# 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 5.576890356838703*${_u_distance}
variable latticeconst_converted equal 5.576890356838703*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  5.5768903568387
Lattice spacing in x,y,z = 5.5768904 5.5768904 5.5768904
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (55.768904 55.768904 55.768904)
  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 (55.768904 55.768904 55.768904)
  create_atoms CPU = 0.000 seconds

variable mass_converted equal 22.98977*${_u_mass}
variable mass_converted equal 22.98977*1

kim_interactions Na

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

kim interactions Na
#=== BEGIN kim interactions ==================================
variable kim_update equal 0
variable kim_periodic equal 1
pair_style reaxff NULL mincap 200 safezone 2
pair_coeff * * /tmp/kim-shared-library-parameter-file-directory-XXXXXXDtvqmb/ReaxFF_HOSiCeNaCl.txt Na
WARNING: Van der Waals parameters for element SI 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)
WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:296)
fix reaxqeq all qeq/reaxff 1 0.0 10.0 1.0e-6 reaxff
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 22.98977

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 173450.804563749    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 173450.804563749/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 173450.804563749/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 173450.804563749/(1*1*${_u_distance})
variable      V0_metal equal 173450.804563749/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 173450.804563749*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 173450.804563749 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 100               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 100               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 100               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 100               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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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_282799919035_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 = 10 10 10
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair reaxff, perpetual
      attributes: half, newton off, ghost
      pair build: half/bin/newtoff/ghost
      stencil: full/ghost/bin/3d
      bin: standard
  (2) fix qeq/reaxff, perpetual, copy from (1)
      attributes: half, newton off
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 147.6 | 147.6 | 147.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0   241.92939      10.491051     -1504.8457     -65.256286      293.15         293.15         173450.8       173450.8       460.35569      466.45541    
      1000   1372.9708      59.53765      -374.81752     -16.253626      293.32005      293.32005      263054.55      263054.55      677.42243      686.39827    
Loop time of 12.7174 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.794 ns/day, 3.533 hours/ns, 78.633 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.9358     | 9.9358     | 9.9358     |   0.0 | 78.13
Neigh   | 0.24079    | 0.24079    | 0.24079    |   0.0 |  1.89
Comm    | 0.015107   | 0.015107   | 0.015107   |   0.0 |  0.12
Output  | 0.00016128 | 0.00016128 | 0.00016128 |   0.0 |  0.00
Modify  | 2.5202     | 2.5202     | 2.5202     |   0.0 | 19.82
Other   |            | 0.005245   |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3210 ave        3210 max        3210 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:          65608 ave       65608 max       65608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 65608
Ave neighs/atom = 32.804
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 147.3 | 147.3 | 147.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000   1372.9708      59.53765      -374.81752     -16.253626      293.32005      293.32005      263054.55      263054.55      677.42243      686.39827    
      2000   1446.7653      62.737683     -295.91778     -12.832209      292.46327      292.46327      367887.07      367887.07      358.95004      363.70613    
Loop time of 8.53337 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.125 ns/day, 2.370 hours/ns, 117.187 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.5813     | 6.5813     | 6.5813     |   0.0 | 77.12
Neigh   | 0.18838    | 0.18838    | 0.18838    |   0.0 |  2.21
Comm    | 0.012968   | 0.012968   | 0.012968   |   0.0 |  0.15
Output  | 0.00010324 | 0.00010324 | 0.00010324 |   0.0 |  0.00
Modify  | 1.7457     | 1.7457     | 1.7457     |   0.0 | 20.46
Other   |            | 0.004908   |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2803 ave        2803 max        2803 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:          46009 ave       46009 max       46009 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 46009
Ave neighs/atom = 23.0045
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.9 | 146.9 | 146.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000   1446.7653      62.737683     -295.91778     -12.832209      292.46327      292.46327      367887.07      367887.07      358.95004      363.70613    
      3000   1504.0837      65.223243     -216.41533     -9.3846567      288.74026      288.74026      487278.31      487278.31      230.99007      234.05069    
Loop time of 6.22481 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.880 ns/day, 1.729 hours/ns, 160.647 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    | 4.7696     | 4.7696     | 4.7696     |   0.0 | 76.62
Neigh   | 0.15218    | 0.15218    | 0.15218    |   0.0 |  2.44
Comm    | 0.011413   | 0.011413   | 0.011413   |   0.0 |  0.18
Output  | 6.9802e-05 | 6.9802e-05 | 6.9802e-05 |   0.0 |  0.00
Modify  | 1.2868     | 1.2868     | 1.2868     |   0.0 | 20.67
Other   |            | 0.004658   |            |       |  0.07

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2436 ave        2436 max        2436 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:          34107 ave       34107 max       34107 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 34107
Ave neighs/atom = 17.0535
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.6 | 146.6 | 146.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000   1504.0837      65.223243     -216.41533     -9.3846567      288.74026      288.74026      487278.31      487278.31      230.99007      234.05069    
      4000   1530.4712      66.367512     -190.09489     -8.2432947      288.75151      288.75151      629829.43      629829.43      157.79223      159.88297    
Loop time of 4.8464 on 1 procs for 1000 steps with 2000 atoms

