# 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-XXXXXXFVEnDx/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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*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 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 100               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 100               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 100               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 100               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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000

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  -73900.078     -3204.6107     -75408.508     -3270.0224      253.15         253.15         40643.285      40643.285      1696.546       1719.0252    
      1000  -72235.654     -3132.4344     -73771.523     -3199.036       257.75505      257.75505      40554.184      40554.184     -48.394993     -49.036226    
Loop time of 194.129 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.445 ns/day, 53.925 hours/ns, 5.151 timesteps/s
69.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 174.68     | 174.68     | 174.68     |   0.0 | 89.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029439   | 0.029439   | 0.029439   |   0.0 |  0.02
Output  | 0.00014885 | 0.00014885 | 0.00014885 |   0.0 |  0.00
Modify  | 19.391     | 19.391     | 19.391     |   0.0 |  9.99
Other   |            | 0.02259    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         453912 ave      453912 max      453912 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 453912
Ave neighs/atom = 226.956
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 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   
      1000  -72235.654     -3132.4344     -73771.523     -3199.036       257.75505      257.75505      40554.184      40554.184     -48.394993     -49.036226    
      2000  -72294.862     -3135.0019     -73758.823     -3198.4853      245.68714      245.68714      40375.994      40375.994      640.52098      649.00789    
Loop time of 295.961 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.292 ns/day, 82.212 hours/ns, 3.379 timesteps/s
48.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 264.17     | 264.17     | 264.17     |   0.0 | 89.26
Neigh   | 2.5884     | 2.5884     | 2.5884     |   0.0 |  0.87
Comm    | 0.050679   | 0.050679   | 0.050679   |   0.0 |  0.02
Output  | 0.00010223 | 0.00010223 | 0.00010223 |   0.0 |  0.00
Modify  | 29.133     | 29.133     | 29.133     |   0.0 |  9.84
Other   |            | 0.02181    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7787 ave        7787 max        7787 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 = 18
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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   
      2000  -72294.862     -3135.0019     -73758.823     -3198.4853      245.68714      245.68714      40375.994      40375.994      640.52098      649.00789    
      3000  -72284.338     -3134.5455     -73783.818     -3199.5692      251.64817      251.64817      40349.509      40349.509      749.6808       759.61407    
Loop time of 239.111 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.361 ns/day, 66.420 hours/ns, 4.182 timesteps/s
60.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 213.96     | 213.96     | 213.96     |   0.0 | 89.48
Neigh   | 1.5772     | 1.5772     | 1.5772     |   0.0 |  0.66
Comm    | 0.048803   | 0.048803   | 0.048803   |   0.0 |  0.02
Output  | 9.3977e-05 | 9.3977e-05 | 9.3977e-05 |   0.0 |  0.00
Modify  | 23.517     | 23.517     | 23.517     |   0.0 |  9.84
Other   |            | 0.01157    |            |       |  0.00

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:         460499 ave      460499 max      460499 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 460499
Ave neighs/atom = 230.2495
Neighbor list builds = 18
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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  -72284.338     -3134.5455     -73783.818     -3199.5692      251.64817      251.64817      40349.509      40349.509      749.6808       759.61407    
      4000  -72271.528     -3133.9901     -73781.507     -3199.4689      253.40993      253.40993      40606.566      40606.566     -237.41925     -240.56506    
Loop time of 239.594 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.361 ns/day, 66.554 hours/ns, 4.174 timesteps/s
60.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 214.49     | 214.49     | 214.49     |   0.0 | 89.52
Neigh   | 1.7254     | 1.7254     | 1.7254     |   0.0 |  0.72
Comm    | 0.044129   | 0.044129   | 0.044129   |   0.0 |  0.02
Output  | 8.8947e-05 | 8.8947e-05 | 8.8947e-05 |   0.0 |  0.00
Modify  | 23.324     | 23.324     | 23.324     |   0.0 |  9.73
Other   |            | 0.01152    |            |       |  0.00

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7733 ave        7733 max        7733 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         458885 ave      458885 max      458885 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 458885
Ave neighs/atom = 229.4425
Neighbor list builds = 18
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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  -72271.528     -3133.9901     -73781.507     -3199.4689      253.40993      253.40993      40606.566      40606.566     -237.41925     -240.56506    
      5000  -72294.577     -3134.9896     -73759.322     -3198.5069      245.8186       245.8186       40657.25       40657.25      -642.97582     -651.49525    
Loop time of 205.341 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.421 ns/day, 57.039 hours/ns, 4.870 timesteps/s
71.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 183.6      | 183.6      | 183.6      |   0.0 | 89.41
Neigh   | 1.6251     | 1.6251     | 1.6251     |   0.0 |  0.79
Comm    | 0.042586   | 0.042586   | 0.042586   |   0.0 |  0.02
Output  | 5.5104e-05 | 5.5104e-05 | 5.5104e-05 |   0.0 |  0.00
Modify  | 20.062     | 20.062     | 20.062     |   0.0 |  9.77
Other   |            | 0.01151    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7758 ave        7758 max        7758 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         458228 ave      458228 max      458228 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 458228
Ave neighs/atom = 229.114
Neighbor list builds = 18
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 254.08409381608, Press = -332.405601444114
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   
      5000  -72294.577     -3134.9896     -73759.322     -3198.5069      245.8186       245.8186       40657.25       40657.25      -642.97582     -651.49525    
      6000  -72282.789     -3134.4784     -73786.25      -3199.6746      252.31616      252.31616      40548.279      40548.279     -79.464536     -80.517442    
Loop time of 218.178 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.396 ns/day, 60.605 hours/ns, 4.583 timesteps/s
66.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 195.43     | 195.43     | 195.43     |   0.0 | 89.57
Neigh   | 1.4425     | 1.4425     | 1.4425     |   0.0 |  0.66
Comm    | 0.033388   | 0.033388   | 0.033388   |   0.0 |  0.02
Output  | 5.6727e-05 | 5.6727e-05 | 5.6727e-05 |   0.0 |  0.00
Modify  | 21.264     | 21.264     | 21.264     |   0.0 |  9.75
Other   |            | 0.01179    |            |       |  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:         460123 ave      460123 max      460123 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 460123
Ave neighs/atom = 230.0615
Neighbor list builds = 16
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 251.492713495218, Press = -14.85505889501
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   
      6000  -72282.789     -3134.4784     -73786.25      -3199.6746      252.31616      252.31616      40548.279      40548.279     -79.464536     -80.517442    
      7000  -72296.764     -3135.0844     -73764.941     -3198.7506      246.39468      246.39468      40508.957      40508.957     -33.347855     -33.789714    
Loop time of 287.157 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.301 ns/day, 79.766 hours/ns, 3.482 timesteps/s
50.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 256.99     | 256.99     | 256.99     |   0.0 | 89.50
Neigh   | 1.8121     | 1.8121     | 1.8121     |   0.0 |  0.63
Comm    | 0.050649   | 0.050649   | 0.050649   |   0.0 |  0.02
Output  | 4.232e-05  | 4.232e-05  | 4.232e-05  |   0.0 |  0.00
Modify  | 28.277     | 28.277     | 28.277     |   0.0 |  9.85
Other   |            | 0.02514    |            |       |  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:         459695 ave      459695 max      459695 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 459695
Ave neighs/atom = 229.8475
Neighbor list builds = 16
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.237000129481, Press = -11.5809507384857
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   
      7000  -72296.764     -3135.0844     -73764.941     -3198.7506      246.39468      246.39468      40508.957      40508.957     -33.347855     -33.789714    
      8000  -72334.807     -3136.7341     -73844.796     -3202.2134      253.41176      253.41176      40441.078      40441.078      449.67571      455.63391    
Loop time of 258.441 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.334 ns/day, 71.789 hours/ns, 3.869 timesteps/s
55.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 231.28     | 231.28     | 231.28     |   0.0 | 89.49
Neigh   | 1.6196     | 1.6196     | 1.6196     |   0.0 |  0.63
Comm    | 0.058949   | 0.058949   | 0.058949   |   0.0 |  0.02
Output  | 5.3691e-05 | 5.3691e-05 | 5.3691e-05 |   0.0 |  0.00
Modify  | 25.454     | 25.454     | 25.454     |   0.0 |  9.85
Other   |            | 0.02939    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7651 ave        7651 max        7651 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         459931 ave      459931 max      459931 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 459931
Ave neighs/atom = 229.9655
Neighbor list builds = 14
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 251.553253476293, Press = -14.2913546776762
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   
      8000  -72334.807     -3136.7341     -73844.796     -3202.2134      253.41176      253.41176      40441.078      40441.078      449.67571      455.63391    
      9000  -72254.358     -3133.2455     -73768.119     -3198.8884      254.04473      254.04473      40531.122      40531.122      8.1236787      8.2313175    
Loop time of 234.01 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.369 ns/day, 65.003 hours/ns, 4.273 timesteps/s
62.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 209.26     | 209.26     | 209.26     |   0.0 | 89.42
Neigh   | 1.6667     | 1.6667     | 1.6667     |   0.0 |  0.71
Comm    | 0.039384   | 0.039384   | 0.039384   |   0.0 |  0.02
Output  | 5.831e-05  | 5.831e-05  | 5.831e-05  |   0.0 |  0.00
Modify  | 23.007     | 23.007     | 23.007     |   0.0 |  9.83
Other   |            | 0.0391     |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7655 ave        7655 max        7655 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         458512 ave      458512 max      458512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 458512
Ave neighs/atom = 229.256
Neighbor list builds = 17
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 251.561732006491, Press = -17.2004841525492
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   
      9000  -72254.358     -3133.2455     -73768.119     -3198.8884      254.04473      254.04473      40531.122      40531.122      8.1236787      8.2313175    
     10000  -72298.136     -3135.1439     -73826.683     -3201.428       256.52616      256.52616      40630.864      40630.864     -446.31673     -452.23043    
Loop time of 183.639 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.470 ns/day, 51.011 hours/ns, 5.445 timesteps/s
80.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 164.15     | 164.15     | 164.15     |   0.0 | 89.39
Neigh   | 1.2622     | 1.2622     | 1.2622     |   0.0 |  0.69
Comm    | 0.034553   | 0.034553   | 0.034553   |   0.0 |  0.02
Output  | 5.4523e-05 | 5.4523e-05 | 5.4523e-05 |   0.0 |  0.00
Modify  | 18.183     | 18.183     | 18.183     |   0.0 |  9.90
Other   |            | 0.01204    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7695 ave        7695 max        7695 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         457882 ave      457882 max      457882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 457882
Ave neighs/atom = 228.941
Neighbor list builds = 17
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 251.620560588899, Press = -9.33173497680752
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   
     10000  -72298.136     -3135.1439     -73826.683     -3201.428       256.52616      256.52616      40630.864      40630.864     -446.31673     -452.23043    
     11000  -72277.871     -3134.2651     -73779.026     -3199.3614      251.9292       251.9292       40581.894      40581.894     -247.07697     -250.35074    
