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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 2.8296494334936138*${_u_distance}
variable latticeconst_converted equal 2.8296494334936138*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.82964943349361
Lattice spacing in x,y,z = 2.8296494 2.8296494 2.8296494
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.296494 28.296494 28.296494)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.296494 28.296494 28.296494)
  create_atoms CPU = 0.002 seconds

variable mass_converted equal 55.845*${_u_mass}
variable mass_converted equal 55.845*1

kim_interactions Fe

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

kim interactions Fe
#=== BEGIN kim interactions ==================================
variable kim_update equal 0
variable kim_periodic equal 1
pair_style adp
pair_coeff * * /tmp/kim-shared-library-parameter-file-directory-XXXXXXE2T8AK/Fe_nmFe.2021.mod.adp.txt Fe
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 22656.7650870723    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 22656.7650870723/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 22656.7650870723/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 22656.7650870723/(1*1*${_u_distance})
variable      V0_metal equal 22656.7650870723/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 22656.7650870723*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 22656.7650870723 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 273.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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_906654900816_000#item-citation

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: 2000, page size: 100000
  master list distance cutoff = 8.1965966
  ghost atom cutoff = 8.1965966
  binsize = 4.0982983, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -8680.558    -8680.558   -8751.1375   -8751.1375       273.15       273.15    22656.765    22656.765    3327.3942    3327.3942 
    1000   -8606.8882   -8606.8882   -8675.5735   -8675.5735    265.81924    265.81924     22888.58     22888.58    -1285.665    -1285.665 
Loop time of 78.3574 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.103 ns/day, 21.766 hours/ns, 12.762 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.341     | 77.341     | 77.341     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21016    | 0.21016    | 0.21016    |   0.0 |  0.27
Output  | 0.00033929 | 0.00033929 | 0.00033929 |   0.0 |  0.00
Modify  | 0.69718    | 0.69718    | 0.69718    |   0.0 |  0.89
Other   |            | 0.1088     |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180000.0 ave      180000 max      180000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180000
Ave neighs/atom = 90.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8606.8882   -8606.8882   -8675.5735   -8675.5735    265.81924    265.81924     22888.58     22888.58    -1285.665    -1285.665 
    2000   -8606.5405   -8606.5405   -8681.9405   -8681.9405    291.80576    291.80576    22879.049    22879.049   -1300.7923   -1300.7923 
Loop time of 80.49 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.073 ns/day, 22.358 hours/ns, 12.424 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.446     | 79.446     | 79.446     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21674    | 0.21674    | 0.21674    |   0.0 |  0.27
Output  | 0.00018644 | 0.00018644 | 0.00018644 |   0.0 |  0.00
Modify  | 0.72337    | 0.72337    | 0.72337    |   0.0 |  0.90
Other   |            | 0.1035     |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180032.0 ave      180032 max      180032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180032
Ave neighs/atom = 90.016000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8606.5405   -8606.5405   -8681.9405   -8681.9405    291.80576    291.80576    22879.049    22879.049   -1300.7923   -1300.7923 
    3000   -8608.7735   -8608.7735   -8680.3436   -8680.3436    276.98354    276.98354    22854.618    22854.618    546.93138    546.93138 
Loop time of 61.2493 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.411 ns/day, 17.014 hours/ns, 16.327 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.487     | 60.487     | 60.487     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16469    | 0.16469    | 0.16469    |   0.0 |  0.27
Output  | 0.0003803  | 0.0003803  | 0.0003803  |   0.0 |  0.00
Modify  | 0.51186    | 0.51186    | 0.51186    |   0.0 |  0.84
Other   |            | 0.08536    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180016.0 ave      180016 max      180016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180016
Ave neighs/atom = 90.008000
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) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8608.7735   -8608.7735   -8680.3436   -8680.3436    276.98354    276.98354    22854.618    22854.618    546.93138    546.93138 
    4000   -8605.8828   -8605.8828   -8675.5224   -8675.5224    269.51277    269.51277    22881.533    22881.533   -718.06203   -718.06203 
Loop time of 66.1696 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.306 ns/day, 18.380 hours/ns, 15.113 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.347     | 65.347     | 65.347     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17626    | 0.17626    | 0.17626    |   0.0 |  0.27
Output  | 0.00019346 | 0.00019346 | 0.00019346 |   0.0 |  0.00
Modify  | 0.55741    | 0.55741    | 0.55741    |   0.0 |  0.84
Other   |            | 0.08894    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180109.0 ave      180109 max      180109 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180109
Ave neighs/atom = 90.054500
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) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8605.8828   -8605.8828   -8675.5224   -8675.5224    269.51277    269.51277    22881.533    22881.533   -718.06203   -718.06203 
    5000   -8609.6332   -8609.6332   -8680.5346   -8680.5346    274.39572    274.39572    22876.028    22876.028   -1174.6972   -1174.6972 
Loop time of 65.6516 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.316 ns/day, 18.237 hours/ns, 15.232 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.829     | 64.829     | 64.829     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17448    | 0.17448    | 0.17448    |   0.0 |  0.27
Output  | 0.00023634 | 0.00023634 | 0.00023634 |   0.0 |  0.00
Modify  | 0.55788    | 0.55788    | 0.55788    |   0.0 |  0.85
Other   |            | 0.08989    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180070.0 ave      180070 max      180070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180070
