | 0.033232   |   0.0 |  0.02
Output  | 4.6698e-05 | 4.6698e-05 | 4.6698e-05 |   0.0 |  0.00
Modify  | 14.112     | 14.112     | 14.112     |   0.0 |  9.82
Other   |            | 0.009859   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7667 ave        7667 max        7667 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         460234 ave      460234 max      460234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 460234
Ave neighs/atom = 230.117
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.701626683637, Press = -0.118465390776565
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
    100000  -71433.119     -3097.6332     -73359.002     -3181.1474      323.20864      323.20864      40604.447      40604.447     -407.68986     -413.09175    
    101000  -71541.982     -3102.3539     -73333.613     -3180.0464      300.67796      300.67796      40378.108      40378.108      401.9243       407.2498     
Loop time of 144.194 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.599 ns/day, 40.054 hours/ns, 6.935 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.67     | 128.67     | 128.67     |   0.0 | 89.23
Neigh   | 1.2987     | 1.2987     | 1.2987     |   0.0 |  0.90
Comm    | 0.033417   | 0.033417   | 0.033417   |   0.0 |  0.02
Output  | 5.4172e-05 | 5.4172e-05 | 5.4172e-05 |   0.0 |  0.00
Modify  | 14.181     | 14.181     | 14.181     |   0.0 |  9.83
Other   |            | 0.009865   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7760 ave        7760 max        7760 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         463630 ave      463630 max      463630 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 463630
Ave neighs/atom = 231.815
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.728289609155, Press = 1.33090942599584
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
    101000  -71541.982     -3102.3539     -73333.613     -3180.0464      300.67796      300.67796      40378.108      40378.108      401.9243       407.2498     
    102000  -71471.179     -3099.2837     -73325.595     -3179.6987      311.2146       311.2146       40570.61       40570.61      -131.06524     -132.80186    
Loop time of 143.653 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.601 ns/day, 39.904 hours/ns, 6.961 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.14     | 128.14     | 128.14     |   0.0 | 89.20
Neigh   | 1.3522     | 1.3522     | 1.3522     |   0.0 |  0.94
Comm    | 0.033359   | 0.033359   | 0.033359   |   0.0 |  0.02
Output  | 4.0877e-05 | 4.0877e-05 | 4.0877e-05 |   0.0 |  0.00
Modify  | 14.117     | 14.117     | 14.117     |   0.0 |  9.83
Other   |            | 0.009847   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7729 ave        7729 max        7729 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         461637 ave      461637 max      461637 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 461637
Ave neighs/atom = 230.8185
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.752934362872, Press = 0.352715093840545
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
    102000  -71471.179     -3099.2837     -73325.595     -3179.6987      311.2146       311.2146       40570.61       40570.61      -131.06524     -132.80186    
    103000  -71573.934     -3103.7395     -73383.474     -3182.2086      303.68345      303.68345      40434.43       40434.43       282.14493      285.88336    
Loop time of 144.136 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.599 ns/day, 40.038 hours/ns, 6.938 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.62     | 128.62     | 128.62     |   0.0 | 89.24
Neigh   | 1.2972     | 1.2972     | 1.2972     |   0.0 |  0.90
Comm    | 0.033362   | 0.033362   | 0.033362   |   0.0 |  0.02
Output  | 5.299e-05  | 5.299e-05  | 5.299e-05  |   0.0 |  0.00
Modify  | 14.174     | 14.174     | 14.174     |   0.0 |  9.83
Other   |            | 0.009831   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7734 ave        7734 max        7734 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         462565 ave      462565 max      462565 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 462565
Ave neighs/atom = 231.2825
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.76786156522, Press = 0.565713262422808
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
    103000  -71573.934     -3103.7395     -73383.474     -3182.2086      303.68345      303.68345      40434.43       40434.43       282.14493      285.88336    
    104000  -71437.033     -3097.8029     -73290.112     -3178.16        310.99021      310.99021      40563.399      40563.399     -254.674       -258.04843    