Loop time of 191.228 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.452 ns/day, 53.119 hours/ns, 5.229 timesteps/s
77.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 170.91     | 170.91     | 170.91     |   0.0 | 89.38
Neigh   | 1.6793     | 1.6793     | 1.6793     |   0.0 |  0.88
Comm    | 0.035182   | 0.035182   | 0.035182   |   0.0 |  0.02
Output  | 5.6466e-05 | 5.6466e-05 | 5.6466e-05 |   0.0 |  0.00
Modify  | 18.587     | 18.587     | 18.587     |   0.0 |  9.72
Other   |            | 0.01239    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7659 ave        7659 max        7659 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         458856 ave      458856 max      458856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 458856
Ave neighs/atom = 229.428
Neighbor list builds = 18
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 251.975704894114, Press = -2.40349313279618
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   
     11000  -72277.871     -3134.2651     -73779.026     -3199.3614      251.9292       251.9292       40581.894      40581.894     -247.07697     -250.35074    
     12000  -72324.586     -3136.2909     -73804.564     -3200.4688      248.37513      248.37513      40472.641      40472.641      187.50272      189.98713    
Loop time of 194.858 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.443 ns/day, 54.127 hours/ns, 5.132 timesteps/s
76.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 173.92     | 173.92     | 173.92     |   0.0 | 89.26
Neigh   | 1.4359     | 1.4359     | 1.4359     |   0.0 |  0.74
Comm    | 0.045713   | 0.045713   | 0.045713   |   0.0 |  0.02
Output  | 5.873e-05  | 5.873e-05  | 5.873e-05  |   0.0 |  0.00
Modify  | 19.423     | 19.423     | 19.423     |   0.0 |  9.97
Other   |            | 0.02951    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7773 ave        7773 max        7773 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         459751 ave      459751 max      459751 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 459751
Ave neighs/atom = 229.8755
Neighbor list builds = 17
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.042480939845, Press = -0.331337503720126
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  -72324.586     -3136.2909     -73804.564     -3200.4688      248.37513      248.37513      40472.641      40472.641      187.50272      189.98713    
     13000  -72281.918     -3134.4406     -73762.644     -3198.651       248.50062      248.50062      40348.933      40348.933      693.56469      702.75442    
Loop time of 182.986 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.472 ns/day, 50.829 hours/ns, 5.465 timesteps/s
83.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 163.71     | 163.71     | 163.71     |   0.0 | 89.46
Neigh   | 1.4007     | 1.4007     | 1.4007     |   0.0 |  0.77
Comm    | 0.046714   | 0.046714   | 0.046714   |   0.0 |  0.03
Output  | 6.4581e-05 | 6.4581e-05 | 6.4581e-05 |   0.0 |  0.00
Modify  | 17.818     | 17.818     | 17.818     |   0.0 |  9.74
Other   |            | 0.01213    |            |       |  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:         460913 ave      460913 max      460913 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 460913
Ave neighs/atom = 230.4565
Neighbor list builds = 18
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.152735901468, Press = -3.72013591446116
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  -72281.918     -3134.4406     -73762.644     -3198.651       248.50062      248.50062      40348.933      40348.933      693.56469      702.75442    
     14000  -72327.854     -3136.4326     -73850.6       -3202.4651      255.55257      255.55257      40438.397      40438.397      498.36922      504.97262    
Loop time of 176.759 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.489 ns/day, 49.100 hours/ns, 5.657 timesteps/s
89.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 158.02     | 158.02     | 158.02     |   0.0 | 89.40
Neigh   | 1.2379     | 1.2379     | 1.2379     |   0.0 |  0.70
Comm    | 0.037106   | 0.037106   | 0.037106   |   0.0 |  0.02
Output  | 6.93e-05   | 6.93e-05   | 6.93e-05   |   0.0 |  0.00
Modify  | 17.449     | 17.449     | 17.449     |   0.0 |  9.87
Other   |            | 0.01279    |            |       |  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:         459656 ave      459656 max      459656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 459656
Ave neighs/atom = 229.828
Neighbor list builds = 17
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.041840640472, Press = -6.58182232036704
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   
     14000  -72327.854     -3136.4326     -73850.6       -3202.4651      255.55257      255.55257      40438.397      40438.397      498.36922      504.97262    
     15000  -72272.42      -3134.0287     -73798.484     -3200.2051      256.10946      256.10946      40572.325      40572.325     -148.94868     -150.92225    
Loop time of 183.784 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.470 ns/day, 51.051 hours/ns, 5.441 timesteps/s
87.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 164.45     | 164.45     | 164.45     |   0.0 | 89.48
Neigh   | 1.1892     | 1.1892     | 1.1892     |   0.0 |  0.65
Comm    | 0.048083   | 0.048083   | 0.048083   |   0.0 |  0.03
Output  | 6.4791e-05 | 6.4791e-05 | 6.4791e-05 |   0.0 |  0.00
Modify  | 18.078     | 18.078     | 18.078     |   0.0 |  9.84
Other   |            | 0.0133     |            |       |  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:         458686 ave      458686 max      458686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 458686
Ave neighs/atom = 229.343
Neighbor list builds = 17
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.091671814451, Press = -5.27911663981089
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   
     15000  -72272.42      -3134.0287     -73798.484     -3200.2051      256.10946      256.10946      40572.325      40572.325     -148.94868     -150.92225    
     16000  -72258.304     -3133.4166     -73751.693     -3198.1761      250.62597      250.62597      40604.55       40604.55      -384.19627     -389.28687    
Loop time of 166.99 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.517 ns/day, 46.386 hours/ns, 5.988 timesteps/s
95.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 150.11     | 150.11     | 150.11     |   0.0 | 89.89
Neigh   | 1.1828     | 1.1828     | 1.1828     |   0.0 |  0.71
Comm    | 0.037311   | 0.037311   | 0.037311   |   0.0 |  0.02
Output  | 8.3287e-05 | 8.3287e-05 | 8.3287e-05 |   0.0 |  0.00
Modify  | 15.643     | 15.643     | 15.643     |   0.0 |  9.37
Other   |            | 0.01335    |            |       |  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:         458795 ave      458795 max      458795 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 458795
Ave neighs/atom = 229.3975
Neighbor list builds = 18
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.154055972063, Press = -2.9449754083871
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  -72258.304     -3133.4166     -73751.693     -3198.1761      250.62597      250.62597      40604.55       40604.55      -384.19627     -389.28687    
     17000  -72343.496     -3137.1109     -73833.999     -3201.7452      250.1415       250.1415       40515.728      40515.728      145.76747      147.69889    
Loop time of 150.819 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.573 ns/day, 41.894 hours/ns, 6.630 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    | 135.58     | 135.58     | 135.58     |   0.0 | 89.90
Neigh   | 0.95009    | 0.95009    | 0.95009    |   0.0 |  0.63
Comm    | 0.034811   | 0.034811   | 0.034811   |   0.0 |  0.02
Output  | 4.9523e-05 | 4.9523e-05 | 4.9523e-05 |   0.0 |  0.00
Modify  | 14.242     | 14.242     | 14.242     |   0.0 |  9.44
Other   |            | 0.01173    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7812 ave        7812 max        7812 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         459937 ave      459937 max      459937 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 459937
Ave neighs/atom = 229.9685
Neighbor list builds = 16
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.166718771281, Press = -0.527657199558828
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   
     17000  -72343.496     -3137.1109     -73833.999     -3201.7452      250.1415       250.1415       40515.728      40515.728      145.76747      147.69889    
     18000  -72273.72      -3134.0851     -73829.172     -3201.5359      261.04146      261.04146      40421.301      40421.301      653.52079      662.17994    
Loop time of 142.853 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.605 ns/day, 39.681 hours/ns, 7.000 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    | 127.81     | 127.81     | 127.81     |   0.0 | 89.47
Neigh   | 0.93958    | 0.93958    | 0.93958    |   0.0 |  0.66
Comm    | 0.03305    | 0.03305    | 0.03305    |   0.0 |  0.02
Output  | 5.2729e-05 | 5.2729e-05 | 5.2729e-05 |   0.0 |  0.00
Modify  | 14.062     | 14.062     | 14.062     |   0.0 |  9.84
Other   |            | 0.01065    |            |       |  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:         461245 ave      461245 max      461245 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 461245
Ave neighs/atom = 230.6225
Neighbor list builds = 16
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.153961020523, Press = -1.47737155744623
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   
     18000  -72273.72      -3134.0851     -73829.172     -3201.5359      261.04146      261.04146      40421.301      40421.301      653.52079      662.17994    
     19000  -72318.024     -3136.0063     -73763.346     -3198.6814      242.55907      242.55907      40407.514      40407.514      407.75484      413.1576     
Loop time of 142.798 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.605 ns/day, 39.666 hours/ns, 7.003 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    | 127.7      | 127.7      | 127.7      |   0.0 | 89.43
Neigh   | 0.99809    | 0.99809    | 0.99809    |   0.0 |  0.70
Comm    | 0.033401   | 0.033401   | 0.033401   |   0.0 |  0.02
Output  | 5.1957e-05 | 5.1957e-05 | 5.1957e-05 |   0.0 |  0.00
Modify  | 14.054     | 14.054     | 14.054     |   0.0 |  9.84
Other   |            | 0.01062    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7840 ave        7840 max        7840 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         459267 ave      459267 max      459267 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 459267
Ave neighs/atom = 229.6335
Neighbor list builds = 17
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.092001059765, Press = -3.49428171617403
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  -72318.024     -3136.0063     -73763.346     -3198.6814      242.55907      242.55907      40407.514      40407.514      407.75484      413.1576     
     20000  -72240.442     -3132.642      -73753.95      -3198.2739      254.00229      254.00229      40513.48       40513.48      -77.802103     -78.832981    
Loop time of 143.198 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.603 ns/day, 39.777 hours/ns, 6.983 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    | 127.96     | 127.96     | 127.96     |   0.0 | 89.36
Neigh   | 1.1175     | 1.1175     | 1.1175     |   0.0 |  0.78
Comm    | 0.033753   | 0.033753   | 0.033753   |   0.0 |  0.02
Output  | 4.9974e-05 | 4.9974e-05 | 4.9974e-05 |   0.0 |  0.00
Modify  | 14.078     | 14.078     | 14.078     |   0.0 |  9.83
Other   |            | 0.01051    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7782 ave        7782 max        7782 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         458947 ave      458947 max      458947 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 458947
Ave neighs/atom = 229.4735
Neighbor list builds = 19
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.144705133315, Press = -7.07805824325231
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  -72240.442     -3132.642      -73753.95      -3198.2739      254.00229      254.00229      40513.48       40513.48      -77.802103     -78.832981    
     21000  -72297.75      -3135.1271     -73809.648     -3200.6893      253.73219      253.73219      40644.465      40644.465     -494.89931     -501.45672    
Loop time of 142.966 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.604 ns/day, 39.713 hours/ns, 6.995 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    | 127.84     | 127.84     | 127.84     |   0.0 | 89.42
Neigh   | 0.9994     | 0.9994     | 0.9994     |   0.0 |  0.70
Comm    | 0.033424   | 0.033424   | 0.033424   |   0.0 |  0.02
Output  | 4.6176e-05 | 4.6176e-05 | 4.6176e-05 |   0.0 |  0.00
Modify  | 14.082     | 14.082     | 14.082     |   0.0 |  9.85
Other   |            | 0.01071    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7661 ave        7661 max        7661 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         457912 ave      457912 max      457912 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 457912