Performance: 17.828 ns/day, 1.346 hours/ns, 206.339 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.6805     | 3.6805     | 3.6805     |   0.0 | 75.94
Neigh   | 0.13957    | 0.13957    | 0.13957    |   0.0 |  2.88
Comm    | 0.010302   | 0.010302   | 0.010302   |   0.0 |  0.21
Output  | 7.3559e-05 | 7.3559e-05 | 7.3559e-05 |   0.0 |  0.00
Modify  | 1.0116     | 1.0116     | 1.0116     |   0.0 | 20.87
Other   |            | 0.004407   |            |       |  0.09

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2191 ave        2191 max        2191 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:          26004 ave       26004 max       26004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 26004
Ave neighs/atom = 13.002
Neighbor list builds = 24
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 146.4 | 146.4 | 146.4 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000   1530.4712      66.367512     -190.09489     -8.2432947      288.75151      288.75151      629829.43      629829.43      157.79223      159.88297    
      5000   1615.3094      70.046444     -137.32351     -5.9549111      294.13308      294.13308      799592.69      799592.69      122.02789      123.64476    
Loop time of 3.88229 on 1 procs for 1000 steps with 2000 atoms

Performance: 22.255 ns/day, 1.078 hours/ns, 257.580 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    | 2.9252     | 2.9252     | 2.9252     |   0.0 | 75.35
Neigh   | 0.11208    | 0.11208    | 0.11208    |   0.0 |  2.89
Comm    | 0.0094587  | 0.0094587  | 0.0094587  |   0.0 |  0.24
Output  | 2.2443e-05 | 2.2443e-05 | 2.2443e-05 |   0.0 |  0.00
Modify  | 0.83111    | 0.83111    | 0.83111    |   0.0 | 21.41
Other   |            | 0.004418   |            |       |  0.11

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2002 ave        2002 max        2002 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:          20357 ave       20357 max       20357 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 20357
Ave neighs/atom = 10.1785
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 294.957092515182, Press = 123.40691817402
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.3 | 146.3 | 146.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000   1615.3094      70.046444     -137.32351     -5.9549111      294.13308      294.13308      799592.69      799592.69      122.02789      123.64476    
      6000   1622.5017      70.358333     -116.13239     -5.0359771      291.78375      291.78375      1008529.5      1008529.5      89.649008      90.836857    
Loop time of 3.19572 on 1 procs for 1000 steps with 2000 atoms

Performance: 27.036 ns/day, 0.888 hours/ns, 312.918 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    | 2.3866     | 2.3866     | 2.3866     |   0.0 | 74.68
Neigh   | 0.097704   | 0.097704   | 0.097704   |   0.0 |  3.06
Comm    | 0.0088259  | 0.0088259  | 0.0088259  |   0.0 |  0.28
Output  | 2.2743e-05 | 2.2743e-05 | 2.2743e-05 |   0.0 |  0.00
Modify  | 0.69816    | 0.69816    | 0.69816    |   0.0 | 21.85
Other   |            | 0.004396   |            |       |  0.14

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           1860 ave        1860 max        1860 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:          15929 ave       15929 max       15929 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 15929
Ave neighs/atom = 7.9645
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.253884475304, Press = 107.326442492664
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.2 | 146.2 | 146.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000   1622.5017      70.358333     -116.13239     -5.0359771      291.78375      291.78375      1008529.5      1008529.5      89.649008      90.836857    
      7000   1649.1668      71.514642     -97.633775     -4.2338012      293.15428      293.15428      1261192.2      1261192.2      69.171125      70.087643    
Loop time of 2.67502 on 1 procs for 1000 steps with 2000 atoms

Performance: 32.299 ns/day, 0.743 hours/ns, 373.829 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    | 1.9814     | 1.9814     | 1.9814     |   0.0 | 74.07
Neigh   | 0.083398   | 0.083398   | 0.083398   |   0.0 |  3.12
Comm    | 0.0083401  | 0.0083401  | 0.0083401  |   0.0 |  0.31
Output  | 4.3371e-05 | 4.3371e-05 | 4.3371e-05 |   0.0 |  0.00
Modify  | 0.59744    | 0.59744    | 0.59744    |   0.0 | 22.33
Other   |            | 0.004367   |            |       |  0.16

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           1695 ave        1695 max        1695 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:          12763 ave       12763 max       12763 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 12763
Ave neighs/atom = 6.3815
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.246297990831, Press = 94.3214205768647
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.1 | 146.1 | 146.1 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000   1649.1668      71.514642     -97.633775     -4.2338012      293.15428      293.15428      1261192.2      1261192.2      69.171125      70.087643    
      8000   1690.7686      73.318664     -81.982446     -3.5550953      297.50937      297.50937      1572008.8      1572008.8      55.206175      55.937657    
Loop time of 2.28875 on 1 procs for 1000 steps with 2000 atoms