Ave neighs/atom = 90.035000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.024933011987, Press = -785.829655283624
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8609.6332   -8609.6332   -8680.5346   -8680.5346    274.39572    274.39572    22876.028    22876.028   -1174.6972   -1174.6972 
    6000   -8606.8192   -8606.8192   -8676.6986   -8676.6986    270.44044    270.44044    22828.549    22828.549    3366.6903    3366.6903 
Loop time of 68.3758 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.264 ns/day, 18.993 hours/ns, 14.625 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.496     | 67.496     | 67.496     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18069    | 0.18069    | 0.18069    |   0.0 |  0.26
Output  | 0.00023393 | 0.00023393 | 0.00023393 |   0.0 |  0.00
Modify  | 0.6058     | 0.6058     | 0.6058     |   0.0 |  0.89
Other   |            | 0.09296    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180053.0 ave      180053 max      180053 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180053
Ave neighs/atom = 90.026500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.324242416011, Press = -13.9341885596921
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8606.8192   -8606.8192   -8676.6986   -8676.6986    270.44044    270.44044    22828.549    22828.549    3366.6903    3366.6903 
    7000   -8606.8697   -8606.8697   -8676.7994   -8676.7994    270.63554    270.63554    22882.085    22882.085   -1018.5352   -1018.5352 
Loop time of 70.9045 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.219 ns/day, 19.696 hours/ns, 14.103 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.979     | 69.979     | 69.979     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18941    | 0.18941    | 0.18941    |   0.0 |  0.27
Output  | 0.00015179 | 0.00015179 | 0.00015179 |   0.0 |  0.00
Modify  | 0.64053    | 0.64053    | 0.64053    |   0.0 |  0.90
Other   |            | 0.09545    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180179.0 ave      180179 max      180179 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180179
Ave neighs/atom = 90.089500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.476859386688, Press = 35.7842346225575
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8606.8697   -8606.8697   -8676.7994   -8676.7994    270.63554    270.63554    22882.085    22882.085   -1018.5352   -1018.5352 
    8000   -8605.9122   -8605.9122   -8678.6676   -8678.6676    281.57105    281.57105    22889.108    22889.108   -1687.0835   -1687.0835 
Loop time of 59.3139 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.457 ns/day, 16.476 hours/ns, 16.859 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.583     | 58.583     | 58.583     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1565     | 0.1565     | 0.1565     |   0.0 |  0.26
Output  | 0.00015604 | 0.00015604 | 0.00015604 |   0.0 |  0.00
Modify  | 0.49533    | 0.49533    | 0.49533    |   0.0 |  0.84
Other   |            | 0.07939    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180025.0 ave      180025 max      180025 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180025
Ave neighs/atom = 90.012500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.795095071532, Press = -15.5852626121657
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8605.9122   -8605.9122   -8678.6676   -8678.6676    281.57105    281.57105    22889.108    22889.108   -1687.0835   -1687.0835 
    9000    -8606.723    -8606.723   -8677.8338   -8677.8338    275.20588    275.20588    22861.904    22861.904     219.0424     219.0424 
Loop time of 57.3944 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.505 ns/day, 15.943 hours/ns, 17.423 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.68      | 56.68      | 56.68      |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15293    | 0.15293    | 0.15293    |   0.0 |  0.27
Output  | 0.00014955 | 0.00014955 | 0.00014955 |   0.0 |  0.00
Modify  | 0.48237    | 0.48237    | 0.48237    |   0.0 |  0.84
Other   |            | 0.07875    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180077.0 ave      180077 max      180077 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180077
Ave neighs/atom = 90.038500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.664828415064, Press = -5.76874780341365
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -8606.723    -8606.723   -8677.8338   -8677.8338    275.20588    275.20588    22861.904    22861.904     219.0424     219.0424 
   10000   -8607.5555   -8607.5555   -8677.9775   -8677.9775    272.54049    272.54049    22862.727    22862.727    230.98798    230.98798 
Loop time of 48.3331 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.788 ns/day, 13.426 hours/ns, 20.690 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.752     | 47.752     | 47.752     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12971    | 0.12971    | 0.12971    |   0.0 |  0.27
Output  | 0.00014866 | 0.00014866 | 0.00014866 |   0.0 |  0.00
Modify  | 0.38453    | 0.38453    | 0.38453    |   0.0 |  0.80
Other   |            | 0.06666    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180130.0 ave      180130 max      180130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180130
Ave neighs/atom = 90.065000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.851364302919, Press = -2.12011127025095
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8607.5555   -8607.5555   -8677.9775   -8677.9775    272.54049    272.54049    22862.727    22862.727    230.98798    230.98798 
   11000   -8609.0582   -8609.0582   -8678.0226   -8678.0226    266.89906    266.89906    22873.913    22873.913   -515.66087   -515.66087 
Loop time of 49.6281 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.741 ns/day, 13.786 hours/ns, 20.150 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.025     | 49.025     | 49.025     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13367    | 0.13367    | 0.13367    |   0.0 |  0.27
Output  | 0.00014997 | 0.00014997 | 0.00014997 |   0.0 |  0.00
Modify  | 0.39999    | 0.39999    | 0.39999    |   0.0 |  0.81
Other   |            | 0.06956    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180127.0 ave      180127 max      180127 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180127
Ave neighs/atom = 90.063500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.772497879968, Press = -0.150696158057373
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8609.0582   -8609.0582   -8678.0226   -8678.0226    266.89906    266.89906    22873.913    22873.913   -515.66087   -515.66087 