Ave neighs/atom = 228.956
Neighbor list builds = 17
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.264524506206, Press = -2.87948994648844
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   
     21000  -72297.75      -3135.1271     -73809.648     -3200.6893      253.73219      253.73219      40644.465      40644.465     -494.89931     -501.45672    
     22000  -72294.416     -3134.9826     -73784.502     -3199.5988      250.07156      250.07156      40621.615      40621.615     -508.89207     -515.63489    
Loop time of 142.957 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.604 ns/day, 39.710 hours/ns, 6.995 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    | 127.79     | 127.79     | 127.79     |   0.0 | 89.39
Neigh   | 1.0575     | 1.0575     | 1.0575     |   0.0 |  0.74
Comm    | 0.033569   | 0.033569   | 0.033569   |   0.0 |  0.02
Output  | 4.1498e-05 | 4.1498e-05 | 4.1498e-05 |   0.0 |  0.00
Modify  | 14.07      | 14.07      | 14.07      |   0.0 |  9.84
Other   |            | 0.01078    |            |       |  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:         459159 ave      459159 max      459159 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 459159
Ave neighs/atom = 229.5795
Neighbor list builds = 18
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.364268281738, Press = -1.15065898471672
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   
     22000  -72294.416     -3134.9826     -73784.502     -3199.5988      250.07156      250.07156      40621.615      40621.615     -508.89207     -515.63489    
     23000  -72251.074     -3133.1031     -73764.639     -3198.7374      254.0118       254.0118       40555.856      40555.856     -216.25407     -219.11943    
Loop time of 142.669 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.606 ns/day, 39.630 hours/ns, 7.009 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    | 127.59     | 127.59     | 127.59     |   0.0 | 89.43
Neigh   | 0.99771    | 0.99771    | 0.99771    |   0.0 |  0.70
Comm    | 0.033539   | 0.033539   | 0.033539   |   0.0 |  0.02
Output  | 5.4493e-05 | 5.4493e-05 | 5.4493e-05 |   0.0 |  0.00
Modify  | 14.034     | 14.034     | 14.034     |   0.0 |  9.84
Other   |            | 0.01058    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7694 ave        7694 max        7694 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         459811 ave      459811 max      459811 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 459811
Ave neighs/atom = 229.9055
Neighbor list builds = 17
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.471880403721, Press = -0.555095368616794
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   
     23000  -72251.074     -3133.1031     -73764.639     -3198.7374      254.0118       254.0118       40555.856      40555.856     -216.25407     -219.11943    
     24000  -72261.588     -3133.559      -73774.289     -3199.1559      253.86694      253.86694      40491.52       40491.52       210.307        213.09356    
Loop time of 142.649 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.606 ns/day, 39.625 hours/ns, 7.010 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    | 127.54     | 127.54     | 127.54     |   0.0 | 89.41
Neigh   | 0.99794    | 0.99794    | 0.99794    |   0.0 |  0.70
Comm    | 0.033605   | 0.033605   | 0.033605   |   0.0 |  0.02
Output  | 5.1517e-05 | 5.1517e-05 | 5.1517e-05 |   0.0 |  0.00
Modify  | 14.063     | 14.063     | 14.063     |   0.0 |  9.86
Other   |            | 0.01065    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7751 ave        7751 max        7751 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         459629 ave      459629 max      459629 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 459629
Ave neighs/atom = 229.8145
Neighbor list builds = 17
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.555832726364, Press = -0.039341689299208
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  -72261.588     -3133.559      -73774.289     -3199.1559      253.86694      253.86694      40491.52       40491.52       210.307        213.09356    
     25000  -72315.122     -3135.8804     -73799.629     -3200.2548      249.13524      249.13524      40290.517      40290.517      1114.8585      1129.6304    
Loop time of 142.879 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.605 ns/day, 39.689 hours/ns, 6.999 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    | 127.72     | 127.72     | 127.72     |   0.0 | 89.39
Neigh   | 1.0562     | 1.0562     | 1.0562     |   0.0 |  0.74
Comm    | 0.033621   | 0.033621   | 0.033621   |   0.0 |  0.02
Output  | 4.7199e-05 | 4.7199e-05 | 4.7199e-05 |   0.0 |  0.00
Modify  | 14.063     | 14.063     | 14.063     |   0.0 |  9.84
Other   |            | 0.01059    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7748 ave        7748 max        7748 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         460828 ave      460828 max      460828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 460828
Ave neighs/atom = 230.414
Neighbor list builds = 18
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.686360989794, Press = -0.990246980637444
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  -72315.122     -3135.8804     -73799.629     -3200.2548      249.13524      249.13524      40290.517      40290.517      1114.8585      1129.6304    
     26000  -72261.188     -3133.5416     -73780.606     -3199.4299      254.99426      254.99426      40388.506      40388.506      513.3866       520.18898    
Loop time of 142.635 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.606 ns/day, 39.621 hours/ns, 7.011 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    | 127.48     | 127.48     | 127.48     |   0.0 | 89.37
Neigh   | 1.0546     | 1.0546     | 1.0546     |   0.0 |  0.74
Comm    | 0.033478   | 0.033478   | 0.033478   |   0.0 |  0.02
Output  | 5.2078e-05 | 5.2078e-05 | 5.2078e-05 |   0.0 |  0.00
Modify  | 14.059     | 14.059     | 14.059     |   0.0 |  9.86
Other   |            | 0.01058    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7695 ave        7695 max        7695 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         459063 ave      459063 max      459063 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 459063
Ave neighs/atom = 229.5315
Neighbor list builds = 18
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.725334336209, Press = -3.22941539048946
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   
     26000  -72261.188     -3133.5416     -73780.606     -3199.4299      254.99426      254.99426      40388.506      40388.506      513.3866       520.18898    
     27000  -72297.453     -3135.1143     -73786.972     -3199.7059      249.97637      249.97637      40568.305      40568.305     -152.03334     -154.04778    
Loop time of 142.947 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.604 ns/day, 39.707 hours/ns, 6.996 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    | 127.76     | 127.76     | 127.76     |   0.0 | 89.38
Neigh   | 1.0555     | 1.0555     | 1.0555     |   0.0 |  0.74
Comm    | 0.033475   | 0.033475   | 0.033475   |   0.0 |  0.02
Output  | 4.1427e-05 | 4.1427e-05 | 4.1427e-05 |   0.0 |  0.00
Modify  | 14.083     | 14.083     | 14.083     |   0.0 |  9.85
Other   |            | 0.01058    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7654 ave        7654 max        7654 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         458681 ave      458681 max      458681 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 458681
Ave neighs/atom = 229.3405
Neighbor list builds = 18
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.750236611717, Press = -1.72310759487964
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   
     27000  -72297.453     -3135.1143     -73786.972     -3199.7059      249.97637      249.97637      40568.305      40568.305     -152.03334     -154.04778    
     28000  -72211.326     -3131.3795     -73727.773     -3197.1388      254.49545      254.49545      40531.943      40531.943     -73.967005     -74.947068    
Loop time of 143.258 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.603 ns/day, 39.794 hours/ns, 6.980 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    | 128.15     | 128.15     | 128.15     |   0.0 | 89.45
Neigh   | 0.99912    | 0.99912    | 0.99912    |   0.0 |  0.70
Comm    | 0.033588   | 0.033588   | 0.033588   |   0.0 |  0.02
Output  | 5.1486e-05 | 5.1486e-05 | 5.1486e-05 |   0.0 |  0.00
Modify  | 14.065     | 14.065     | 14.065     |   0.0 |  9.82
Other   |            | 0.01063    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7697 ave        7697 max        7697 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         459658 ave      459658 max      459658 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 459658
Ave neighs/atom = 229.829
Neighbor list builds = 17
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.88588907044, Press = -1.26600031723833
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   
     28000  -72211.326     -3131.3795     -73727.773     -3197.1388      254.49545      254.49545      40531.943      40531.943     -73.967005     -74.947068    
     29000  -72318.723     -3136.0366     -73817.1       -3201.0124      251.46287      251.46287      40549.447      40549.447     -12.635228     -12.802645    
Loop time of 143.17 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.603 ns/day, 39.769 hours/ns, 6.985 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    | 128.04     | 128.04     | 128.04     |   0.0 | 89.43
Neigh   | 1.0002     | 1.0002     | 1.0002     |   0.0 |  0.70
Comm    | 0.03364    | 0.03364    | 0.03364    |   0.0 |  0.02
Output  | 5.4673e-05 | 5.4673e-05 | 5.4673e-05 |   0.0 |  0.00
Modify  | 14.082     | 14.082     | 14.082     |   0.0 |  9.84
Other   |            | 0.01065    |            |       |  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:         460270 ave      460270 max      460270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 460270
Ave neighs/atom = 230.135
Neighbor list builds = 17
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.940036163143, Press = 0.225438553598331
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   
     29000  -72318.723     -3136.0366     -73817.1       -3201.0124      251.46287      251.46287      40549.447      40549.447     -12.635228     -12.802645    
     30000  -72254.416     -3133.248      -73764.115     -3198.7147      253.36291      253.36291      40300.249      40300.249      859.95624      871.35066    
Loop time of 142.919 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.605 ns/day, 39.700 hours/ns, 6.997 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    | 127.75     | 127.75     | 127.75     |   0.0 | 89.39
Neigh   | 1.0568     | 1.0568     | 1.0568     |   0.0 |  0.74
Comm    | 0.033406   | 0.033406   | 0.033406   |   0.0 |  0.02
Output  | 5.3941e-05 | 5.3941e-05 | 5.3941e-05 |   0.0 |  0.00
Modify  | 14.068     | 14.068     | 14.068     |   0.0 |  9.84
Other   |            | 0.01053    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7860 ave        7860 max        7860 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         461720 ave      461720 max      461720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 461720
Ave neighs/atom = 230.86
Neighbor list builds = 18
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.888093945006, Press = -0.246454776040586
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  -72254.416     -3133.248      -73764.115     -3198.7147      253.36291      253.36291      40300.249      40300.249      859.95624      871.35066    
     31000  -72323.867     -3136.2597     -73825.924     -3201.395       252.08049      252.08049      40428.552      40428.552      391.30551      396.49031    
Loop time of 142.802 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.605 ns/day, 39.667 hours/ns, 7.003 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    | 127.58     | 127.58     | 127.58     |   0.0 | 89.34
Neigh   | 1.1113     | 1.1113     | 1.1113     |   0.0 |  0.78
Comm    | 0.033793   | 0.033793   | 0.033793   |   0.0 |  0.02
Output  | 4.1548e-05 | 4.1548e-05 | 4.1548e-05 |   0.0 |  0.00
Modify  | 14.07      | 14.07      | 14.07      |   0.0 |  9.85
Other   |            | 0.0106     |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7816 ave        7816 max        7816 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         460469 ave      460469 max      460469 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 460469
Ave neighs/atom = 230.2345
Neighbor list builds = 19
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.853562559556, Press = -1.83657641293536
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   
     31000  -72323.867     -3136.2597     -73825.924     -3201.395       252.08049      252.08049      40428.552      40428.552      391.30551      396.49031    
     32000  -72251.454     -3133.1195     -73766.389     -3198.8134      254.24188      254.24188      40512.258      40512.258     -2.598891      -2.6333264    