Loop time of 143.937 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.600 ns/day, 39.983 hours/ns, 6.947 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.51     | 128.51     | 128.51     |   0.0 | 89.28
Neigh   | 1.2358     | 1.2358     | 1.2358     |   0.0 |  0.86
Comm    | 0.033243   | 0.033243   | 0.033243   |   0.0 |  0.02
Output  | 5.4422e-05 | 5.4422e-05 | 5.4422e-05 |   0.0 |  0.00
Modify  | 14.151     | 14.151     | 14.151     |   0.0 |  9.83
Other   |            | 0.009951   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7690 ave        7690 max        7690 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         461181 ave      461181 max      461181 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 461181
Ave neighs/atom = 230.5905
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.783124903439, Press = 0.271056399400037
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
    104000  -71437.033     -3097.8029     -73290.112     -3178.16        310.99021      310.99021      40563.399      40563.399     -254.674       -258.04843    
    105000  -71520.294     -3101.4135     -73348.537     -3180.6936      306.82227      306.82227      40369.377      40369.377      550.68845      557.98507    
Loop time of 144.062 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.600 ns/day, 40.017 hours/ns, 6.941 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.58     | 128.58     | 128.58     |   0.0 | 89.25
Neigh   | 1.2967     | 1.2967     | 1.2967     |   0.0 |  0.90
Comm    | 0.033338   | 0.033338   | 0.033338   |   0.0 |  0.02
Output  | 5.0214e-05 | 5.0214e-05 | 5.0214e-05 |   0.0 |  0.00
Modify  | 14.142     | 14.142     | 14.142     |   0.0 |  9.82
Other   |            | 0.009835   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7735 ave        7735 max        7735 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         463905 ave      463905 max      463905 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 463905
Ave neighs/atom = 231.9525
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.817155129559, Press = 0.7411339529173
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
    105000  -71520.294     -3101.4135     -73348.537     -3180.6936      306.82227      306.82227      40369.377      40369.377      550.68845      557.98507    
    106000  -71469.127     -3099.1947     -73354.418     -3180.9486      316.39619      316.39619      40764.054      40764.054     -1053.338      -1067.2947    
Loop time of 143.732 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.601 ns/day, 39.926 hours/ns, 6.957 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.24     | 128.24     | 128.24     |   0.0 | 89.22
Neigh   | 1.2941     | 1.2941     | 1.2941     |   0.0 |  0.90
Comm    | 0.033161   | 0.033161   | 0.033161   |   0.0 |  0.02
Output  | 4.6918e-05 | 4.6918e-05 | 4.6918e-05 |   0.0 |  0.00
Modify  | 14.153     | 14.153     | 14.153     |   0.0 |  9.85
Other   |            | 0.009864   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7664 ave        7664 max        7664 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         459089 ave      459089 max      459089 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 459089
Ave neighs/atom = 229.5445
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.8195390963, Press = 0.177199081921895
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
    106000  -71469.127     -3099.1947     -73354.418     -3180.9486      316.39619      316.39619      40764.054      40764.054     -1053.338      -1067.2947    
    107000  -71530.993     -3101.8774     -73396.342     -3182.7666      313.04957      313.04957      40368.554      40368.554      606.66606      614.70438    
Loop time of 143.972 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.600 ns/day, 39.992 hours/ns, 6.946 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.44     | 128.44     | 128.44     |   0.0 | 89.21
Neigh   | 1.3557     | 1.3557     | 1.3557     |   0.0 |  0.94
Comm    | 0.033395   | 0.033395   | 0.033395   |   0.0 |  0.02
Output  | 4.4964e-05 | 4.4964e-05 | 4.4964e-05 |   0.0 |  0.00
Modify  | 14.134     | 14.134     | 14.134     |   0.0 |  9.82
Other   |            | 0.009777   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7909 ave        7909 max        7909 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         463888 ave      463888 max      463888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 463888
Ave neighs/atom = 231.944
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.853524052587, Press = 0.713765547036832
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