   12000   -8604.2311   -8604.2311   -8675.8733   -8675.8733    277.26285    277.26285    22889.698    22889.698   -1342.0465   -1342.0465 
Loop time of 49.8601 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.733 ns/day, 13.850 hours/ns, 20.056 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.254     | 49.254     | 49.254     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13361    | 0.13361    | 0.13361    |   0.0 |  0.27
Output  | 0.00015046 | 0.00015046 | 0.00015046 |   0.0 |  0.00
Modify  | 0.40231    | 0.40231    | 0.40231    |   0.0 |  0.81
Other   |            | 0.06989    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180043.0 ave      180043 max      180043 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180043
Ave neighs/atom = 90.021500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.972326925741, Press = -7.80412921085427
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8604.2311   -8604.2311   -8675.8733   -8675.8733    277.26285    277.26285    22889.698    22889.698   -1342.0465   -1342.0465 
   13000   -8607.6951   -8607.6951   -8678.5782   -8678.5782    274.32509    274.32509    22830.681    22830.681     2835.931     2835.931 
Loop time of 52.3047 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.652 ns/day, 14.529 hours/ns, 19.119 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.67      | 51.67      | 51.67      |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13921    | 0.13921    | 0.13921    |   0.0 |  0.27
Output  | 0.00018888 | 0.00018888 | 0.00018888 |   0.0 |  0.00
Modify  | 0.42445    | 0.42445    | 0.42445    |   0.0 |  0.81
Other   |            | 0.07109    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180014.0 ave      180014 max      180014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180014
Ave neighs/atom = 90.007000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.977835556582, Press = -2.70143656458919
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8607.6951   -8607.6951   -8678.5782   -8678.5782    274.32509    274.32509    22830.681    22830.681     2835.931     2835.931 
   14000   -8610.4075   -8610.4075   -8681.3489   -8681.3489    274.55051    274.55051    22878.437    22878.437   -1484.6675   -1484.6675 
Loop time of 49.3526 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.751 ns/day, 13.709 hours/ns, 20.262 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.759     | 48.759     | 48.759     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13177    | 0.13177    | 0.13177    |   0.0 |  0.27
Output  | 0.00023413 | 0.00023413 | 0.00023413 |   0.0 |  0.00
Modify  | 0.39382    | 0.39382    | 0.39382    |   0.0 |  0.80
Other   |            | 0.06753    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180142.0 ave      180142 max      180142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180142
Ave neighs/atom = 90.071000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.94831436925, Press = 4.41540825461313
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8610.4075   -8610.4075   -8681.3489   -8681.3489    274.55051    274.55051    22878.437    22878.437   -1484.6675   -1484.6675 
   15000   -8606.7841   -8606.7841   -8679.8467   -8679.8467    282.75988    282.75988    22890.121    22890.121   -1952.3969   -1952.3969 
Loop time of 49.7249 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.738 ns/day, 13.812 hours/ns, 20.111 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.113     | 49.113     | 49.113     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13485    | 0.13485    | 0.13485    |   0.0 |  0.27
Output  | 0.00015297 | 0.00015297 | 0.00015297 |   0.0 |  0.00
Modify  | 0.40624    | 0.40624    | 0.40624    |   0.0 |  0.82
Other   |            | 0.07034    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180036.0 ave      180036 max      180036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180036
Ave neighs/atom = 90.018000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.650482251519, Press = -7.26787401445375
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8606.7841   -8606.7841   -8679.8467   -8679.8467    282.75988    282.75988    22890.121    22890.121   -1952.3969   -1952.3969 
   16000   -8609.5669   -8609.5669   -8677.8335   -8677.8335    264.19861    264.19861    22842.279    22842.279    2014.2366    2014.2366 
Loop time of 47.6815 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.812 ns/day, 13.245 hours/ns, 20.972 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.107     | 47.107     | 47.107     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12844    | 0.12844    | 0.12844    |   0.0 |  0.27
Output  | 0.00015086 | 0.00015086 | 0.00015086 |   0.0 |  0.00
Modify  | 0.37917    | 0.37917    | 0.37917    |   0.0 |  0.80
Other   |            | 0.06682    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180035.0 ave      180035 max      180035 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180035
Ave neighs/atom = 90.017500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.563324009876, Press = -0.89924310250733
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8609.5669   -8609.5669   -8677.8335   -8677.8335    264.19861    264.19861    22842.279    22842.279    2014.2366    2014.2366 
   17000    -8606.806    -8606.806   -8677.9628   -8677.9628    275.38442    275.38442    22872.038    22872.038   -265.79445   -265.79445 
Loop time of 50.0641 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.726 ns/day, 13.907 hours/ns, 19.974 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.459     | 49.459     | 49.459     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13427    | 0.13427    | 0.13427    |   0.0 |  0.27
Output  | 0.00019296 | 0.00019296 | 0.00019296 |   0.0 |  0.00
Modify  | 0.40177    | 0.40177    | 0.40177    |   0.0 |  0.80
Other   |            | 0.06895    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180180.0 ave      180180 max      180180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180180
Ave neighs/atom = 90.090000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.306823484294, Press = -0.82866393937875
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -8606.806    -8606.806   -8677.9628   -8677.9628    275.38442    275.38442    22872.038    22872.038   -265.79445   -265.79445 
   18000   -8608.6409   -8608.6409   -8678.5965   -8678.5965    270.73541    270.73541    22872.458    22872.458   -576.54953   -576.54953 
Loop time of 49.3804 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.750 ns/day, 13.717 hours/ns, 20.251 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.788     | 48.788     | 48.788     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13238    | 0.13238    | 0.13238    |   0.0 |  0.27