Performance: 37.750 ns/day, 0.636 hours/ns, 436.920 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    | 1.6757     | 1.6757     | 1.6757     |   0.0 | 73.21
Neigh   | 0.076839   | 0.076839   | 0.076839   |   0.0 |  3.36
Comm    | 0.0080261  | 0.0080261  | 0.0080261  |   0.0 |  0.35
Output  | 4.0988e-05 | 4.0988e-05 | 4.0988e-05 |   0.0 |  0.00
Modify  | 0.52386    | 0.52386    | 0.52386    |   0.0 | 22.89
Other   |            | 0.004332   |            |       |  0.19

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           1540 ave        1540 max        1540 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:          10082 ave       10082 max       10082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 10082
Ave neighs/atom = 5.041
Neighbor list builds = 24
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.066812698036, Press = 84.2520021399533
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.1 | 146.1 | 146.1 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000   1690.7686      73.318664     -81.982446     -3.5550953      297.50937      297.50937      1572008.8      1572008.8      55.206175      55.937657    
      9000   1637.2402      70.997453     -59.868391     -2.5961391      284.81478      284.81478      1949968.4      1949968.4      42.461562      43.024178    
Loop time of 1.92631 on 1 procs for 1000 steps with 2000 atoms

Performance: 44.853 ns/day, 0.535 hours/ns, 519.128 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    | 1.3942     | 1.3942     | 1.3942     |   0.0 | 72.38
Neigh   | 0.065502   | 0.065502   | 0.065502   |   0.0 |  3.40
Comm    | 0.0072614  | 0.0072614  | 0.0072614  |   0.0 |  0.38
Output  | 2.4527e-05 | 2.4527e-05 | 2.4527e-05 |   0.0 |  0.00
Modify  | 0.45522    | 0.45522    | 0.45522    |   0.0 | 23.63
Other   |            | 0.004112   |            |       |  0.21

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           1435 ave        1435 max        1435 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:           8129 ave        8129 max        8129 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 8129
Ave neighs/atom = 4.0645
Neighbor list builds = 24
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.86214429022, Press = 75.7700707735122
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.1 | 146.1 | 146.1 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000   1637.2402      70.997453     -59.868392     -2.5961391      284.81478      284.81478      1949968.4      1949968.4      42.461562      43.024178    
     10000   1702.5004      73.827404     -45.213033     -1.9606227      293.30747      293.30747      2412033.3      2412033.3      35.312811      35.780706    
Loop time of 1.64911 on 1 procs for 1000 steps with 2000 atoms

Performance: 52.392 ns/day, 0.458 hours/ns, 606.387 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    | 1.1813     | 1.1813     | 1.1813     |   0.0 | 71.63
Neigh   | 0.055997   | 0.055997   | 0.055997   |   0.0 |  3.40
Comm    | 0.0067826  | 0.0067826  | 0.0067826  |   0.0 |  0.41
Output  | 2.2703e-05 | 2.2703e-05 | 2.2703e-05 |   0.0 |  0.00
Modify  | 0.40098    | 0.40098    | 0.40098    |   0.0 | 24.32
Other   |            | 0.004064   |            |       |  0.25

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           1315 ave        1315 max        1315 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:           6538 ave        6538 max        6538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6538
Ave neighs/atom = 3.269
Neighbor list builds = 24
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.849672074678, Press = 68.6529113985538
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.1 | 146.1 | 146.1 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000   1702.5004      73.827404     -45.213033     -1.9606227      293.30747      293.30747      2412033.3      2412033.3      35.312811      35.780706    
     11000   1702.1286      73.811281     -43.386812     -1.8814302      292.93859      292.93859      2977414.5      2977414.5      27.906492      28.276253    
Loop time of 1.4447 on 1 procs for 1000 steps with 2000 atoms

Performance: 59.805 ns/day, 0.401 hours/ns, 692.183 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    | 1.0227     | 1.0227     | 1.0227     |   0.0 | 70.79
Neigh   | 0.051325   | 0.051325   | 0.051325   |   0.0 |  3.55
Comm    | 0.0062516  | 0.0062516  | 0.0062516  |   0.0 |  0.43
Output  | 2.657e-05  | 2.657e-05  | 2.657e-05  |   0.0 |  0.00
Modify  | 0.36039    | 0.36039    | 0.36039    |   0.0 | 24.95
Other   |            | 0.004016   |            |       |  0.28

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           1185 ave        1185 max        1185 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:           5228 ave        5228 max        5228 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 5228
Ave neighs/atom = 2.614
Neighbor list builds = 25
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.669765140189, Press = 62.5768014396481
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.1 | 146.1 | 146.1 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000   1702.1286      73.811281     -43.386813     -1.8814303      292.93859      292.93859      2977414.5      2977414.5      27.906492      28.276253    
     12000   1743.864       75.621098     -36.228979     -1.5710372      298.74152      298.74152      3665033        3665033        22.429767      22.726961    
Loop time of 1.26641 on 1 procs for 1000 steps with 2000 atoms