    107000  -71530.993     -3101.8774     -73396.342     -3182.7666      313.04957      313.04957      40368.554      40368.554      606.66606      614.70438    
    108000  -71454.458     -3098.5586     -73354.207     -3180.9394      318.82252      318.82252      40645.167      40645.167     -547.37331     -554.62601    
Loop time of 143.973 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.600 ns/day, 39.993 hours/ns, 6.946 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.5      | 128.5      | 128.5      |   0.0 | 89.25
Neigh   | 1.2969     | 1.2969     | 1.2969     |   0.0 |  0.90
Comm    | 0.033173   | 0.033173   | 0.033173   |   0.0 |  0.02
Output  | 5.0245e-05 | 5.0245e-05 | 5.0245e-05 |   0.0 |  0.00
Modify  | 14.137     | 14.137     | 14.137     |   0.0 |  9.82
Other   |            | 0.009693   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7780 ave        7780 max        7780 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         460525 ave      460525 max      460525 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 460525
Ave neighs/atom = 230.2625
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.868808616414, Press = 0.422875997563292
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
    108000  -71454.458     -3098.5586     -73354.207     -3180.9394      318.82252      318.82252      40645.167      40645.167     -547.37331     -554.62601    
    109000  -71550.805     -3102.7365     -73401.6       -3182.9946      310.60705      310.60705      40346.656      40346.656      597.69138      605.61079    
Loop time of 143.979 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.600 ns/day, 39.994 hours/ns, 6.945 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.55     | 128.55     | 128.55     |   0.0 | 89.29
Neigh   | 1.2363     | 1.2363     | 1.2363     |   0.0 |  0.86
Comm    | 0.032563   | 0.032563   | 0.032563   |   0.0 |  0.02
Output  | 0.00014085 | 0.00014085 | 0.00014085 |   0.0 |  0.00
Modify  | 14.147     | 14.147     | 14.147     |   0.0 |  9.83
Other   |            | 0.009394   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7838 ave        7838 max        7838 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         463649 ave      463649 max      463649 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 463649
Ave neighs/atom = 231.8245
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.889739573992, Press = 0.477579854353907
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
    109000  -71550.805     -3102.7365     -73401.6       -3182.9946      310.60705      310.60705      40346.656      40346.656      597.69138      605.61079    
    110000  -71403.428     -3096.3457     -73297.967     -3178.5007      317.94831      317.94831      40638.768      40638.768     -640.84672     -649.33794    
Loop time of 143.949 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.600 ns/day, 39.986 hours/ns, 6.947 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.46     | 128.46     | 128.46     |   0.0 | 89.24
Neigh   | 1.2941     | 1.2941     | 1.2941     |   0.0 |  0.90
Comm    | 0.032701   | 0.032701   | 0.032701   |   0.0 |  0.02
Output  | 4.5486e-05 | 4.5486e-05 | 4.5486e-05 |   0.0 |  0.00
Modify  | 14.15      | 14.15      | 14.15      |   0.0 |  9.83
Other   |            | 0.009341   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7704 ave        7704 max        7704 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         461868 ave      461868 max      461868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 461868
Ave neighs/atom = 230.934
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.905103001023, Press = 0.42065868639613
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
    110000  -71403.428     -3096.3457     -73297.967     -3178.5007      317.94831      317.94831      40638.768      40638.768     -640.84672     -649.33794    
    111000  -71546.076     -3102.5315     -73369.922     -3181.6209      306.08441      306.08441      40494.378      40494.378      44.482191      45.07158     
Loop time of 143.629 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.602 ns/day, 39.897 hours/ns, 6.962 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.15     | 128.15     | 128.15     |   0.0 | 89.22
Neigh   | 1.2939     | 1.2939     | 1.2939     |   0.0 |  0.90
Comm    | 0.032741   | 0.032741   | 0.032741   |   0.0 |  0.02
Output  | 4.5696e-05 | 4.5696e-05 | 4.5696e-05 |   0.0 |  0.00
Modify  | 14.145     | 14.145     | 14.145     |   0.0 |  9.85
Other   |            | 0.009383   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7765 ave        7765 max        7765 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         462124 ave      462124 max      462124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 462124