Output  | 0.00015133 | 0.00015133 | 0.00015133 |   0.0 |  0.00
Modify  | 0.39145    | 0.39145    | 0.39145    |   0.0 |  0.79
Other   |            | 0.06849    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180044.0 ave      180044 max      180044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180044
Ave neighs/atom = 90.022000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.195894263771, Press = -1.98494699778047
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8608.6409   -8608.6409   -8678.5965   -8678.5965    270.73541    270.73541    22872.458    22872.458   -576.54953   -576.54953 
   19000   -8607.6103   -8607.6103   -8678.3379   -8678.3379     273.7232     273.7232    22865.982    22865.982    30.345252    30.345252 
Loop time of 49.07 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.761 ns/day, 13.631 hours/ns, 20.379 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.477     | 48.477     | 48.477     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13189    | 0.13189    | 0.13189    |   0.0 |  0.27
Output  | 0.00015291 | 0.00015291 | 0.00015291 |   0.0 |  0.00
Modify  | 0.39319    | 0.39319    | 0.39319    |   0.0 |  0.80
Other   |            | 0.06773    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180045.0 ave      180045 max      180045 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180045
Ave neighs/atom = 90.022500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.090968060352, Press = -2.37841033433128
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8607.6103   -8607.6103   -8678.3379   -8678.3379     273.7232     273.7232    22865.982    22865.982    30.345252    30.345252 
   20000   -8606.8178   -8606.8178   -8678.8071   -8678.8071    278.60603    278.60603     22862.12     22862.12    186.77084    186.77084 
Loop time of 49.5943 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.742 ns/day, 13.776 hours/ns, 20.164 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.996     | 48.996     | 48.996     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13263    | 0.13263    | 0.13263    |   0.0 |  0.27
Output  | 0.0001505  | 0.0001505  | 0.0001505  |   0.0 |  0.00
Modify  | 0.39658    | 0.39658    | 0.39658    |   0.0 |  0.80
Other   |            | 0.0686     |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180116.0 ave      180116 max      180116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180116
Ave neighs/atom = 90.058000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.159877078199, Press = -1.22200573565072
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8606.8178   -8606.8178   -8678.8071   -8678.8071    278.60603    278.60603     22862.12     22862.12    186.77084    186.77084 
   21000   -8604.8164   -8604.8164   -8676.8188   -8676.8188    278.65663    278.65663    22881.023    22881.023   -797.87475   -797.87475 
Loop time of 49.2971 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.753 ns/day, 13.694 hours/ns, 20.285 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.706     | 48.706     | 48.706     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13115    | 0.13115    | 0.13115    |   0.0 |  0.27
Output  | 0.00015027 | 0.00015027 | 0.00015027 |   0.0 |  0.00
Modify  | 0.39162    | 0.39162    | 0.39162    |   0.0 |  0.79
Other   |            | 0.06818    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180048.0 ave      180048 max      180048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180048
Ave neighs/atom = 90.024000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.222528243906, Press = -0.662318112722526
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8604.8164   -8604.8164   -8676.8188   -8676.8188    278.65663    278.65663    22881.023    22881.023   -797.87475   -797.87475 
   22000   -8609.3069   -8609.3069   -8680.0115   -8680.0115    273.63398    273.63398    22872.366    22872.366   -669.14953   -669.14953 
Loop time of 46.5081 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.858 ns/day, 12.919 hours/ns, 21.502 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.947     | 45.947     | 45.947     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12568    | 0.12568    | 0.12568    |   0.0 |  0.27
Output  | 0.00015354 | 0.00015354 | 0.00015354 |   0.0 |  0.00
Modify  | 0.36844    | 0.36844    | 0.36844    |   0.0 |  0.79
Other   |            | 0.06634    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180056.0 ave      180056 max      180056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180056
Ave neighs/atom = 90.028000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.344300988619, Press = -3.06330520434924
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8609.3069   -8609.3069   -8680.0115   -8680.0115    273.63398    273.63398    22872.366    22872.366   -669.14953   -669.14953 
   23000   -8606.5895   -8606.5895   -8677.2556   -8677.2556    273.48514    273.48514    22839.246    22839.246     2356.706     2356.706 
Loop time of 46.3137 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.866 ns/day, 12.865 hours/ns, 21.592 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.758     | 45.758     | 45.758     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12523    | 0.12523    | 0.12523    |   0.0 |  0.27
Output  | 0.00015006 | 0.00015006 | 0.00015006 |   0.0 |  0.00
Modify  | 0.36493    | 0.36493    | 0.36493    |   0.0 |  0.79
Other   |            | 0.06581    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180048.0 ave      180048 max      180048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180048
Ave neighs/atom = 90.024000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.347108905076, Press = -0.859778282718253
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -8606.5895   -8606.5895   -8677.2556   -8677.2556    273.48514    273.48514    22839.246    22839.246     2356.706     2356.706 
   24000   -8608.1807   -8608.1807   -8679.5693   -8679.5693    276.28134    276.28134    22888.329    22888.329   -1810.3523   -1810.3523 
Loop time of 46.5155 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.857 ns/day, 12.921 hours/ns, 21.498 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.959     | 45.959     | 45.959     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12468    | 0.12468    | 0.12468    |   0.0 |  0.27
Output  | 0.00037731 | 0.00037731 | 0.00037731 |   0.0 |  0.00
Modify  | 0.36599    | 0.36599    | 0.36599    |   0.0 |  0.79
Other   |            | 0.06565    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180145.0 ave      180145 max      180145 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180145