Loop time of 142.863 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.605 ns/day, 39.684 hours/ns, 7.000 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    | 127.69     | 127.69     | 127.69     |   0.0 | 89.38
Neigh   | 1.0569     | 1.0569     | 1.0569     |   0.0 |  0.74
Comm    | 0.033665   | 0.033665   | 0.033665   |   0.0 |  0.02
Output  | 5.4022e-05 | 5.4022e-05 | 5.4022e-05 |   0.0 |  0.00
Modify  | 14.073     | 14.073     | 14.073     |   0.0 |  9.85
Other   |            | 0.01056    |            |       |  0.01

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:         459599 ave      459599 max      459599 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 459599
Ave neighs/atom = 229.7995
Neighbor list builds = 18
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.869672373898, Press = -1.70296428688434
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   
     32000  -72251.454     -3133.1195     -73766.389     -3198.8134      254.24188      254.24188      40512.258      40512.258     -2.598891      -2.6333263    
     33000  -72367.044     -3138.132      -73844.855     -3202.216       248.0115       248.0115       40595.341      40595.341     -338.42054     -342.90462    
Loop time of 142.894 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.605 ns/day, 39.693 hours/ns, 6.998 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    | 127.75     | 127.75     | 127.75     |   0.0 | 89.40
Neigh   | 1.0006     | 1.0006     | 1.0006     |   0.0 |  0.70
Comm    | 0.033675   | 0.033675   | 0.033675   |   0.0 |  0.02
Output  | 5.2488e-05 | 5.2488e-05 | 5.2488e-05 |   0.0 |  0.00
Modify  | 14.101     | 14.101     | 14.101     |   0.0 |  9.87
Other   |            | 0.01058    |            |       |  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:         458672 ave      458672 max      458672 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 458672
Ave neighs/atom = 229.336
Neighbor list builds = 17
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.814856791212, Press = -1.49142972060036
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   
     33000  -72367.044     -3138.132      -73844.855     -3202.216       248.0115       248.0115       40595.341      40595.341     -338.42054     -342.90462    
     34000  -72272.769     -3134.0439     -73741.134     -3197.7182      246.42618      246.42618      40651.492      40651.492     -728.95743     -738.61611    
Loop time of 142.818 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.605 ns/day, 39.672 hours/ns, 7.002 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    | 127.66     | 127.66     | 127.66     |   0.0 | 89.39
Neigh   | 1.0559     | 1.0559     | 1.0559     |   0.0 |  0.74
Comm    | 0.033584   | 0.033584   | 0.033584   |   0.0 |  0.02
Output  | 5.5054e-05 | 5.5054e-05 | 5.5054e-05 |   0.0 |  0.00
Modify  | 14.059     | 14.059     | 14.059     |   0.0 |  9.84
Other   |            | 0.01058    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7739 ave        7739 max        7739 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         459143 ave      459143 max      459143 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 459143
Ave neighs/atom = 229.5715
Neighbor list builds = 18
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.799462927814, Press = -0.597212140541863
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   
     34000  -72272.769     -3134.0439     -73741.134     -3197.7182      246.42618      246.42618      40651.492      40651.492     -728.95743     -738.61611    
     35000  -72219.652     -3131.7405     -73764.297     -3198.7226      259.22777      259.22777      40480.552      40480.552      66.275949      67.154105    
Loop time of 142.683 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.606 ns/day, 39.634 hours/ns, 7.009 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    | 127.51     | 127.51     | 127.51     |   0.0 | 89.37
Neigh   | 1.0573     | 1.0573     | 1.0573     |   0.0 |  0.74
Comm    | 0.033519   | 0.033519   | 0.033519   |   0.0 |  0.02
Output  | 5.5244e-05 | 5.5244e-05 | 5.5244e-05 |   0.0 |  0.00
Modify  | 14.068     | 14.068     | 14.068     |   0.0 |  9.86
Other   |            | 0.01055    |            |       |  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:         460874 ave      460874 max      460874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 460874
Ave neighs/atom = 230.437
Neighbor list builds = 18
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.809059654983, Press = 0.286209813028466
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   
     35000  -72219.652     -3131.7405     -73764.297     -3198.7226      259.22777      259.22777      40480.552      40480.552      66.275949      67.154105    
     36000  -72300.527     -3135.2476     -73799.781     -3200.2614      251.6102       251.6102       40401.564      40401.564      500.76509      507.40022    
Loop time of 143.04 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.604 ns/day, 39.733 hours/ns, 6.991 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    | 127.83     | 127.83     | 127.83     |   0.0 | 89.37
Neigh   | 1.1141     | 1.1141     | 1.1141     |   0.0 |  0.78
Comm    | 0.033712   | 0.033712   | 0.033712   |   0.0 |  0.02
Output  | 0.0001388  | 0.0001388  | 0.0001388  |   0.0 |  0.00
Modify  | 14.051     | 14.051     | 14.051     |   0.0 |  9.82
Other   |            | 0.01075    |            |       |  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:         460401 ave      460401 max      460401 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 460401
Ave neighs/atom = 230.2005
Neighbor list builds = 19
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.867515200284, Press = -0.589273308398723
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   
     36000  -72300.527     -3135.2476     -73799.781     -3200.2614      251.6102       251.6102       40401.564      40401.564      500.76509      507.40022    
     37000  -72260.172     -3133.4976     -73802.538     -3200.3809      258.84536      258.84536      40357.525      40357.525      766.70175      776.86055    
Loop time of 142.831 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.605 ns/day, 39.675 hours/ns, 7.001 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    | 127.67     | 127.67     | 127.67     |   0.0 | 89.39
Neigh   | 1.0558     | 1.0558     | 1.0558     |   0.0 |  0.74
Comm    | 0.03368    | 0.03368    | 0.03368    |   0.0 |  0.02
Output  | 5.4653e-05 | 5.4653e-05 | 5.4653e-05 |   0.0 |  0.00
Modify  | 14.057     | 14.057     | 14.057     |   0.0 |  9.84
Other   |            | 0.01061    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7791 ave        7791 max        7791 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         460681 ave      460681 max      460681 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 460681
Ave neighs/atom = 230.3405
Neighbor list builds = 18
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.884180756175, Press = -2.14419492052922
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  -72260.172     -3133.4976     -73802.538     -3200.3809      258.84536      258.84536      40357.525      40357.525      766.70175      776.86055    
     38000  -72306.588     -3135.5104     -73797.246     -3200.1514      250.16755      250.16755      40588.985      40588.985     -201.11304     -203.77779    
Loop time of 142.612 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.606 ns/day, 39.615 hours/ns, 7.012 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    | 127.5      | 127.5      | 127.5      |   0.0 | 89.40
Neigh   | 0.99567    | 0.99567    | 0.99567    |   0.0 |  0.70
Comm    | 0.033453   | 0.033453   | 0.033453   |   0.0 |  0.02
Output  | 5.6816e-05 | 5.6816e-05 | 5.6816e-05 |   0.0 |  0.00
Modify  | 14.075     | 14.075     | 14.075     |   0.0 |  9.87
Other   |            | 0.01062    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7695 ave        7695 max        7695 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         458051 ave      458051 max      458051 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 458051
Ave neighs/atom = 229.0255
Neighbor list builds = 17
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.877383289101, Press = -1.7492480918032
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   
     38000  -72306.588     -3135.5104     -73797.246     -3200.1514      250.16755      250.16755      40588.985      40588.985     -201.11304     -203.77779    
     39000  -72279.217     -3134.3235     -73797.264     -3200.1522      254.76396      254.76396      40554.301      40554.301     -116.45313     -117.99614    
Loop time of 142.667 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.606 ns/day, 39.630 hours/ns, 7.009 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    | 127.57     | 127.57     | 127.57     |   0.0 | 89.42
Neigh   | 0.99781    | 0.99781    | 0.99781    |   0.0 |  0.70
Comm    | 0.033473   | 0.033473   | 0.033473   |   0.0 |  0.02
Output  | 5.5264e-05 | 5.5264e-05 | 5.5264e-05 |   0.0 |  0.00
Modify  | 14.056     | 14.056     | 14.056     |   0.0 |  9.85
Other   |            | 0.0106     |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7801 ave        7801 max        7801 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         459250 ave      459250 max      459250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 459250
Ave neighs/atom = 229.625
Neighbor list builds = 17
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.884046783137, Press = -0.646280661891106
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   
     39000  -72279.217     -3134.3235     -73797.264     -3200.1522      254.76396      254.76396      40554.301      40554.301     -116.45313     -117.99614    
     40000  -72287.609     -3134.6874     -73791.472     -3199.901       252.38354      252.38354      40534.842      40534.842     -104.36892     -105.75181    
Loop time of 142.615 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.606 ns/day, 39.615 hours/ns, 7.012 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    | 127.55     | 127.55     | 127.55     |   0.0 | 89.44
Neigh   | 0.939      | 0.939      | 0.939      |   0.0 |  0.66
Comm    | 0.033486   | 0.033486   | 0.033486   |   0.0 |  0.02
Output  | 4.8842e-05 | 4.8842e-05 | 4.8842e-05 |   0.0 |  0.00
Modify  | 14.084     | 14.084     | 14.084     |   0.0 |  9.88
Other   |            | 0.01067    |            |       |  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:         459739 ave      459739 max      459739 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 459739
Ave neighs/atom = 229.8695
Neighbor list builds = 16
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.914642885985, Press = -0.417090136032318
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   
     40000  -72287.609     -3134.6874     -73791.472     -3199.901       252.38354      252.38354      40534.842      40534.842     -104.36892     -105.75181    
     41000  -72251.472     -3133.1204     -73738.889     -3197.6208      249.62354      249.62354      40540.646      40540.646     -217.88977     -220.77681    
Loop time of 142.464 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.606 ns/day, 39.573 hours/ns, 7.019 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    | 127.47     | 127.47     | 127.47     |   0.0 | 89.48
Neigh   | 0.88049    | 0.88049    | 0.88049    |   0.0 |  0.62
Comm    | 0.033285   | 0.033285   | 0.033285   |   0.0 |  0.02
Output  | 4.8852e-05 | 4.8852e-05 | 4.8852e-05 |   0.0 |  0.00
Modify  | 14.065     | 14.065     | 14.065     |   0.0 |  9.87
Other   |            | 0.01066    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7752 ave        7752 max        7752 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         459888 ave      459888 max      459888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 459888
Ave neighs/atom = 229.944
Neighbor list builds = 15
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.91756702055, Press = -0.426601991936001
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   
     41000  -72251.472     -3133.1204     -73738.889     -3197.6208      249.62354      249.62354      40540.646      40540.646     -217.88977     -220.77681    
     42000  -72323.108     -3136.2268     -73801.885     -3200.3526      248.17366      248.17366      40480.867      40480.867      166.64817      168.85626    
Loop time of 142.471 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.606 ns/day, 39.575 hours/ns, 7.019 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    | 127.36     | 127.36     | 127.36     |   0.0 | 89.39
Neigh   | 0.99691    | 0.99691    | 0.99691    |   0.0 |  0.70
Comm    | 0.033423   | 0.033423   | 0.033423   |   0.0 |  0.02
Output  | 5.7448e-05 | 5.7448e-05 | 5.7448e-05 |   0.0 |  0.00
Modify  | 14.07      | 14.07      | 14.07      |   0.0 |  9.88
Other   |            | 0.01068    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7697 ave        7697 max        7697 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         460081 ave      460081 max      460081 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 460081