Ave neighs/atom = 231.062
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.920607034999, Press = 0.613917624575932
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
    111000  -71546.076     -3102.5315     -73369.922     -3181.6209      306.08441      306.08441      40494.378      40494.378      44.482191      45.07158     
    112000  -71477.726     -3099.5675     -73354.223     -3180.9402      314.9205       314.9205       40510.17       40510.17      -43.72941      -44.308824    
Loop time of 143.734 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.601 ns/day, 39.926 hours/ns, 6.957 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.35     | 128.35     | 128.35     |   0.0 | 89.30
Neigh   | 1.2335     | 1.2335     | 1.2335     |   0.0 |  0.86
Comm    | 0.032556   | 0.032556   | 0.032556   |   0.0 |  0.02
Output  | 4.1949e-05 | 4.1949e-05 | 4.1949e-05 |   0.0 |  0.00
Modify  | 14.108     | 14.108     | 14.108     |   0.0 |  9.82
Other   |            | 0.009421   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7672 ave        7672 max        7672 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         462428 ave      462428 max      462428 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 462428
Ave neighs/atom = 231.214
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.943479647183, Press = 0.379942662307975
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
    112000  -71477.726     -3099.5675     -73354.223     -3180.9402      314.9205       314.9205       40510.17       40510.17      -43.72941      -44.308824    
    113000  -71499.384     -3100.5067     -73373.726     -3181.7859      314.55875      314.55875      40530.667      40530.667     -11.965858     -12.124405    
Loop time of 143.593 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.602 ns/day, 39.887 hours/ns, 6.964 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.13     | 128.13     | 128.13     |   0.0 | 89.23
Neigh   | 1.2909     | 1.2909     | 1.2909     |   0.0 |  0.90
Comm    | 0.032693   | 0.032693   | 0.032693   |   0.0 |  0.02
Output  | 5.0806e-05 | 5.0806e-05 | 5.0806e-05 |   0.0 |  0.00
Modify  | 14.132     | 14.132     | 14.132     |   0.0 |  9.84
Other   |            | 0.009444   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7755 ave        7755 max        7755 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         461816 ave      461816 max      461816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 461816
Ave neighs/atom = 230.908
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.925844112929, Press = 0.475095357068414
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
    113000  -71499.384     -3100.5067     -73373.726     -3181.7859      314.55875      314.55875      40530.667      40530.667     -11.965858     -12.124405    
    114000  -71584.156     -3104.1828     -73385.314     -3182.2884      302.27666      302.27666      40486.652      40486.652     -23.753982     -24.068722    
Loop time of 143.686 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.601 ns/day, 39.913 hours/ns, 6.960 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.25     | 128.25     | 128.25     |   0.0 | 89.25
Neigh   | 1.2898     | 1.2898     | 1.2898     |   0.0 |  0.90
Comm    | 0.032593   | 0.032593   | 0.032593   |   0.0 |  0.02
Output  | 4.9623e-05 | 4.9623e-05 | 4.9623e-05 |   0.0 |  0.00
Modify  | 14.108     | 14.108     | 14.108     |   0.0 |  9.82
Other   |            | 0.009383   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7740 ave        7740 max        7740 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         462620 ave      462620 max      462620 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 462620
Ave neighs/atom = 231.31
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.918321254404, Press = 0.328178513894412
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
    114000  -71584.156     -3104.1828     -73385.314     -3182.2884      302.27666      302.27666      40486.652      40486.652     -23.753982     -24.068722    
    115000  -71471.095     -3099.28       -73326.168     -3179.7236      311.32505      311.32505      40568.632      40568.632     -319.96778     -324.20736    
Loop time of 143.631 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.602 ns/day, 39.897 hours/ns, 6.962 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.21     | 128.21     | 128.21     |   0.0 | 89.27
Neigh   | 1.2365     | 1.2365     | 1.2365     |   0.0 |  0.86
Comm    | 0.0326     | 0.0326     | 0.0326     |   0.0 |  0.02
Output  | 4.8812e-05 | 4.8812e-05 | 4.8812e-05 |   0.0 |  0.00