Ave neighs/atom = 90.072500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.38102711147, Press = 1.6260550597176
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -8608.1807   -8608.1807   -8679.5693   -8679.5693    276.28134    276.28134    22888.329    22888.329   -1810.3523   -1810.3523 
   25000   -8604.9935   -8604.9935   -8674.8343   -8674.8343      270.291      270.291    22882.758    22882.758   -507.60629   -507.60629 
Loop time of 46.6882 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.851 ns/day, 12.969 hours/ns, 21.419 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.121     | 46.121     | 46.121     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12587    | 0.12587    | 0.12587    |   0.0 |  0.27
Output  | 0.00015404 | 0.00015404 | 0.00015404 |   0.0 |  0.00
Modify  | 0.37391    | 0.37391    | 0.37391    |   0.0 |  0.80
Other   |            | 0.06719    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180030.0 ave      180030 max      180030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180030
Ave neighs/atom = 90.015000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.46567110443, Press = -5.0144679627812
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -8604.9935   -8604.9935   -8674.8343   -8674.8343      270.291      270.291    22882.758    22882.758   -507.60629   -507.60629 
   26000    -8608.667    -8608.667   -8678.6078   -8678.6078    270.67829    270.67829    22846.579    22846.579    1456.7232    1456.7232 
Loop time of 46.2788 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.867 ns/day, 12.855 hours/ns, 21.608 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.719     | 45.719     | 45.719     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12586    | 0.12586    | 0.12586    |   0.0 |  0.27
Output  | 0.0002058  | 0.0002058  | 0.0002058  |   0.0 |  0.00
Modify  | 0.36713    | 0.36713    | 0.36713    |   0.0 |  0.79
Other   |            | 0.06643    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180058.0 ave      180058 max      180058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180058
Ave neighs/atom = 90.029000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.50928564117, Press = -0.270253534664697
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000    -8608.667    -8608.667   -8678.6078   -8678.6078    270.67829    270.67829    22846.579    22846.579    1456.7232    1456.7232 
   27000   -8604.9576   -8604.9576    -8677.465    -8677.465    280.61108    280.61108     22880.16     22880.16   -712.18752   -712.18752 
Loop time of 46.9215 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.841 ns/day, 13.034 hours/ns, 21.312 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.358     | 46.358     | 46.358     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12608    | 0.12608    | 0.12608    |   0.0 |  0.27
Output  | 0.00015111 | 0.00015111 | 0.00015111 |   0.0 |  0.00
Modify  | 0.37067    | 0.37067    | 0.37067    |   0.0 |  0.79
Other   |            | 0.06644    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180121.0 ave      180121 max      180121 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180121
Ave neighs/atom = 90.060500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.568671749241, Press = -0.921680890836776
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -8604.9576   -8604.9576    -8677.465    -8677.465    280.61108    280.61108     22880.16     22880.16   -712.18752   -712.18752 
   28000   -8608.2278   -8608.2278   -8677.2581   -8677.2581    267.15422    267.15422    22870.577    22870.577   -112.70188   -112.70188 
Loop time of 46.4037 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.862 ns/day, 12.890 hours/ns, 21.550 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.846     | 45.846     | 45.846     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12464    | 0.12464    | 0.12464    |   0.0 |  0.27
Output  | 0.00015369 | 0.00015369 | 0.00015369 |   0.0 |  0.00
Modify  | 0.36649    | 0.36649    | 0.36649    |   0.0 |  0.79
Other   |            | 0.06631    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180046.0 ave      180046 max      180046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180046
Ave neighs/atom = 90.023000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.631153494351, Press = -2.62647733106341
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -8608.2278   -8608.2278   -8677.2581   -8677.2581    267.15422    267.15422    22870.577    22870.577   -112.70188   -112.70188 
   29000    -8605.029    -8605.029   -8677.6412   -8677.6412     281.0169     281.0169    22849.868    22849.868    1411.1895    1411.1895 
Loop time of 46.7242 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.849 ns/day, 12.979 hours/ns, 21.402 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.162     | 46.162     | 46.162     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1262     | 0.1262     | 0.1262     |   0.0 |  0.27
Output  | 0.00015394 | 0.00015394 | 0.00015394 |   0.0 |  0.00
Modify  | 0.36958    | 0.36958    | 0.36958    |   0.0 |  0.79
Other   |            | 0.06673    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180032.0 ave      180032 max      180032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180032
Ave neighs/atom = 90.016000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.645724964653, Press = -1.44982952591843
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000    -8605.029    -8605.029   -8677.6412   -8677.6412     281.0169     281.0169    22849.868    22849.868    1411.1895    1411.1895 
   30000   -8608.9312   -8608.9312   -8678.0164   -8678.0164    267.36686    267.36686    22880.406    22880.406   -1158.0436   -1158.0436 
Loop time of 46.5533 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.856 ns/day, 12.931 hours/ns, 21.481 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.994     | 45.994     | 45.994     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.125      | 0.125      | 0.125      |   0.0 |  0.27
Output  | 0.00015468 | 0.00015468 | 0.00015468 |   0.0 |  0.00
Modify  | 0.36743    | 0.36743    | 0.36743    |   0.0 |  0.79
Other   |            | 0.06707    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180109.0 ave      180109 max      180109 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180109
Ave neighs/atom = 90.054500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.647450171345, Press = 1.7417551928006
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -8608.9312   -8608.9312   -8678.0164   -8678.0164    267.36686    267.36686    22880.406    22880.406   -1158.0436   -1158.0436 