Performance: 68.224 ns/day, 0.352 hours/ns, 789.631 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.88472    | 0.88472    | 0.88472    |   0.0 | 69.86
Neigh   | 0.045188   | 0.045188   | 0.045188   |   0.0 |  3.57
Comm    | 0.0057438  | 0.0057438  | 0.0057438  |   0.0 |  0.45
Output  | 4.4143e-05 | 4.4143e-05 | 4.4143e-05 |   0.0 |  0.00
Modify  | 0.32671    | 0.32671    | 0.32671    |   0.0 | 25.80
Other   |            | 0.004009   |            |       |  0.32

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           1078 ave        1078 max        1078 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:           4249 ave        4249 max        4249 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4249
Ave neighs/atom = 2.1245
Neighbor list builds = 25
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.848577507903, Press = 57.3284738151389
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.1 | 146.1 | 146.1 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000   1743.864       75.621098     -36.22898      -1.5710372      298.74152      298.74152      3665033        3665033        22.429767      22.726961    
     13000   1751.2069      75.939516     -28.14438      -1.2204558      298.61704      298.61704      4506501.3      4506501.3      18.325552      18.568365    
Loop time of 1.13254 on 1 procs for 1000 steps with 2000 atoms

Performance: 76.288 ns/day, 0.315 hours/ns, 882.968 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.78257    | 0.78257    | 0.78257    |   0.0 | 69.10
Neigh   | 0.040282   | 0.040282   | 0.040282   |   0.0 |  3.56
Comm    | 0.0053685  | 0.0053685  | 0.0053685  |   0.0 |  0.47
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.3003     | 0.3003     | 0.3003     |   0.0 | 26.52
Other   |            | 0.003981   |            |       |  0.35

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            992 ave         992 max         992 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:           3434 ave        3434 max        3434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3434
Ave neighs/atom = 1.717
Neighbor list builds = 25
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.829977143071, Press = 52.7786082651667
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.2 | 146.2 | 146.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000   1751.2069      75.939516     -28.14438      -1.2204558      298.61704      298.61704      4506501.3      4506501.3      18.325552      18.568365    
     14000   1708.1545      74.072588     -24.347153     -1.0557925      290.75457      290.75457      5527319.2      5527319.2      14.528623      14.721127    
Loop time of 1.01304 on 1 procs for 1000 steps with 2000 atoms

Performance: 85.288 ns/day, 0.281 hours/ns, 987.127 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    | 0.69017    | 0.69017    | 0.69017    |   0.0 | 68.13
Neigh   | 0.038454   | 0.038454   | 0.038454   |   0.0 |  3.80
Comm    | 0.004959   | 0.004959   | 0.004959   |   0.0 |  0.49
Output  | 2.2612e-05 | 2.2612e-05 | 2.2612e-05 |   0.0 |  0.00
Modify  | 0.27556    | 0.27556    | 0.27556    |   0.0 | 27.20
Other   |            | 0.003885   |            |       |  0.38

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            910 ave         910 max         910 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:           2759 ave        2759 max        2759 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2759
Ave neighs/atom = 1.3795
Neighbor list builds = 27
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.807860276286, Press = 48.7859726145358
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.2 | 146.2 | 146.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000   1708.1545      74.072588     -24.347153     -1.0557925      290.75457      290.75457      5527319.2      5527319.2      14.528623      14.721127    
     15000   1732.6941      75.136725     -19.796581     -0.85846098     294.1092       294.1092       6784427.6      6784427.6      11.90299       12.060704    
Loop time of 0.922557 on 1 procs for 1000 steps with 2000 atoms

Performance: 93.653 ns/day, 0.256 hours/ns, 1083.943 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    | 0.61841    | 0.61841    | 0.61841    |   0.0 | 67.03
Neigh   | 0.03788    | 0.03788    | 0.03788    |   0.0 |  4.11
Comm    | 0.0048416  | 0.0048416  | 0.0048416  |   0.0 |  0.52
Output  | 2.2182e-05 | 2.2182e-05 | 2.2182e-05 |   0.0 |  0.00
Modify  | 0.25762    | 0.25762    | 0.25762    |   0.0 | 27.92
Other   |            | 0.00379    |            |       |  0.41

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            873 ave         873 max         873 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:           2220 ave        2220 max        2220 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2220
Ave neighs/atom = 1.11
Neighbor list builds = 29
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.944823189783, Press = 45.2987797291969
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.2 | 146.2 | 146.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000   1732.6941      75.136725     -19.796581     -0.85846098     294.1092       294.1092       6784427.6      6784427.6      11.90299       12.060704    
     16000   1698.7285      73.66384      -10.86658      -0.4712195      286.91032      286.91032      8293739.3      8293739.3      9.7533392      9.8825709    
Loop time of 0.856684 on 1 procs for 1000 steps with 2000 atoms

Performance: 100.854 ns/day, 0.238 hours/ns, 1167.292 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    | 0.56889    | 0.56889    | 0.56889    |   0.0 | 66.41
Neigh   | 0.034624   | 0.034624   | 0.034624   |   0.0 |  4.04
Comm    | 0.0046597  | 0.0046597  | 0.0046597  |   0.0 |  0.54
Output  | 2.1821e-05 | 2.1821e-05 | 2.1821e-05 |   0.0 |  0.00
Modify  | 0.24476    | 0.24476    | 0.24476    |   0.0 | 28.57
Other   |            | 0.003732   |            |       |  0.44