Modify  | 14.137     | 14.137     | 14.137     |   0.0 |  9.84
Other   |            | 0.009433   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7719 ave        7719 max        7719 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         462037 ave      462037 max      462037 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 462037
Ave neighs/atom = 231.0185
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.90906604614, Press = 0.542580420000057
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
    115000  -71471.095     -3099.28       -73326.168     -3179.7236      311.32505      311.32505      40568.632      40568.632     -319.96779     -324.20736    
    116000  -71477.069     -3099.5391     -73334.567     -3180.0878      311.73191      311.73191      40453.978      40453.978      248.94245      252.24094    
Loop time of 143.472 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.602 ns/day, 39.853 hours/ns, 6.970 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.09     | 128.09     | 128.09     |   0.0 | 89.28
Neigh   | 1.2341     | 1.2341     | 1.2341     |   0.0 |  0.86
Comm    | 0.032493   | 0.032493   | 0.032493   |   0.0 |  0.02
Output  | 4.5405e-05 | 4.5405e-05 | 4.5405e-05 |   0.0 |  0.00
Modify  | 14.11      | 14.11      | 14.11      |   0.0 |  9.83
Other   |            | 0.009402   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7805 ave        7805 max        7805 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         462169 ave      462169 max      462169 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 462169
Ave neighs/atom = 231.0845
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.910829593519, Press = 0.27255235040786
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
    116000  -71477.069     -3099.5391     -73334.567     -3180.0878      311.73191      311.73191      40453.978      40453.978      248.94245      252.24094    
    117000  -71520.839     -3101.4371     -73373.779     -3181.7882      310.96684      310.96684      40525.394      40525.394     -33.982608     -34.432878    
Loop time of 143.956 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.600 ns/day, 39.988 hours/ns, 6.947 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.49     | 128.49     | 128.49     |   0.0 | 89.26
Neigh   | 1.2977     | 1.2977     | 1.2977     |   0.0 |  0.90
Comm    | 0.032642   | 0.032642   | 0.032642   |   0.0 |  0.02
Output  | 4.0035e-05 | 4.0035e-05 | 4.0035e-05 |   0.0 |  0.00
Modify  | 14.122     | 14.122     | 14.122     |   0.0 |  9.81
Other   |            | 0.009385   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7799 ave        7799 max        7799 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         461574 ave      461574 max      461574 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 461574
Ave neighs/atom = 230.787
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.935313245867, Press = 0.413696728745484
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
    117000  -71520.839     -3101.4371     -73373.779     -3181.7882      310.96684      310.96684      40525.394      40525.394     -33.982608     -34.432878    
    118000  -71503.807     -3100.6985     -73364.495     -3181.3856      312.2673       312.2673       40535.789      40535.789     -162.57569     -164.72982    
Loop time of 143.817 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.601 ns/day, 39.949 hours/ns, 6.953 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.42     | 128.42     | 128.42     |   0.0 | 89.29
Neigh   | 1.2361     | 1.2361     | 1.2361     |   0.0 |  0.86
Comm    | 0.032909   | 0.032909   | 0.032909   |   0.0 |  0.02
Output  | 4.4373e-05 | 4.4373e-05 | 4.4373e-05 |   0.0 |  0.00
Modify  | 14.121     | 14.121     | 14.121     |   0.0 |  9.82
Other   |            | 0.009355   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7798 ave        7798 max        7798 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         461357 ave      461357 max      461357 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 461357
Ave neighs/atom = 230.6785
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.936235195867, Press = 0.194322107735484
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
    118000  -71503.807     -3100.6985     -73364.495     -3181.3856      312.2673       312.2673       40535.789      40535.789     -162.57569     -164.72982    
    119000  -71560.006     -3103.1355     -73388.16      -3182.4118      306.80729      306.80729      40441.136      40441.136      248.02058      251.30685    