   31000   -8606.7167   -8606.7167   -8677.9925   -8677.9925    275.84499    275.84499    22893.855    22893.855   -1963.7101   -1963.7101 
Loop time of 46.6679 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.851 ns/day, 12.963 hours/ns, 21.428 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.102     | 46.102     | 46.102     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1264     | 0.1264     | 0.1264     |   0.0 |  0.27
Output  | 0.00018955 | 0.00018955 | 0.00018955 |   0.0 |  0.00
Modify  | 0.37185    | 0.37185    | 0.37185    |   0.0 |  0.80
Other   |            | 0.06745    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180039.0 ave      180039 max      180039 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180039
Ave neighs/atom = 90.019500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.57074497113, Press = -3.92136281321034
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -8606.7167   -8606.7167   -8677.9925   -8677.9925    275.84499    275.84499    22893.855    22893.855   -1963.7101   -1963.7101 
   32000   -8612.0211   -8612.0211   -8680.9337   -8680.9337    266.69887    266.69887    22836.008    22836.008    1838.6374    1838.6374 
Loop time of 46.3136 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.866 ns/day, 12.865 hours/ns, 21.592 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.757     | 45.757     | 45.757     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1252     | 0.1252     | 0.1252     |   0.0 |  0.27
Output  | 0.00015395 | 0.00015395 | 0.00015395 |   0.0 |  0.00
Modify  | 0.36566    | 0.36566    | 0.36566    |   0.0 |  0.79
Other   |            | 0.06553    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180007.0 ave      180007 max      180007 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180007
Ave neighs/atom = 90.003500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.485556047323, Press = -0.947392957426239
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -8612.0211   -8612.0211   -8680.9337   -8680.9337    266.69887    266.69887    22836.008    22836.008    1838.6374    1838.6374 
   33000   -8607.5755   -8607.5755   -8677.5095   -8677.5095    270.65152    270.65152    22872.787    22872.787   -232.82752   -232.82752 
Loop time of 46.9265 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.841 ns/day, 13.035 hours/ns, 21.310 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.361     | 46.361     | 46.361     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12641    | 0.12641    | 0.12641    |   0.0 |  0.27
Output  | 0.00015306 | 0.00015306 | 0.00015306 |   0.0 |  0.00
Modify  | 0.37279    | 0.37279    | 0.37279    |   0.0 |  0.79
Other   |            | 0.06589    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180075.0 ave      180075 max      180075 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180075
Ave neighs/atom = 90.037500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.459202317376, Press = -0.405208401957343
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -8607.5755   -8607.5755   -8677.5095   -8677.5095    270.65152    270.65152    22872.787    22872.787   -232.82752   -232.82752 
   34000   -8602.1871   -8602.1871   -8674.9322   -8674.9322    281.53103    281.53103    22890.046    22890.046   -1065.1915   -1065.1915 
Loop time of 47.2767 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.828 ns/day, 13.132 hours/ns, 21.152 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.709     | 46.709     | 46.709     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12642    | 0.12642    | 0.12642    |   0.0 |  0.27
Output  | 0.00020828 | 0.00020828 | 0.00020828 |   0.0 |  0.00
Modify  | 0.37458    | 0.37458    | 0.37458    |   0.0 |  0.79
Other   |            | 0.06648    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180052.0 ave      180052 max      180052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180052
Ave neighs/atom = 90.026000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.464116553713, Press = -1.55675572149693
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -8602.1871   -8602.1871   -8674.9322   -8674.9322    281.53103    281.53103    22890.046    22890.046   -1065.1915   -1065.1915 
   35000   -8607.3172   -8607.3172   -8676.7884   -8676.7884    268.86064    268.86064    22866.566    22866.566    375.53841    375.53841 
Loop time of 46.8227 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.845 ns/day, 13.006 hours/ns, 21.357 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.26      | 46.26      | 46.26      |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12543    | 0.12543    | 0.12543    |   0.0 |  0.27
Output  | 0.0001517  | 0.0001517  | 0.0001517  |   0.0 |  0.00
Modify  | 0.36954    | 0.36954    | 0.36954    |   0.0 |  0.79
Other   |            | 0.06729    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180025.0 ave      180025 max      180025 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180025
Ave neighs/atom = 90.012500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.544214230363, Press = -2.07197214453173
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -8607.3172   -8607.3172   -8676.7884   -8676.7884    268.86064    268.86064    22866.566    22866.566    375.53841    375.53841 
   36000   -8606.4505   -8606.4505   -8678.8061   -8678.8061    280.02355    280.02355    22850.587    22850.587    1291.9078    1291.9078 
Loop time of 46.9862 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.839 ns/day, 13.052 hours/ns, 21.283 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.42      | 46.42      | 46.42      |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12586    | 0.12586    | 0.12586    |   0.0 |  0.27
Output  | 0.0001533  | 0.0001533  | 0.0001533  |   0.0 |  0.00
Modify  | 0.37387    | 0.37387    | 0.37387    |   0.0 |  0.80
Other   |            | 0.06671    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180067.0 ave      180067 max      180067 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180067
Ave neighs/atom = 90.033500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.514956971506, Press = -0.309132779035391
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -8606.4505   -8606.4505   -8678.8061   -8678.8061    280.02355    280.02355    22850.587    22850.587    1291.9078    1291.9078 
   37000   -8608.3563   -8608.3563   -8677.2438   -8677.2438    266.60175    266.60175    22885.984    22885.984   -1422.7711   -1422.7711 
Loop time of 46.8395 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.845 ns/day, 13.011 hours/ns, 21.350 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.273     | 46.273     | 46.273     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12559    | 0.12559    | 0.12559    |   0.0 |  0.27