Ave neighs/atom = 230.0405
Neighbor list builds = 17
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.866448093343, Press = -0.162455030002123
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   
     42000  -72323.108     -3136.2268     -73801.885     -3200.3526      248.17366      248.17366      40480.867      40480.867      166.64817      168.85626    
     43000  -72241.634     -3132.6937     -73742.803     -3197.7906      251.9315       251.9315       40391.374      40391.374      518.69962      525.57239    
Loop time of 142.526 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.606 ns/day, 39.590 hours/ns, 7.016 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    | 127.37     | 127.37     | 127.37     |   0.0 | 89.37
Neigh   | 1.0563     | 1.0563     | 1.0563     |   0.0 |  0.74
Comm    | 0.033585   | 0.033585   | 0.033585   |   0.0 |  0.02
Output  | 5.2429e-05 | 5.2429e-05 | 5.2429e-05 |   0.0 |  0.00
Modify  | 14.056     | 14.056     | 14.056     |   0.0 |  9.86
Other   |            | 0.01055    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7748 ave        7748 max        7748 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         461093 ave      461093 max      461093 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 461093
Ave neighs/atom = 230.5465
Neighbor list builds = 18
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.831903360832, Press = -0.565304923454989
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  -72241.634     -3132.6937     -73742.803     -3197.7906      251.9315       251.9315       40391.374      40391.374      518.69962      525.57239    
     44000  -72375.74      -3138.5091     -73850.767     -3202.4723      247.54432      247.54432      40409.62       40409.62       498.48841      505.09338    
Loop time of 142.536 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.606 ns/day, 39.593 hours/ns, 7.016 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    | 127.39     | 127.39     | 127.39     |   0.0 | 89.38
Neigh   | 1.0566     | 1.0566     | 1.0566     |   0.0 |  0.74
Comm    | 0.033474   | 0.033474   | 0.033474   |   0.0 |  0.02
Output  | 4.6367e-05 | 4.6367e-05 | 4.6367e-05 |   0.0 |  0.00
Modify  | 14.041     | 14.041     | 14.041     |   0.0 |  9.85
Other   |            | 0.0106     |            |       |  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:         459697 ave      459697 max      459697 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 459697
Ave neighs/atom = 229.8485
Neighbor list builds = 18
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.819369580227, Press = -1.47655670493525
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   
     44000  -72375.74      -3138.5091     -73850.767     -3202.4723      247.54432      247.54432      40409.62       40409.62       498.48841      505.09338    
     45000  -72246.301     -3132.8961     -73777.256     -3199.2846      256.93042      256.93042      40557.065      40557.065     -161.59429     -163.73541    
Loop time of 142.767 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.605 ns/day, 39.658 hours/ns, 7.004 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    | 127.6      | 127.6      | 127.6      |   0.0 | 89.38
Neigh   | 1.0563     | 1.0563     | 1.0563     |   0.0 |  0.74
Comm    | 0.033568   | 0.033568   | 0.033568   |   0.0 |  0.02
Output  | 5.1387e-05 | 5.1387e-05 | 5.1387e-05 |   0.0 |  0.00
Modify  | 14.066     | 14.066     | 14.066     |   0.0 |  9.85
Other   |            | 0.01057    |            |       |  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:         459218 ave      459218 max      459218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 459218
Ave neighs/atom = 229.609
Neighbor list builds = 18
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.782384805778, Press = -1.12974966064185
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   
     45000  -72246.301     -3132.8961     -73777.256     -3199.2846      256.93042      256.93042      40557.065      40557.065     -161.59429     -163.73541    
     46000  -72331.228     -3136.5789     -73813.396     -3200.8518      248.74266      248.74266      40560.683      40560.683     -154.0269      -156.06776    
Loop time of 142.793 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.605 ns/day, 39.665 hours/ns, 7.003 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    | 127.71     | 127.71     | 127.71     |   0.0 | 89.43
Neigh   | 0.9988     | 0.9988     | 0.9988     |   0.0 |  0.70
Comm    | 0.033563   | 0.033563   | 0.033563   |   0.0 |  0.02
Output  | 4.1177e-05 | 4.1177e-05 | 4.1177e-05 |   0.0 |  0.00
Modify  | 14.044     | 14.044     | 14.044     |   0.0 |  9.84
Other   |            | 0.01064    |            |       |  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:         459133 ave      459133 max      459133 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 459133
Ave neighs/atom = 229.5665
Neighbor list builds = 17
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.77343350086, Press = -0.556993329480393
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   
     46000  -72331.228     -3136.5789     -73813.396     -3200.8518      248.74266      248.74266      40560.683      40560.683     -154.0269      -156.06776    
     47000  -72244.903     -3132.8355     -73783.158     -3199.5405      258.15536      258.15536      40516.004      40516.004      68.211247      69.115046    
Loop time of 142.751 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.605 ns/day, 39.653 hours/ns, 7.005 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    | 127.69     | 127.69     | 127.69     |   0.0 | 89.45
Neigh   | 0.99797    | 0.99797    | 0.99797    |   0.0 |  0.70
Comm    | 0.033529   | 0.033529   | 0.033529   |   0.0 |  0.02
Output  | 5.4512e-05 | 5.4512e-05 | 5.4512e-05 |   0.0 |  0.00
Modify  | 14.019     | 14.019     | 14.019     |   0.0 |  9.82
Other   |            | 0.01059    |            |       |  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:         459794 ave      459794 max      459794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 459794
Ave neighs/atom = 229.897
Neighbor list builds = 17
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.765712945785, Press = -0.455083690652326
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  -72244.903     -3132.8355     -73783.158     -3199.5405      258.15536      258.15536      40516.004      40516.004      68.211247      69.115046    
     48000  -72310.76      -3135.6913     -73803.651     -3200.4292      250.54229      250.54229      40487.271      40487.271      81.684645      82.766967    
Loop time of 142.756 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.605 ns/day, 39.655 hours/ns, 7.005 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    | 127.69     | 127.69     | 127.69     |   0.0 | 89.45
Neigh   | 0.93977    | 0.93977    | 0.93977    |   0.0 |  0.66
Comm    | 0.033424   | 0.033424   | 0.033424   |   0.0 |  0.02
Output  | 5.5775e-05 | 5.5775e-05 | 5.5775e-05 |   0.0 |  0.00
Modify  | 14.079     | 14.079     | 14.079     |   0.0 |  9.86
Other   |            | 0.01071    |            |       |  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:         459969 ave      459969 max      459969 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 459969
Ave neighs/atom = 229.9845
Neighbor list builds = 16
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.79281079795, Press = -0.607063655142783
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   
     48000  -72310.76      -3135.6913     -73803.651     -3200.4292      250.54229      250.54229      40487.271      40487.271      81.684646      82.766967    
     49000  -72238.309     -3132.5495     -73780.774     -3199.4371      258.86193      258.86193      40403.422      40403.422      677.45758      686.43389    
Loop time of 142.518 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.606 ns/day, 39.588 hours/ns, 7.017 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    | 127.35     | 127.35     | 127.35     |   0.0 | 89.36
Neigh   | 1.0564     | 1.0564     | 1.0564     |   0.0 |  0.74
Comm    | 0.033553   | 0.033553   | 0.033553   |   0.0 |  0.02
Output  | 4.8481e-05 | 4.8481e-05 | 4.8481e-05 |   0.0 |  0.00
Modify  | 14.063     | 14.063     | 14.063     |   0.0 |  9.87
Other   |            | 0.01056    |            |       |  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:         459393 ave      459393 max      459393 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 459393
Ave neighs/atom = 229.6965
Neighbor list builds = 18
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.833989827148, Press = -1.42369409936355
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   
     49000  -72238.309     -3132.5495     -73780.774     -3199.4371      258.86193      258.86193      40403.422      40403.422      677.45758      686.43389    
     50000  -72371.235     -3138.3137     -73846.696     -3202.2958      247.61707      247.61707      40623.209      40623.209     -375.76429     -380.74316    
Loop time of 142.509 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.606 ns/day, 39.586 hours/ns, 7.017 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    | 127.36     | 127.36     | 127.36     |   0.0 | 89.37
Neigh   | 1.0555     | 1.0555     | 1.0555     |   0.0 |  0.74
Comm    | 0.033598   | 0.033598   | 0.033598   |   0.0 |  0.02
Output  | 5.1116e-05 | 5.1116e-05 | 5.1116e-05 |   0.0 |  0.00
Modify  | 14.049     | 14.049     | 14.049     |   0.0 |  9.86
Other   |            | 0.01065    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7692 ave        7692 max        7692 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         457990 ave      457990 max      457990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 457990
Ave neighs/atom = 228.995
Neighbor list builds = 18
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.811859446477, Press = -1.53909593363533
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   
     50000  -72371.235     -3138.3137     -73846.696     -3202.2958      247.61707      247.61707      40623.209      40623.209     -375.76429     -380.74316    
     51000  -72265.372     -3133.7231     -73757.929     -3198.4465      250.48607      250.48607      40625.447      40625.447     -563.11488     -570.57615    
Loop time of 142.826 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.605 ns/day, 39.674 hours/ns, 7.002 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    | 127.76     | 127.76     | 127.76     |   0.0 | 89.45
Neigh   | 0.94186    | 0.94186    | 0.94186    |   0.0 |  0.66
Comm    | 0.033348   | 0.033348   | 0.033348   |   0.0 |  0.02
Output  | 4.796e-05  | 4.796e-05  | 4.796e-05  |   0.0 |  0.00
Modify  | 14.084     | 14.084     | 14.084     |   0.0 |  9.86
Other   |            | 0.01066    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7746 ave        7746 max        7746 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         458852 ave      458852 max      458852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 458852
Ave neighs/atom = 229.426
Neighbor list builds = 16
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.795554889634, Press = -0.534394260670465
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   
     51000  -72265.372     -3133.7231     -73757.929     -3198.4465      250.48607      250.48607      40625.447      40625.447     -563.11488     -570.57615    
     52000  -72282.197     -3134.4527     -73787.848     -3199.7439      252.68367      252.68367      40532.285      40532.285     -102.84864     -104.21138    
Loop time of 142.748 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.605 ns/day, 39.652 hours/ns, 7.005 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    | 127.61     | 127.61     | 127.61     |   0.0 | 89.39
Neigh   | 1.0528     | 1.0528     | 1.0528     |   0.0 |  0.74
Comm    | 0.033686   | 0.033686   | 0.033686   |   0.0 |  0.02
Output  | 5.6556e-05 | 5.6556e-05 | 5.6556e-05 |   0.0 |  0.00
Modify  | 14.042     | 14.042     | 14.042     |   0.0 |  9.84
Other   |            | 0.01065    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7643 ave        7643 max        7643 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         459153 ave      459153 max      459153 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 459153
Ave neighs/atom = 229.5765
Neighbor list builds = 18
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.792585577639, Press = -0.339318485068582
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   
     52000  -72282.197     -3134.4527     -73787.848     -3199.7439      252.68367      252.68367      40532.285      40532.285     -102.84864     -104.21138    
     53000  -72306.788     -3135.5191     -73784.247     -3199.5878      247.95242      247.95242      40485.36       40485.36       176.8258       179.16874    
Loop time of 142.68 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.606 ns/day, 39.633 hours/ns, 7.009 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    | 127.57     | 127.57     | 127.57     |   0.0 | 89.41