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            820 ave         820 max         820 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:           1844 ave        1844 max        1844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1844
Ave neighs/atom = 0.922
Neighbor list builds = 31
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.632467822867, Press = 42.1902490448077
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.2 | 146.2 | 146.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000   1698.7285      73.66384      -10.86658      -0.4712195      286.91032      286.91032      8293739.3      8293739.3      9.7533392      9.8825709    
     17000   1757.2564      76.201847     -14.64893      -0.63523774     297.36744      297.36744      10156102       10156102       7.9978933      8.1038653    
Loop time of 0.796445 on 1 procs for 1000 steps with 2000 atoms

Performance: 108.482 ns/day, 0.221 hours/ns, 1255.579 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    | 0.52133    | 0.52133    | 0.52133    |   0.0 | 65.46
Neigh   | 0.035594   | 0.035594   | 0.035594   |   0.0 |  4.47
Comm    | 0.0045539  | 0.0045539  | 0.0045539  |   0.0 |  0.57
Output  | 2.2483e-05 | 2.2483e-05 | 2.2483e-05 |   0.0 |  0.00
Modify  | 0.23127    | 0.23127    | 0.23127    |   0.0 | 29.04
Other   |            | 0.003679   |            |       |  0.46

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            778 ave         778 max         778 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:           1503 ave        1503 max        1503 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1503
Ave neighs/atom = 0.7515
Neighbor list builds = 33
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.719788195049, Press = 39.4449613733873
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.3 | 146.3 | 146.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000   1757.2564      76.201847     -14.64893      -0.63523774     297.36744      297.36744      10156102       10156102       7.9978933      8.1038653    
     18000   1713.3432      74.297594     -9.4263777     -0.40876642     289.12131      289.12131      12414670       12414670       6.4134255      6.4984034    
Loop time of 0.738212 on 1 procs for 1000 steps with 2000 atoms

Performance: 117.040 ns/day, 0.205 hours/ns, 1354.624 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    | 0.47892    | 0.47892    | 0.47892    |   0.0 | 64.88
Neigh   | 0.033131   | 0.033131   | 0.033131   |   0.0 |  4.49
Comm    | 0.0042904  | 0.0042904  | 0.0042904  |   0.0 |  0.58
Output  | 2.164e-05  | 2.164e-05  | 2.164e-05  |   0.0 |  0.00
Modify  | 0.21825    | 0.21825    | 0.21825    |   0.0 | 29.56
Other   |            | 0.003597   |            |       |  0.49

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            713 ave         713 max         713 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:           1232 ave        1232 max        1232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1232
Ave neighs/atom = 0.616
Neighbor list builds = 34
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.671916637311, Press = 36.9882228954544
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.3 | 146.3 | 146.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000   1713.3432      74.297594     -9.4263777     -0.40876642     289.12131      289.12131      12414670       12414670       6.4134255      6.4984034    
     19000   1735.1165      75.241771     -7.0450061     -0.30550038     292.37572      292.37572      15162019       15162019       5.2994163      5.3696336    
Loop time of 0.688782 on 1 procs for 1000 steps with 2000 atoms

Performance: 125.439 ns/day, 0.191 hours/ns, 1451.838 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    | 0.4398     | 0.4398     | 0.4398     |   0.0 | 63.85
Neigh   | 0.03312    | 0.03312    | 0.03312    |   0.0 |  4.81
Comm    | 0.0041902  | 0.0041902  | 0.0041902  |   0.0 |  0.61
Output  | 2.7912e-05 | 2.7912e-05 | 2.7912e-05 |   0.0 |  0.00
Modify  | 0.20808    | 0.20808    | 0.20808    |   0.0 | 30.21
Other   |            | 0.003566   |            |       |  0.52

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            664 ave         664 max         664 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:           1027 ave        1027 max        1027 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1027
Ave neighs/atom = 0.5135
Neighbor list builds = 36
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.695727174713, Press = 34.7860577260376
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.4 | 146.4 | 146.4 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000   1735.1165      75.241771     -7.0450061     -0.30550038     292.37572      292.37572      15162019       15162019       5.2994163      5.3696336    
     20000   1743.8954      75.622462     -9.1637096     -0.39737606     294.20461      294.20461      18497084       18497084       4.3313519      4.3887423    
Loop time of 0.646359 on 1 procs for 1000 steps with 2000 atoms

Performance: 133.672 ns/day, 0.180 hours/ns, 1547.128 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    | 0.40767    | 0.40767    | 0.40767    |   0.0 | 63.07
Neigh   | 0.032956   | 0.032956   | 0.032956   |   0.0 |  5.10
Comm    | 0.0039414  | 0.0039414  | 0.0039414  |   0.0 |  0.61
Output  | 2.134e-05  | 2.134e-05  | 2.134e-05  |   0.0 |  0.00
Modify  | 0.1983     | 0.1983     | 0.1983     |   0.0 | 30.68
Other   |            | 0.003472   |            |       |  0.54