Loop time of 144.167 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.599 ns/day, 40.046 hours/ns, 6.936 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.68     | 128.68     | 128.68     |   0.0 | 89.26
Neigh   | 1.2954     | 1.2954     | 1.2954     |   0.0 |  0.90
Comm    | 0.032636   | 0.032636   | 0.032636   |   0.0 |  0.02
Output  | 4.785e-05  | 4.785e-05  | 4.785e-05  |   0.0 |  0.00
Modify  | 14.15      | 14.15      | 14.15      |   0.0 |  9.82
Other   |            | 0.009387   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7779 ave        7779 max        7779 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         462167 ave      462167 max      462167 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 462167
Ave neighs/atom = 231.0835
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.932840801018, Press = 0.68844196005292
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
    119000  -71560.006     -3103.1355     -73388.16      -3182.4118      306.80729      306.80729      40441.136      40441.136      248.02058      251.30685    
    120000  -71531.53      -3101.9007     -73363.707     -3181.3514      307.48241      307.48241      40618.971      40618.971     -592.80461     -600.65927    
Loop time of 143.745 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.601 ns/day, 39.929 hours/ns, 6.957 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.3      | 128.3      | 128.3      |   0.0 | 89.26
Neigh   | 1.2962     | 1.2962     | 1.2962     |   0.0 |  0.90
Comm    | 0.032632   | 0.032632   | 0.032632   |   0.0 |  0.02
Output  | 5.1016e-05 | 5.1016e-05 | 5.1016e-05 |   0.0 |  0.00
Modify  | 14.107     | 14.107     | 14.107     |   0.0 |  9.81
Other   |            | 0.009364   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7708 ave        7708 max        7708 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         459755 ave      459755 max      459755 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 459755
Ave neighs/atom = 229.8775
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.926063117626, Press = 0.0298391017794353
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.3 | 249.3 | 249.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
    120000  -71531.53      -3101.9007     -73363.707     -3181.3514      307.48241      307.48241      40618.971      40618.971     -592.80461     -600.65927    
    121000  -71488.169     -3100.0204     -73376.991     -3181.9275      316.98892      316.98892      40389.816      40389.816      593.77095      601.63841    
Loop time of 144.234 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.599 ns/day, 40.065 hours/ns, 6.933 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.74     | 128.74     | 128.74     |   0.0 | 89.26
Neigh   | 1.2984     | 1.2984     | 1.2984     |   0.0 |  0.90
Comm    | 0.032726   | 0.032726   | 0.032726   |   0.0 |  0.02
Output  | 5.1847e-05 | 5.1847e-05 | 5.1847e-05 |   0.0 |  0.00
Modify  | 14.155     | 14.155     | 14.155     |   0.0 |  9.81
Other   |            | 0.009349   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7798 ave        7798 max        7798 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         462683 ave      462683 max      462683 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 462683
Ave neighs/atom = 231.3415
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.948669865363, Press = 0.653141347193174
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 249.4 | 249.4 | 249.4 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
    121000  -71488.169     -3100.0204     -73376.991     -3181.9275      316.98892      316.98892      40389.816      40389.816      593.77095      601.63841    
    122000  -71548.106     -3102.6195     -73387.234     -3182.3717      308.64906      308.64906      40611.82       40611.82      -509.09021     -515.83565    
Loop time of 143.835 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.601 ns/day, 39.954 hours/ns, 6.952 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.37     | 128.37     | 128.37     |   0.0 | 89.25
Neigh   | 1.2907     | 1.2907     | 1.2907     |   0.0 |  0.90
Comm    | 0.032582   | 0.032582   | 0.032582   |   0.0 |  0.02
Output  | 4.0677e-05 | 4.0677e-05 | 4.0677e-05 |   0.0 |  0.00
Modify  | 14.128     | 14.128     | 14.128     |   0.0 |  9.82
Other   |            | 0.009394   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7653 ave        7653 max        7653 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         460389 ave      460389 max      460389 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 460389
Ave neighs/atom = 230.1945
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
40512.6055477903

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0