Output  | 0.00015306 | 0.00015306 | 0.00015306 |   0.0 |  0.00
Modify  | 0.37423    | 0.37423    | 0.37423    |   0.0 |  0.80
Other   |            | 0.06674    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180109.0 ave      180109 max      180109 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180109
Ave neighs/atom = 90.054500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.519046506383, Press = -0.420764063572531
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -8608.3563   -8608.3563   -8677.2438   -8677.2438    266.60175    266.60175    22885.984    22885.984   -1422.7711   -1422.7711 
   38000   -8605.6998   -8605.6998   -8676.8012   -8676.8012    275.16953    275.16953    22873.531    22873.531   -258.03412   -258.03412 
Loop time of 46.7173 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.849 ns/day, 12.977 hours/ns, 21.405 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.159     | 46.159     | 46.159     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12537    | 0.12537    | 0.12537    |   0.0 |  0.27
Output  | 0.0002096  | 0.0002096  | 0.0002096  |   0.0 |  0.00
Modify  | 0.36666    | 0.36666    | 0.36666    |   0.0 |  0.78
Other   |            | 0.06646    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180018.0 ave      180018 max      180018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180018
Ave neighs/atom = 90.009000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.49703085604, Press = -2.54089170531111
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -8605.6998   -8605.6998   -8676.8012   -8676.8012    275.16953    275.16953    22873.531    22873.531   -258.03412   -258.03412 
   39000   -8612.1053   -8612.1053   -8680.9264   -8680.9264    266.34475    266.34475    22822.378    22822.378    2873.5418    2873.5418 
Loop time of 46.6389 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.853 ns/day, 12.955 hours/ns, 21.441 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.077     | 46.077     | 46.077     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12548    | 0.12548    | 0.12548    |   0.0 |  0.27
Output  | 0.00019745 | 0.00019745 | 0.00019745 |   0.0 |  0.00
Modify  | 0.36943    | 0.36943    | 0.36943    |   0.0 |  0.79
Other   |            | 0.06693    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180051.0 ave      180051 max      180051 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180051
Ave neighs/atom = 90.025500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.438449569095, Press = -0.256282472208347
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -8612.1053   -8612.1053   -8680.9264   -8680.9264    266.34475    266.34475    22822.378    22822.378    2873.5418    2873.5418 
   40000   -8606.6696   -8606.6696   -8677.7314   -8677.7314    275.01653    275.01653    22909.601    22909.601   -3185.0296   -3185.0296 
Loop time of 46.7573 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.848 ns/day, 12.988 hours/ns, 21.387 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.195     | 46.195     | 46.195     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12617    | 0.12617    | 0.12617    |   0.0 |  0.27
Output  | 0.0001544  | 0.0001544  | 0.0001544  |   0.0 |  0.00
Modify  | 0.36922    | 0.36922    | 0.36922    |   0.0 |  0.79
Other   |            | 0.06682    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180138.0 ave      180138 max      180138 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180138
Ave neighs/atom = 90.069000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.389956147581, Press = 0.708675651603007
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -8606.6696   -8606.6696   -8677.7314   -8677.7314    275.01653    275.01653    22909.601    22909.601   -3185.0296   -3185.0296 
   41000   -8609.4799   -8609.4799   -8680.0851   -8680.0851    273.24935    273.24935    22873.136    22873.136   -951.41083   -951.41083 
Loop time of 45.9444 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.881 ns/day, 12.762 hours/ns, 21.765 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.391     | 45.391     | 45.391     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12471    | 0.12471    | 0.12471    |   0.0 |  0.27
Output  | 0.00015297 | 0.00015297 | 0.00015297 |   0.0 |  0.00
Modify  | 0.36201    | 0.36201    | 0.36201    |   0.0 |  0.79
Other   |            | 0.0665     |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180008.0 ave      180008 max      180008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180008
Ave neighs/atom = 90.004000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.322588205004, Press = -2.79547376045497
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -8609.4799   -8609.4799   -8680.0851   -8680.0851    273.24935    273.24935    22873.136    22873.136   -951.41083   -951.41083 
   42000   -8605.0015   -8605.0015   -8676.4512   -8676.4512     276.5178     276.5178    22859.464    22859.464    993.33673    993.33673 
Loop time of 46.293 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.866 ns/day, 12.859 hours/ns, 21.602 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.736     | 45.736     | 45.736     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.124      | 0.124      | 0.124      |   0.0 |  0.27
Output  | 0.00014865 | 0.00014865 | 0.00014865 |   0.0 |  0.00
Modify  | 0.36658    | 0.36658    | 0.36658    |   0.0 |  0.79
Other   |            | 0.06674    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180027.0 ave      180027 max      180027 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180027
Ave neighs/atom = 90.013500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.318407558667, Press = -0.621537090557366
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000   -8605.0015   -8605.0015   -8676.4512   -8676.4512     276.5178     276.5178    22859.464    22859.464    993.33673    993.33673 
   43000   -8607.9684   -8607.9684   -8679.2333   -8679.2333     275.8027     275.8027    22881.775    22881.775   -1204.6792   -1204.6792 
Loop time of 46.2198 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.869 ns/day, 12.839 hours/ns, 21.636 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.661     | 45.661     | 45.661     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12504    | 0.12504    | 0.12504    |   0.0 |  0.27
Output  | 0.00019395 | 0.00019395 | 0.00019395 |   0.0 |  0.00
Modify  | 0.36705    | 0.36705    | 0.36705    |   0.0 |  0.79
Other   |            | 0.06681    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180094.0 ave      180094 max      180094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180094