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            609 ave         609 max         609 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:            803 ave         803 max         803 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 803
Ave neighs/atom = 0.4015
Neighbor list builds = 38
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.635780806203, Press = 32.8025406789211
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.5 | 146.5 | 146.5 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000   1743.8954      75.622462     -9.1637098     -0.39737607     294.20461      294.20461      18497084       18497084       4.3313519      4.3887423    
     21000   1776.3128      77.028212     -1.8755801     -0.08133285     298.42188      298.42188      22566876       22566876       3.6361848      3.6843643    
Loop time of 0.61297 on 1 procs for 1000 steps with 2000 atoms

Performance: 140.953 ns/day, 0.170 hours/ns, 1631.401 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    | 0.38291    | 0.38291    | 0.38291    |   0.0 | 62.47
Neigh   | 0.031177   | 0.031177   | 0.031177   |   0.0 |  5.09
Comm    | 0.0037418  | 0.0037418  | 0.0037418  |   0.0 |  0.61
Output  | 2.1461e-05 | 2.1461e-05 | 2.1461e-05 |   0.0 |  0.00
Modify  | 0.19162    | 0.19162    | 0.19162    |   0.0 | 31.26
Other   |            | 0.003504   |            |       |  0.57

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            575 ave         575 max         575 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:            701 ave         701 max         701 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701
Ave neighs/atom = 0.3505
Neighbor list builds = 37
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.683791511724, Press = 31.0126156206867
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.6 | 146.6 | 146.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000   1776.3128      77.028212     -1.8755801     -0.08133285     298.42188      298.42188      22566876       22566876       3.6361848      3.6843643    
     22000   1667.9107      72.327452     -3.642229      -0.157942       280.52594      280.52594      27500422       27500422       2.8018216      2.8389458    
Loop time of 0.589915 on 1 procs for 1000 steps with 2000 atoms

Performance: 146.462 ns/day, 0.164 hours/ns, 1695.160 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    | 0.36572    | 0.36572    | 0.36572    |   0.0 | 61.99
Neigh   | 0.030608   | 0.030608   | 0.030608   |   0.0 |  5.19
Comm    | 0.0035819  | 0.0035819  | 0.0035819  |   0.0 |  0.61
Output  | 2.1861e-05 | 2.1861e-05 | 2.1861e-05 |   0.0 |  0.00
Modify  | 0.18651    | 0.18651    | 0.18651    |   0.0 | 31.62
Other   |            | 0.003479   |            |       |  0.59

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            527 ave         527 max         527 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:            555 ave         555 max         555 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555
Ave neighs/atom = 0.2775
Neighbor list builds = 38
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.601386566195, Press = 29.3886488707368
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.7 | 146.7 | 146.7 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000   1667.9107      72.327452     -3.642229      -0.157942       280.52594      280.52594      27500422       27500422       2.8018216      2.8389458    
     23000   1740.8483      75.490327     -3.7291672     -0.161712       292.78119      292.78119      33489580       33489580       2.3831156      2.4146919    
Loop time of 0.574504 on 1 procs for 1000 steps with 2000 atoms

Performance: 150.391 ns/day, 0.160 hours/ns, 1740.631 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.35229    | 0.35229    | 0.35229    |   0.0 | 61.32
Neigh   | 0.031921   | 0.031921   | 0.031921   |   0.0 |  5.56
Comm    | 0.0034877  | 0.0034877  | 0.0034877  |   0.0 |  0.61
Output  | 2.127e-05  | 2.127e-05  | 2.127e-05  |   0.0 |  0.00
Modify  | 0.18334    | 0.18334    | 0.18334    |   0.0 | 31.91
Other   |            | 0.003446   |            |       |  0.60

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            507 ave         507 max         507 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:            440 ave         440 max         440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 440
Ave neighs/atom = 0.22
Neighbor list builds = 40
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.597422034889, Press = 27.9123901165852
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 146.8 | 146.8 | 146.8 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000   1740.8483      75.490327     -3.7291672     -0.161712       292.78119      292.78119      33489580       33489580       2.3831156      2.4146919    
     24000   1705.7137      73.966747     -2.4366798     -0.10566444     286.66786      286.66786      40778326       40778326       1.9239418      1.9494341    
Loop time of 0.550361 on 1 procs for 1000 steps with 2000 atoms

Performance: 156.988 ns/day, 0.153 hours/ns, 1816.988 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.33391    | 0.33391    | 0.33391    |   0.0 | 60.67
Neigh   | 0.032864   | 0.032864   | 0.032864   |   0.0 |  5.97
Comm    | 0.0033454  | 0.0033454  | 0.0033454  |   0.0 |  0.61
Output  | 2.1641e-05 | 2.1641e-05 | 2.1641e-05 |   0.0 |  0.00
Modify  | 0.17687    | 0.17687    | 0.17687    |   0.0 | 32.14
Other   |            | 0.003355   |            |       |  0.61