Neigh   | 0.99778    | 0.99778    | 0.99778    |   0.0 |  0.70
Comm    | 0.033356   | 0.033356   | 0.033356   |   0.0 |  0.02
Output  | 5.4162e-05 | 5.4162e-05 | 5.4162e-05 |   0.0 |  0.00
Modify  | 14.071     | 14.071     | 14.071     |   0.0 |  9.86
Other   |            | 0.0107     |            |       |  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:         459375 ave      459375 max      459375 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 459375
Ave neighs/atom = 229.6875
Neighbor list builds = 17
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.811102783004, Press = -0.173921357479237
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   
     53000  -72306.788     -3135.5191     -73784.247     -3199.5878      247.95242      247.95242      40485.36       40485.36       176.8258       179.16874    
     54000  -72261.599     -3133.5595     -73774.906     -3199.1827      253.96846      253.96846      40412.841      40412.841      649.90707      658.51834    
Loop time of 142.527 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.606 ns/day, 39.591 hours/ns, 7.016 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    | 127.36     | 127.36     | 127.36     |   0.0 | 89.36
Neigh   | 1.0572     | 1.0572     | 1.0572     |   0.0 |  0.74
Comm    | 0.033585   | 0.033585   | 0.033585   |   0.0 |  0.02
Output  | 4.9253e-05 | 4.9253e-05 | 4.9253e-05 |   0.0 |  0.00
Modify  | 14.063     | 14.063     | 14.063     |   0.0 |  9.87
Other   |            | 0.01056    |            |       |  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:         460007 ave      460007 max      460007 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 460007
Ave neighs/atom = 230.0035
Neighbor list builds = 18
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.803025837629, Press = -0.271872964741923
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   
     54000  -72261.599     -3133.5595     -73774.906     -3199.1827      253.96846      253.96846      40412.841      40412.841      649.90707      658.51834    
     55000  -72343.157     -3137.0962     -73829.152     -3201.535       249.38494      249.38494      40384.321      40384.321      527.98114      534.97689    
Loop time of 142.365 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.607 ns/day, 39.546 hours/ns, 7.024 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    | 127.22     | 127.22     | 127.22     |   0.0 | 89.36
Neigh   | 1.0526     | 1.0526     | 1.0526     |   0.0 |  0.74
Comm    | 0.033579   | 0.033579   | 0.033579   |   0.0 |  0.02
Output  | 5.2789e-05 | 5.2789e-05 | 5.2789e-05 |   0.0 |  0.00
Modify  | 14.048     | 14.048     | 14.048     |   0.0 |  9.87
Other   |            | 0.01066    |            |       |  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:         460097 ave      460097 max      460097 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 460097
Ave neighs/atom = 230.0485
Neighbor list builds = 18
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.770255186197, Press = -1.41894368543878
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   
     55000  -72343.157     -3137.0962     -73829.152     -3201.535       249.38494      249.38494      40384.321      40384.321      527.98114      534.97689    
     56000  -72273.268     -3134.0655     -73818.934     -3201.0919      259.39918      259.39918      40553.853      40553.853     -12.116375     -12.276917    
Loop time of 142.522 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.606 ns/day, 39.589 hours/ns, 7.016 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    | 127.35     | 127.35     | 127.35     |   0.0 | 89.36
Neigh   | 1.0535     | 1.0535     | 1.0535     |   0.0 |  0.74
Comm    | 0.033687   | 0.033687   | 0.033687   |   0.0 |  0.02
Output  | 5.5775e-05 | 5.5775e-05 | 5.5775e-05 |   0.0 |  0.00
Modify  | 14.07      | 14.07      | 14.07      |   0.0 |  9.87
Other   |            | 0.01063    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7687 ave        7687 max        7687 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         458942 ave      458942 max      458942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 458942
Ave neighs/atom = 229.471
Neighbor list builds = 18
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.736874282356, Press = -1.20522137392488
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   
     56000  -72273.268     -3134.0655     -73818.934     -3201.0919      259.39918      259.39918      40553.853      40553.853     -12.116375     -12.276917    
     57000  -72329.851     -3136.5192     -73793.512     -3199.9895      245.63676      245.63676      40574.699      40574.699     -318.35477     -322.57297    
Loop time of 142.823 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.605 ns/day, 39.673 hours/ns, 7.002 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    | 127.72     | 127.72     | 127.72     |   0.0 | 89.43
Neigh   | 0.99951    | 0.99951    | 0.99951    |   0.0 |  0.70
Comm    | 0.033473   | 0.033473   | 0.033473   |   0.0 |  0.02
Output  | 5.6416e-05 | 5.6416e-05 | 5.6416e-05 |   0.0 |  0.00
Modify  | 14.056     | 14.056     | 14.056     |   0.0 |  9.84
Other   |            | 0.01067    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7733 ave        7733 max        7733 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         458744 ave      458744 max      458744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 458744
Ave neighs/atom = 229.372
Neighbor list builds = 17
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.736632815256, Press = -0.504753454253641
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   
     57000  -72329.851     -3136.5192     -73793.512     -3199.9895      245.63676      245.63676      40574.699      40574.699     -318.35477     -322.57297    
     58000  -72266.286     -3133.7627     -73783.167     -3199.5409      254.56834      254.56834      40562.207      40562.207     -209.5328      -212.30911    
Loop time of 142.62 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.606 ns/day, 39.617 hours/ns, 7.012 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    | 127.5      | 127.5      | 127.5      |   0.0 | 89.40
Neigh   | 0.99937    | 0.99937    | 0.99937    |   0.0 |  0.70
Comm    | 0.033522   | 0.033522   | 0.033522   |   0.0 |  0.02
Output  | 4.7269e-05 | 4.7269e-05 | 4.7269e-05 |   0.0 |  0.00
Modify  | 14.077     | 14.077     | 14.077     |   0.0 |  9.87
Other   |            | 0.01056    |            |       |  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:         459243 ave      459243 max      459243 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 459243
Ave neighs/atom = 229.6215
Neighbor list builds = 17
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.71702249314, Press = -0.147015917646233
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   
     58000  -72266.286     -3133.7627     -73783.167     -3199.5409      254.56834      254.56834      40562.207      40562.207     -209.5328      -212.30911    
     59000  -72285.941     -3134.6151     -73776.741     -3199.2622      250.1912       250.1912       40444.992      40444.992      354.25993      358.95387    
Loop time of 142.68 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.606 ns/day, 39.633 hours/ns, 7.009 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    | 127.64     | 127.64     | 127.64     |   0.0 | 89.46
Neigh   | 0.94162    | 0.94162    | 0.94162    |   0.0 |  0.66
Comm    | 0.033142   | 0.033142   | 0.033142   |   0.0 |  0.02
Output  | 5.0064e-05 | 5.0064e-05 | 5.0064e-05 |   0.0 |  0.00
Modify  | 14.057     | 14.057     | 14.057     |   0.0 |  9.85
Other   |            | 0.01066    |            |       |  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:         460178 ave      460178 max      460178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 460178
Ave neighs/atom = 230.089
Neighbor list builds = 16
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.724843046632, Press = 0.0586324208814392
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   
     59000  -72285.941     -3134.6151     -73776.741     -3199.2622      250.1912       250.1912       40444.992      40444.992      354.25993      358.95387    
     60000  -72198.021     -3130.8025     -73757.197     -3198.4148      261.66645      261.66645      40382.787      40382.787      568.87824      576.41588    
Loop time of 142.542 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.606 ns/day, 39.595 hours/ns, 7.015 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    | 127.47     | 127.47     | 127.47     |   0.0 | 89.43
Neigh   | 0.99896    | 0.99896    | 0.99896    |   0.0 |  0.70
Comm    | 0.033583   | 0.033583   | 0.033583   |   0.0 |  0.02
Output  | 4.3081e-05 | 4.3081e-05 | 4.3081e-05 |   0.0 |  0.00
Modify  | 14.031     | 14.031     | 14.031     |   0.0 |  9.84
Other   |            | 0.01067    |            |       |  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:         460973 ave      460973 max      460973 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 460973
Ave neighs/atom = 230.4865
Neighbor list builds = 17
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.753283659093, Press = -0.523445071784457
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   
     60000  -72198.021     -3130.8025     -73757.197     -3198.4148      261.66645      261.66645      40382.787      40382.787      568.87824      576.41588    
     61000  -72313.826     -3135.8243     -73800.747     -3200.3033      249.54034      249.54034      40534.578      40534.578     -106.66682     -108.08016    
Loop time of 142.784 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.605 ns/day, 39.662 hours/ns, 7.004 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    | 127.61     | 127.61     | 127.61     |   0.0 | 89.38
Neigh   | 1.057      | 1.057      | 1.057      |   0.0 |  0.74
Comm    | 0.033568   | 0.033568   | 0.033568   |   0.0 |  0.02
Output  | 5.5134e-05 | 5.5134e-05 | 5.5134e-05 |   0.0 |  0.00
Modify  | 14.07      | 14.07      | 14.07      |   0.0 |  9.85
Other   |            | 0.01059    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7695 ave        7695 max        7695 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         459257 ave      459257 max      459257 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 459257
Ave neighs/atom = 229.6285
Neighbor list builds = 18
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.785173163682, Press = -1.01473194254102
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   
     61000  -72313.826     -3135.8243     -73800.747     -3200.3033      249.54034      249.54034      40534.578      40534.578     -106.66682     -108.08016    
     62000  -72278.536     -3134.2939     -73806.002     -3200.5311      256.34478      256.34478      40549.809      40549.809     -75.417553     -76.416836    
Loop time of 143.011 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.604 ns/day, 39.725 hours/ns, 6.992 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    | 127.83     | 127.83     | 127.83     |   0.0 | 89.38
Neigh   | 1.0591     | 1.0591     | 1.0591     |   0.0 |  0.74
Comm    | 0.03355    | 0.03355    | 0.03355    |   0.0 |  0.02
Output  | 5.844e-05  | 5.844e-05  | 5.844e-05  |   0.0 |  0.00
Modify  | 14.081     | 14.081     | 14.081     |   0.0 |  9.85
Other   |            | 0.01077    |            |       |  0.01

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:         459292 ave      459292 max      459292 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 459292
Ave neighs/atom = 229.646
Neighbor list builds = 18
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.822808632993, Press = -0.505880927390521
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   
     62000  -72278.536     -3134.2939     -73806.002     -3200.5311      256.34478      256.34478      40549.809      40549.809     -75.417553     -76.416836    
     63000  -72330.032     -3136.527      -73805.521     -3200.5103      247.62181      247.62181      40521.422      40521.422     -10.977557     -11.123009    
Loop time of 142.786 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.605 ns/day, 39.663 hours/ns, 7.003 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    | 127.73     | 127.73     | 127.73     |   0.0 | 89.45
Neigh   | 0.99675    | 0.99675    | 0.99675    |   0.0 |  0.70
Comm    | 0.033469   | 0.033469   | 0.033469   |   0.0 |  0.02
Output  | 5.7638e-05 | 5.7638e-05 | 5.7638e-05 |   0.0 |  0.00
Modify  | 14.018     | 14.018     | 14.018     |   0.0 |  9.82
Other   |            | 0.0108     |            |       |  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:         459188 ave      459188 max      459188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 459188
Ave neighs/atom = 229.594
Neighbor list builds = 17
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.849910406627, Press = -0.520685170275174
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   
     63000  -72330.032     -3136.527      -73805.521     -3200.5103      247.62181      247.62181      40521.422      40521.422     -10.977556     -11.123009    