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            457 ave         457 max         457 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:            352 ave         352 max         352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 352
Ave neighs/atom = 0.176
Neighbor list builds = 42
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.643855226633, Press = 26.5657562451413
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 147 | 147 | 147 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000   1705.7137      73.966747     -2.4366798     -0.10566444     286.66786      286.66786      40778326       40778326       1.9239418      1.9494341    
     25000   1744.6497      75.65517      -3.8075881     -0.16511264     293.43231      293.43231      49665808       49665808       1.6113074      1.6326572    
Loop time of 0.546581 on 1 procs for 1000 steps with 2000 atoms

Performance: 158.074 ns/day, 0.152 hours/ns, 1829.556 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    | 0.32885    | 0.32885    | 0.32885    |   0.0 | 60.17
Neigh   | 0.034513   | 0.034513   | 0.034513   |   0.0 |  6.31
Comm    | 0.0032241  | 0.0032241  | 0.0032241  |   0.0 |  0.59
Output  | 2.114e-05  | 2.114e-05  | 2.114e-05  |   0.0 |  0.00
Modify  | 0.17664    | 0.17664    | 0.17664    |   0.0 | 32.32
Other   |            | 0.003329   |            |       |  0.61

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            420 ave         420 max         420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:            318 ave         318 max         318 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 318
Ave neighs/atom = 0.159
Neighbor list builds = 45
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.67384805451, Press = 25.334253092698
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 147.2 | 147.2 | 147.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000   1744.6497      75.65517      -3.8075883     -0.16511265     293.43231      293.43231      49665808       49665808       1.6113074      1.6326572    
     26000   1745.1433      75.676573     -1.731133      -0.075069032    293.16666      293.16666      60411337       60411337       1.3265871      1.3441644    
Loop time of 0.537513 on 1 procs for 1000 steps with 2000 atoms

Performance: 160.740 ns/day, 0.149 hours/ns, 1860.421 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    | 0.31964    | 0.31964    | 0.31964    |   0.0 | 59.47
Neigh   | 0.037558   | 0.037558   | 0.037558   |   0.0 |  6.99
Comm    | 0.0031131  | 0.0031131  | 0.0031131  |   0.0 |  0.58
Output  | 2.2061e-05 | 2.2061e-05 | 2.2061e-05 |   0.0 |  0.00
Modify  | 0.17395    | 0.17395    | 0.17395    |   0.0 | 32.36
Other   |            | 0.003229   |            |       |  0.60

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            379 ave         379 max         379 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:            251 ave         251 max         251 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 251
Ave neighs/atom = 0.1255
Neighbor list builds = 48
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.638026821975, Press = 24.2035987030837
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 147.4 | 147.4 | 147.4 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000   1745.1433      75.676573     -1.7311332     -0.075069038    293.16666      293.16666      60411337       60411337       1.3265871      1.3441644    
     27000   1768.6569      76.696222     -1.181773      -0.051246528    297.02061      297.02061      73468614       73468614       1.1056247      1.1202743    
Loop time of 0.525248 on 1 procs for 1000 steps with 2000 atoms

Performance: 164.494 ns/day, 0.146 hours/ns, 1903.862 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    | 0.30843    | 0.30843    | 0.30843    |   0.0 | 58.72
Neigh   | 0.039645   | 0.039645   | 0.039645   |   0.0 |  7.55
Comm    | 0.0029894  | 0.0029894  | 0.0029894  |   0.0 |  0.57
Output  | 2.677e-05  | 2.677e-05  | 2.677e-05  |   0.0 |  0.01
Modify  | 0.17098    | 0.17098    | 0.17098    |   0.0 | 32.55
Other   |            | 0.003178   |            |       |  0.61

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            352 ave         352 max         352 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:            193 ave         193 max         193 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 193
Ave neighs/atom = 0.0965
Neighbor list builds = 50
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.63669949203, Press = 23.1634848332799
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 147.6 | 147.6 | 147.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000   1768.6569      76.696222     -1.181773      -0.051246526    297.02061      297.02061      73468614       73468614       1.1056247      1.1202743    
     28000   1733.4975      75.171566      0.63458192     0.027518076    290.81521      290.81521      89317710       89317710       0.89233878     0.90416227   
Loop time of 0.514454 on 1 procs for 1000 steps with 2000 atoms

Performance: 167.945 ns/day, 0.143 hours/ns, 1943.810 timesteps/s
99.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.29981    | 0.29981    | 0.29981    |   0.0 | 58.28
Neigh   | 0.040841   | 0.040841   | 0.040841   |   0.0 |  7.94
Comm    | 0.0028938  | 0.0028938  | 0.0028938  |   0.0 |  0.56
Output  | 2.2142e-05 | 2.2142e-05 | 2.2142e-05 |   0.0 |  0.00
Modify  | 0.16772    | 0.16772    | 0.16772    |   0.0 | 32.60
Other   |            | 0.003165   |            |       |  0.62

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            331 ave         331 max         331 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:            137 ave         137 max         137 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137
Ave neighs/atom = 0.0685
Neighbor list builds = 50
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.651374177809, Press = 22.2040894526653
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 148 | 148 | 148 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     28000   1733.4975      75.171566      0.63458177     0.02751807     290.81521      290.81521      89317710       89317710       0.89233878     0.90416227   
     29000   1774.9404      76.968699     -0.24943071    -0.010816339    297.91866      297.91866      1.0852474e+08  1.0852474e+08  0.74961826     0.7595507    
Loop time of 0.512285 on 1 procs for 1000 steps with 2000 atoms