     64000  -72273.487     -3134.075      -73755.113     -3198.3244      248.65166      248.65166      40584.593      40584.593     -410.30754     -415.74411    
Loop time of 142.737 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.605 ns/day, 39.649 hours/ns, 7.006 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    | 127.65     | 127.65     | 127.65     |   0.0 | 89.43
Neigh   | 0.99789    | 0.99789    | 0.99789    |   0.0 |  0.70
Comm    | 0.033514   | 0.033514   | 0.033514   |   0.0 |  0.02
Output  | 5.5464e-05 | 5.5464e-05 | 5.5464e-05 |   0.0 |  0.00
Modify  | 14.045     | 14.045     | 14.045     |   0.0 |  9.84
Other   |            | 0.01082    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7790 ave        7790 max        7790 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         459082 ave      459082 max      459082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 459082
Ave neighs/atom = 229.541
Neighbor list builds = 17
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.82461536505, Press = -0.544425526721744
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   
     64000  -72273.487     -3134.075      -73755.113     -3198.3244      248.65166      248.65166      40584.593      40584.593     -410.30754     -415.74411    
     65000  -72321.67      -3136.1644     -73817.286     -3201.0205      250.99972      250.99972      40620.546      40620.546     -394.61262     -399.84123    
Loop time of 142.906 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.605 ns/day, 39.696 hours/ns, 6.998 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    | 127.85     | 127.85     | 127.85     |   0.0 | 89.47
Neigh   | 0.93994    | 0.93994    | 0.93994    |   0.0 |  0.66
Comm    | 0.033453   | 0.033453   | 0.033453   |   0.0 |  0.02
Output  | 4.9563e-05 | 4.9563e-05 | 4.9563e-05 |   0.0 |  0.00
Modify  | 14.067     | 14.067     | 14.067     |   0.0 |  9.84
Other   |            | 0.01082    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7689 ave        7689 max        7689 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         458824 ave      458824 max      458824 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 458824
Ave neighs/atom = 229.412
Neighbor list builds = 16
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.816374271391, Press = -0.182198550487272
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   
     65000  -72321.67      -3136.1644     -73817.286     -3201.0205      250.99972      250.99972      40620.546      40620.546     -394.61262     -399.84123    
     66000  -72242.476     -3132.7303     -73773.998     -3199.1433      257.02541      257.02541      40497.924      40497.924      78.870257      79.915288    
Loop time of 142.61 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.606 ns/day, 39.614 hours/ns, 7.012 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    | 127.53     | 127.53     | 127.53     |   0.0 | 89.43
Neigh   | 0.99862    | 0.99862    | 0.99862    |   0.0 |  0.70
Comm    | 0.033513   | 0.033513   | 0.033513   |   0.0 |  0.02
Output  | 5.7088e-05 | 5.7088e-05 | 5.7088e-05 |   0.0 |  0.00
Modify  | 14.038     | 14.038     | 14.038     |   0.0 |  9.84
Other   |            | 0.0108     |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7756 ave        7756 max        7756 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         460904 ave      460904 max      460904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 460904
Ave neighs/atom = 230.452
Neighbor list builds = 17
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.794799956613, Press = 0.53323011489959
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   
     66000  -72242.476     -3132.7303     -73773.998     -3199.1433      257.02541      257.02541      40497.924      40497.924      78.870257      79.915288    
     67000  -72255.519     -3133.2958     -73739.755     -3197.6584      249.08972      249.08972      40417.719      40417.719      443.21271      449.08528    
Loop time of 142.59 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.606 ns/day, 39.608 hours/ns, 7.013 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    | 127.44     | 127.44     | 127.44     |   0.0 | 89.37
Neigh   | 1.0554     | 1.0554     | 1.0554     |   0.0 |  0.74
Comm    | 0.033522   | 0.033522   | 0.033522   |   0.0 |  0.02
Output  | 5.7308e-05 | 5.7308e-05 | 5.7308e-05 |   0.0 |  0.00
Modify  | 14.052     | 14.052     | 14.052     |   0.0 |  9.85
Other   |            | 0.01072    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7753 ave        7753 max        7753 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         460450 ave      460450 max      460450 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 460450
Ave neighs/atom = 230.225
Neighbor list builds = 18
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.801875184503, Press = -0.205515811299744
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   
     67000  -72255.519     -3133.2958     -73739.755     -3197.6584      249.08972      249.08972      40417.719      40417.719      443.21271      449.08528    
     68000  -72268.36      -3133.8527     -73791.806     -3199.9155      255.6701       255.6701       40450.053      40450.053      415.85704      421.36714    
Loop time of 143.061 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.604 ns/day, 39.739 hours/ns, 6.990 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    | 127.9      | 127.9      | 127.9      |   0.0 | 89.40
Neigh   | 1.0559     | 1.0559     | 1.0559     |   0.0 |  0.74
Comm    | 0.033422   | 0.033422   | 0.033422   |   0.0 |  0.02
Output  | 4.5205e-05 | 4.5205e-05 | 4.5205e-05 |   0.0 |  0.00
Modify  | 14.062     | 14.062     | 14.062     |   0.0 |  9.83
Other   |            | 0.01086    |            |       |  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:         460022 ave      460022 max      460022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 460022
Ave neighs/atom = 230.011
Neighbor list builds = 18
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.845947472403, Press = -0.621469515986369
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   
     68000  -72268.36      -3133.8527     -73791.806     -3199.9155      255.6701       255.6701       40450.053      40450.053      415.85704      421.36714    
     69000  -72281.925     -3134.4409     -73778.363     -3199.3326      251.13755      251.13755      40539.415      40539.415     -142.41279     -144.29976    
Loop time of 142.844 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.605 ns/day, 39.679 hours/ns, 7.001 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    | 127.72     | 127.72     | 127.72     |   0.0 | 89.41
Neigh   | 0.99964    | 0.99964    | 0.99964    |   0.0 |  0.70
Comm    | 0.03325    | 0.03325    | 0.03325    |   0.0 |  0.02
Output  | 4.786e-05  | 4.786e-05  | 4.786e-05  |   0.0 |  0.00
Modify  | 14.078     | 14.078     | 14.078     |   0.0 |  9.86
Other   |            | 0.01079    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7617 ave        7617 max        7617 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         458719 ave      458719 max      458719 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 458719
Ave neighs/atom = 229.3595
Neighbor list builds = 17
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.848419659948, Press = -0.625652704148873
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   
     69000  -72281.925     -3134.4409     -73778.363     -3199.3326      251.13755      251.13755      40539.415      40539.415     -142.41279     -144.29976    
     70000  -72355.848     -3137.6465     -73796.847     -3200.1341      241.8335       241.8335       40646.833      40646.833     -635.53051     -643.95129    
Loop time of 142.718 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.605 ns/day, 39.644 hours/ns, 7.007 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    | 127.61     | 127.61     | 127.61     |   0.0 | 89.42
Neigh   | 0.99628    | 0.99628    | 0.99628    |   0.0 |  0.70
Comm    | 0.033218   | 0.033218   | 0.033218   |   0.0 |  0.02
Output  | 4.1999e-05 | 4.1999e-05 | 4.1999e-05 |   0.0 |  0.00
Modify  | 14.066     | 14.066     | 14.066     |   0.0 |  9.86
Other   |            | 0.01078    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7652 ave        7652 max        7652 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         458059 ave      458059 max      458059 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 458059
Ave neighs/atom = 229.0295
Neighbor list builds = 17
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.839417880427, Press = -0.31312145676982
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   
     70000  -72355.848     -3137.6465     -73796.847     -3200.1341      241.8335       241.8335       40646.833      40646.833     -635.53051     -643.95129    
     71000  -72233.887     -3132.3578     -73760.823     -3198.572       256.25575      256.25575      40580.504      40580.504     -224.38721     -227.36034    
Loop time of 142.552 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.606 ns/day, 39.598 hours/ns, 7.015 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    | 127.41     | 127.41     | 127.41     |   0.0 | 89.37
Neigh   | 1.0565     | 1.0565     | 1.0565     |   0.0 |  0.74
Comm    | 0.033361   | 0.033361   | 0.033361   |   0.0 |  0.02
Output  | 5.5965e-05 | 5.5965e-05 | 5.5965e-05 |   0.0 |  0.00
Modify  | 14.046     | 14.046     | 14.046     |   0.0 |  9.85
Other   |            | 0.01116    |            |       |  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:         459357 ave      459357 max      459357 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 459357
Ave neighs/atom = 229.6785
Neighbor list builds = 18
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.828694364128, Press = 0.315090527877723
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   
     71000  -72233.887     -3132.3578     -73760.823     -3198.572       256.25575      256.25575      40580.504      40580.504     -224.38721     -227.36034    
     72000  -72257.531     -3133.3831     -73776.822     -3199.2658      254.97285      254.97285      40436.396      40436.396      364.85418      369.6885     
Loop time of 142.593 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.606 ns/day, 39.609 hours/ns, 7.013 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    | 127.46     | 127.46     | 127.46     |   0.0 | 89.39
Neigh   | 1.0517     | 1.0517     | 1.0517     |   0.0 |  0.74
Comm    | 0.0337     | 0.0337     | 0.0337     |   0.0 |  0.02
Output  | 5.7828e-05 | 5.7828e-05 | 5.7828e-05 |   0.0 |  0.00
Modify  | 14.034     | 14.034     | 14.034     |   0.0 |  9.84
Other   |            | 0.01091    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7793 ave        7793 max        7793 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         460872 ave      460872 max      460872 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 460872
Ave neighs/atom = 230.436
Neighbor list builds = 18
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.847522359514, Press = 0.0875169618896754
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   
     72000  -72257.531     -3133.3831     -73776.822     -3199.2658      254.97285      254.97285      40436.396      40436.396      364.85418      369.6885     
     73000  -72278.091     -3134.2747     -73774.134     -3199.1492      251.07123      251.07123      40496.912      40496.912      95.599389      96.866081    
Loop time of 142.516 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.606 ns/day, 39.588 hours/ns, 7.017 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    | 127.38     | 127.38     | 127.38     |   0.0 | 89.38
Neigh   | 1.0543     | 1.0543     | 1.0543     |   0.0 |  0.74
Comm    | 0.033605   | 0.033605   | 0.033605   |   0.0 |  0.02
Output  | 5.0685e-05 | 5.0685e-05 | 5.0685e-05 |   0.0 |  0.00
Modify  | 14.04      | 14.04      | 14.04      |   0.0 |  9.85
Other   |            | 0.01074    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7759 ave        7759 max        7759 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         459581 ave      459581 max      459581 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 459581
Ave neighs/atom = 229.7905
Neighbor list builds = 18
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.860250125936, Press = -0.428624205384215
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   
     73000  -72278.091     -3134.2747     -73774.134     -3199.1492      251.07123      251.07123      40496.912      40496.912      95.599389      96.866081    
     74000  -72261.742     -3133.5657     -73794.144     -3200.0169      257.17313      257.17313      40540.872      40540.872     -8.4264636     -8.5381143    
Loop time of 142.556 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.606 ns/day, 39.599 hours/ns, 7.015 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    | 127.47     | 127.47     | 127.47     |   0.0 | 89.42
Neigh   | 0.99652    | 0.99652    | 0.99652    |   0.0 |  0.70
Comm    | 0.03338    | 0.03338    | 0.03338    |   0.0 |  0.02
Output  | 4.8802e-05 | 4.8802e-05 | 4.8802e-05 |   0.0 |  0.00