Performance: 168.656 ns/day, 0.142 hours/ns, 1952.040 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.29575    | 0.29575    | 0.29575    |   0.0 | 57.73
Neigh   | 0.044725   | 0.044725   | 0.044725   |   0.0 |  8.73
Comm    | 0.0028741  | 0.0028741  | 0.0028741  |   0.0 |  0.56
Output  | 2.2132e-05 | 2.2132e-05 | 2.2132e-05 |   0.0 |  0.00
Modify  | 0.16583    | 0.16583    | 0.16583    |   0.0 | 32.37
Other   |            | 0.003082   |            |       |  0.60

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            314 ave         314 max         314 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:            129 ave         129 max         129 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 129
Ave neighs/atom = 0.0645
Neighbor list builds = 53
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.662297350167, Press = 21.316928031182
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 148.4 | 148.4 | 148.4 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     29000   1774.9404      76.968699     -0.2494307     -0.010816339    297.91866      297.91866      1.0852474e+08  1.0852474e+08  0.74961826     0.7595507    
     30000   1739.2878      75.422657     -0.98256615    -0.042608101    292.05835      292.05835      1.3183589e+08  1.3183589e+08  0.60348273     0.61147888   
Loop time of 0.513139 on 1 procs for 1000 steps with 2000 atoms

Performance: 168.375 ns/day, 0.143 hours/ns, 1948.790 timesteps/s
98.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.29245    | 0.29245    | 0.29245    |   0.0 | 56.99
Neigh   | 0.049683   | 0.049683   | 0.049683   |   0.0 |  9.68
Comm    | 0.002779   | 0.002779   | 0.002779   |   0.0 |  0.54
Output  | 2.1871e-05 | 2.1871e-05 | 2.1871e-05 |   0.0 |  0.00
Modify  | 0.16518    | 0.16518    | 0.16518    |   0.0 | 32.19
Other   |            | 0.003028   |            |       |  0.59

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            284 ave         284 max         284 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:             99 ave          99 max          99 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 99
Ave neighs/atom = 0.0495
Neighbor list builds = 57
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.678009767269, Press = 20.4946416309741
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 148.8 | 148.8 | 148.8 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     30000   1739.2878      75.422657     -0.98256639    -0.042608111    292.05835      292.05835      1.3183589e+08  1.3183589e+08  0.60348273     0.61147888   
     31000   1753.739       76.049322      0.1098585      0.0047639154   294.30028      294.30028      1.6011058e+08  1.6011058e+08  0.50192909     0.50857965   
Loop time of 0.514184 on 1 procs for 1000 steps with 2000 atoms

Performance: 168.033 ns/day, 0.143 hours/ns, 1944.830 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.28843    | 0.28843    | 0.28843    |   0.0 | 56.10
Neigh   | 0.054893   | 0.054893   | 0.054893   |   0.0 | 10.68
Comm    | 0.0027016  | 0.0027016  | 0.0027016  |   0.0 |  0.53
Output  | 2.3585e-05 | 2.3585e-05 | 2.3585e-05 |   0.0 |  0.00
Modify  | 0.16519    | 0.16519    | 0.16519    |   0.0 | 32.13
Other   |            | 0.002939   |            |       |  0.57

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            258 ave         258 max         258 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:             84 ave          84 max          84 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 84
Ave neighs/atom = 0.042
Neighbor list builds = 60
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.708784359069, Press = 19.7308219357731
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 149.4 | 149.4 | 149.4 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     31000   1753.739       76.049322      0.10985855     0.0047639176   294.30028      294.30028      1.6011058e+08  1.6011058e+08  0.50192909     0.50857965   
     32000   1727.6983      74.92009      -0.56882522    -0.024666596    290.04393      290.04393      1.9430865e+08  1.9430865e+08  0.4063032      0.41168672   
Loop time of 0.514955 on 1 procs for 1000 steps with 2000 atoms

Performance: 167.782 ns/day, 0.143 hours/ns, 1941.919 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.28572    | 0.28572    | 0.28572    |   0.0 | 55.48
Neigh   | 0.06036    | 0.06036    | 0.06036    |   0.0 | 11.72
Comm    | 0.0027109  | 0.0027109  | 0.0027109  |   0.0 |  0.53
Output  | 2.5919e-05 | 2.5919e-05 | 2.5919e-05 |   0.0 |  0.01
Modify  | 0.16327    | 0.16327    | 0.16327    |   0.0 | 31.71
Other   |            | 0.002872   |            |       |  0.56

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            252 ave         252 max         252 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:             68 ave          68 max          68 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 68
Ave neighs/atom = 0.034
Neighbor list builds = 64
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
jump SELF unstable
print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation."
ERROR: System volume 194308647.445704 A^3 has become larger than 173450804.563749 A^3. Aborting calculation.
Total wall time: 0:01:04