Modify  | 14.042     | 14.042     | 14.042     |   0.0 |  9.85
Other   |            | 0.01086    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7701 ave        7701 max        7701 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         459112 ave      459112 max      459112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 459112
Ave neighs/atom = 229.556
Neighbor list builds = 17
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.890047452795, Press = -0.562217539972909
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   
     74000  -72261.742     -3133.5657     -73794.144     -3200.0169      257.17313      257.17313      40540.872      40540.872     -8.4264636     -8.5381142    
     75000  -72283.617     -3134.5143     -73767.964     -3198.8817      249.10842      249.10842      40580.845      40580.845     -306.13121     -310.18745    
Loop time of 142.389 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.607 ns/day, 39.553 hours/ns, 7.023 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    | 127.38     | 127.38     | 127.38     |   0.0 | 89.46
Neigh   | 0.93832    | 0.93832    | 0.93832    |   0.0 |  0.66
Comm    | 0.032929   | 0.032929   | 0.032929   |   0.0 |  0.02
Output  | 4.9303e-05 | 4.9303e-05 | 4.9303e-05 |   0.0 |  0.00
Modify  | 14.03      | 14.03      | 14.03      |   0.0 |  9.85
Other   |            | 0.01078    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7721 ave        7721 max        7721 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         458604 ave      458604 max      458604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 458604
Ave neighs/atom = 229.302
Neighbor list builds = 16
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.878196825939, Press = -0.411448978186623
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   
     75000  -72283.617     -3134.5143     -73767.964     -3198.8817      249.10842      249.10842      40580.845      40580.845     -306.13121     -310.18745    
     76000  -72276.594     -3134.2097     -73807.177     -3200.5821      256.86797      256.86797      40619.785      40619.785     -383.35085     -388.43025    
Loop time of 142.726 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.605 ns/day, 39.646 hours/ns, 7.006 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    | 127.63     | 127.63     | 127.63     |   0.0 | 89.42
Neigh   | 0.99714    | 0.99714    | 0.99714    |   0.0 |  0.70
Comm    | 0.03331    | 0.03331    | 0.03331    |   0.0 |  0.02
Output  | 5.5284e-05 | 5.5284e-05 | 5.5284e-05 |   0.0 |  0.00
Modify  | 14.054     | 14.054     | 14.054     |   0.0 |  9.85
Other   |            | 0.01085    |            |       |  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:         459250 ave      459250 max      459250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 459250
Ave neighs/atom = 229.625
Neighbor list builds = 17
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.891833472531, Press = -0.167423817960317
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   
     76000  -72276.594     -3134.2097     -73807.177     -3200.5821      256.86797      256.86797      40619.785      40619.785     -383.35085     -388.43025    
     77000  -72340.469     -3136.9796     -73885.314     -3203.9704      259.26135      259.26135      40511.926      40511.926      242.47642      245.68923    
Loop time of 142.447 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.607 ns/day, 39.569 hours/ns, 7.020 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    | 127.43     | 127.43     | 127.43     |   0.0 | 89.46
Neigh   | 0.93748    | 0.93748    | 0.93748    |   0.0 |  0.66
Comm    | 0.033202   | 0.033202   | 0.033202   |   0.0 |  0.02
Output  | 0.00015526 | 0.00015526 | 0.00015526 |   0.0 |  0.00
Modify  | 14.037     | 14.037     | 14.037     |   0.0 |  9.85
Other   |            | 0.01084    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7828 ave        7828 max        7828 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         460099 ave      460099 max      460099 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 460099
Ave neighs/atom = 230.0495
Neighbor list builds = 16
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.864416253082, Press = 0.190218581986708
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   
     77000  -72340.469     -3136.9796     -73885.314     -3203.9704      259.26135      259.26135      40511.926      40511.926      242.47642      245.68923    
     78000  -72286.797     -3134.6522     -73809.663     -3200.6899      255.57284      255.57284      40389.321      40389.321      466.07953      472.25508    
Loop time of 142.777 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.605 ns/day, 39.660 hours/ns, 7.004 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    | 127.63     | 127.63     | 127.63     |   0.0 | 89.39
Neigh   | 1.0551     | 1.0551     | 1.0551     |   0.0 |  0.74
Comm    | 0.033573   | 0.033573   | 0.033573   |   0.0 |  0.02
Output  | 5.6576e-05 | 5.6576e-05 | 5.6576e-05 |   0.0 |  0.00
Modify  | 14.05      | 14.05      | 14.05      |   0.0 |  9.84
Other   |            | 0.01088    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7793 ave        7793 max        7793 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         460703 ave      460703 max      460703 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 460703
Ave neighs/atom = 230.3515
Neighbor list builds = 18
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.865282081371, Press = -0.132780863619988
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   
     78000  -72286.797     -3134.6522     -73809.663     -3200.6899      255.57284      255.57284      40389.321      40389.321      466.07953      472.25508    
     79000  -72297.371     -3135.1107     -73784.56      -3199.6013      249.5853       249.5853       40460.435      40460.435      219.51072      222.41924    
Loop time of 142.402 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.607 ns/day, 39.556 hours/ns, 7.022 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    | 127.4      | 127.4      | 127.4      |   0.0 | 89.46
Neigh   | 0.93685    | 0.93685    | 0.93685    |   0.0 |  0.66
Comm    | 0.033222   | 0.033222   | 0.033222   |   0.0 |  0.02
Output  | 6.4671e-05 | 6.4671e-05 | 6.4671e-05 |   0.0 |  0.00
Modify  | 14.022     | 14.022     | 14.022     |   0.0 |  9.85
Other   |            | 0.01086    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7669 ave        7669 max        7669 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         457944 ave      457944 max      457944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 457944
Ave neighs/atom = 228.972
Neighbor list builds = 16
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.854248598777, Press = -0.639571205402456
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   
     79000  -72297.371     -3135.1107     -73784.56      -3199.6013      249.5853       249.5853       40460.435      40460.435      219.51072      222.41924    
     80000  -72325.836     -3136.3451     -73790.346     -3199.8522      245.77915      245.77915      40577.279      40577.279     -284.33647     -288.10393    
Loop time of 142.906 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.605 ns/day, 39.696 hours/ns, 6.998 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    | 127.73     | 127.73     | 127.73     |   0.0 | 89.38
Neigh   | 1.0543     | 1.0543     | 1.0543     |   0.0 |  0.74
Comm    | 0.033482   | 0.033482   | 0.033482   |   0.0 |  0.02
Output  | 5.0435e-05 | 5.0435e-05 | 5.0435e-05 |   0.0 |  0.00
Modify  | 14.077     | 14.077     | 14.077     |   0.0 |  9.85
Other   |            | 0.01084    |            |       |  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:         458659 ave      458659 max      458659 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 458659
Ave neighs/atom = 229.3295
Neighbor list builds = 18
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.871612514698, Press = -0.492592308789156
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   
     80000  -72325.836     -3136.3451     -73790.346     -3199.8522      245.77915      245.77915      40577.279      40577.279     -284.33647     -288.10393    
     81000  -72224.204     -3131.9379     -73787.174     -3199.7147      262.30319      262.30319      40567.984      40567.984     -132.90113     -134.66207    
Loop time of 142.874 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.605 ns/day, 39.687 hours/ns, 6.999 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    | 127.67     | 127.67     | 127.67     |   0.0 | 89.36
Neigh   | 1.1112     | 1.1112     | 1.1112     |   0.0 |  0.78
Comm    | 0.033782   | 0.033782   | 0.033782   |   0.0 |  0.02
Output  | 5.0576e-05 | 5.0576e-05 | 5.0576e-05 |   0.0 |  0.00
Modify  | 14.052     | 14.052     | 14.052     |   0.0 |  9.84
Other   |            | 0.01086    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7684 ave        7684 max        7684 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         459086 ave      459086 max      459086 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 459086
Ave neighs/atom = 229.543
Neighbor list builds = 19
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.880653123314, Press = -0.337236452675423
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   
     81000  -72224.204     -3131.9379     -73787.174     -3199.7147      262.30319      262.30319      40567.984      40567.984     -132.90113     -134.66207    
     82000  -72259.286     -3133.4592     -73757.43      -3198.4249      251.42384      251.42384      40553.718      40553.718     -208.25049     -211.00981    
Loop time of 142.968 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.604 ns/day, 39.713 hours/ns, 6.995 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    | 127.81     | 127.81     | 127.81     |   0.0 | 89.40
Neigh   | 1.0578     | 1.0578     | 1.0578     |   0.0 |  0.74
Comm    | 0.033385   | 0.033385   | 0.033385   |   0.0 |  0.02
Output  | 6.1726e-05 | 6.1726e-05 | 6.1726e-05 |   0.0 |  0.00
Modify  | 14.056     | 14.056     | 14.056     |   0.0 |  9.83
Other   |            | 0.0108     |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7727 ave        7727 max        7727 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         459446 ave      459446 max      459446 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 459446
Ave neighs/atom = 229.723
Neighbor list builds = 18
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.927151082234, Press = -0.265884194479311
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   
     82000  -72259.286     -3133.4592     -73757.43      -3198.4249      251.42384      251.42384      40553.718      40553.718     -208.25049     -211.00981    
     83000  -72263.374     -3133.6365     -73794.637     -3200.0383      256.98185      256.98185      40513.062      40513.062      100.88261      102.21931    
Loop time of 142.689 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.606 ns/day, 39.636 hours/ns, 7.008 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    | 127.59     | 127.59     | 127.59     |   0.0 | 89.42
Neigh   | 0.99667    | 0.99667    | 0.99667    |   0.0 |  0.70
Comm    | 0.033433   | 0.033433   | 0.033433   |   0.0 |  0.02
Output  | 5.9051e-05 | 5.9051e-05 | 5.9051e-05 |   0.0 |  0.00
Modify  | 14.057     | 14.057     | 14.057     |   0.0 |  9.85
Other   |            | 0.01084    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7747 ave        7747 max        7747 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         459468 ave      459468 max      459468 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 459468
Ave neighs/atom = 229.734
Neighbor list builds = 17
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.938926893718, Press = -0.137122679740315
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   
     83000  -72263.374     -3133.6365     -73794.637     -3200.0383      256.98185      256.98185      40513.062      40513.062      100.88261      102.21931    
     84000  -72261.563     -3133.5579     -73798.604     -3200.2103      257.95169      257.95169      40410.779      40410.779      520.29871      527.19267    
Loop time of 142.69 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.606 ns/day, 39.636 hours/ns, 7.008 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    | 127.52     | 127.52     | 127.52     |   0.0 | 89.37
Neigh   | 1.0588     | 1.0588     | 1.0588     |   0.0 |  0.74
Comm    | 0.033377   | 0.033377   | 0.033377   |   0.0 |  0.02
Output  | 5.4302e-05 | 5.4302e-05 | 5.4302e-05 |   0.0 |  0.00
Modify  | 14.068     | 14.068     | 14.068     |   0.0 |  9.86
Other   |            | 0.01081    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7841 ave        7841 max        7841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         460256 ave      460256 max      460256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 460256
Ave neighs/atom = 230.128
Neighbor list builds = 18
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
40522.2185254012

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0