Ave neighs/atom = 90.047000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.321009897996, Press = -0.343416020488202
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   43000   -8607.9684   -8607.9684   -8679.2333   -8679.2333     275.8027     275.8027    22881.775    22881.775   -1204.6792   -1204.6792 
   44000   -8606.5593   -8606.5593   -8676.9584   -8676.9584     272.4516     272.4516    22880.296    22880.296    -793.9424    -793.9424 
Loop time of 46.0576 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.876 ns/day, 12.794 hours/ns, 21.712 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.505     | 45.505     | 45.505     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12461    | 0.12461    | 0.12461    |   0.0 |  0.27
Output  | 0.00015323 | 0.00015323 | 0.00015323 |   0.0 |  0.00
Modify  | 0.3623     | 0.3623     | 0.3623     |   0.0 |  0.79
Other   |            | 0.06523    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180087.0 ave      180087 max      180087 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180087
Ave neighs/atom = 90.043500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.339082959407, Press = -2.56133853109567
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   44000   -8606.5593   -8606.5593   -8676.9584   -8676.9584     272.4516     272.4516    22880.296    22880.296    -793.9424    -793.9424 
   45000    -8609.424    -8609.424   -8679.8429   -8679.8429    272.52846    272.52846    22807.666    22807.666    4342.1345    4342.1345 
Loop time of 46.2024 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.870 ns/day, 12.834 hours/ns, 21.644 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.644     | 45.644     | 45.644     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12512    | 0.12512    | 0.12512    |   0.0 |  0.27
Output  | 0.00015    | 0.00015    | 0.00015    |   0.0 |  0.00
Modify  | 0.36663    | 0.36663    | 0.36663    |   0.0 |  0.79
Other   |            | 0.06645    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180051.0 ave      180051 max      180051 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180051
Ave neighs/atom = 90.025500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.262173194097, Press = 0.427800733452492
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   45000    -8609.424    -8609.424   -8679.8429   -8679.8429    272.52846    272.52846    22807.666    22807.666    4342.1345    4342.1345 
   46000   -8607.3391   -8607.3391   -8677.1094   -8677.1094    270.01812    270.01812    22902.476    22902.476   -2595.3883   -2595.3883 
Loop time of 46.4147 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.861 ns/day, 12.893 hours/ns, 21.545 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.852     | 45.852     | 45.852     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12555    | 0.12555    | 0.12555    |   0.0 |  0.27
Output  | 0.00015246 | 0.00015246 | 0.00015246 |   0.0 |  0.00
Modify  | 0.37094    | 0.37094    | 0.37094    |   0.0 |  0.80
Other   |            | 0.06629    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180134.0 ave      180134 max      180134 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180134
Ave neighs/atom = 90.067000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.244378685335, Press = 0.676202285321098
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   46000   -8607.3391   -8607.3391   -8677.1094   -8677.1094    270.01812    270.01812    22902.476    22902.476   -2595.3883   -2595.3883 
   47000   -8606.2855   -8606.2855    -8675.476    -8675.476    267.77431    267.77431    22875.473    22875.473    -140.1717    -140.1717 
Loop time of 47.1218 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.834 ns/day, 13.089 hours/ns, 21.222 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.55      | 46.55      | 46.55      |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12674    | 0.12674    | 0.12674    |   0.0 |  0.27
Output  | 0.00015539 | 0.00015539 | 0.00015539 |   0.0 |  0.00
Modify  | 0.3785     | 0.3785     | 0.3785     |   0.0 |  0.80
Other   |            | 0.06683    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        179998.0 ave      179998 max      179998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 179998
Ave neighs/atom = 89.999000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.210493257537, Press = -1.74856469019948
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   47000   -8606.2855   -8606.2855    -8675.476    -8675.476    267.77431    267.77431    22875.473    22875.473    -140.1717    -140.1717 
   48000   -8608.7469   -8608.7469    -8677.906    -8677.906    267.65264    267.65264    22835.386    22835.386    2402.5343    2402.5343 
Loop time of 46.6905 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.850 ns/day, 12.970 hours/ns, 21.418 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.131     | 46.131     | 46.131     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12498    | 0.12498    | 0.12498    |   0.0 |  0.27
Output  | 0.00020205 | 0.00020205 | 0.00020205 |   0.0 |  0.00
Modify  | 0.36754    | 0.36754    | 0.36754    |   0.0 |  0.79
Other   |            | 0.06649    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180067.0 ave      180067 max      180067 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180067
Ave neighs/atom = 90.033500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.230981795346, Press = -0.470537428367286
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   48000   -8608.7469   -8608.7469    -8677.906    -8677.906    267.65264    267.65264    22835.386    22835.386    2402.5343    2402.5343 
   49000   -8606.2717   -8606.2717   -8677.6896   -8677.6896    276.39481    276.39481    22889.059    22889.059   -1500.6457   -1500.6457 
Loop time of 46.4108 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.862 ns/day, 12.892 hours/ns, 21.547 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.85      | 45.85      | 45.85      |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12479    | 0.12479    | 0.12479    |   0.0 |  0.27
Output  | 0.00015753 | 0.00015753 | 0.00015753 |   0.0 |  0.00
Modify  | 0.36961    | 0.36961    | 0.36961    |   0.0 |  0.80
Other   |            | 0.06651    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180121.0 ave      180121 max      180121 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180121
Ave neighs/atom = 90.060500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.285568733251, Press = 0.284136690717277
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   49000   -8606.2717   -8606.2717   -8677.6896   -8677.6896    276.39481    276.39481    22889.059    22889.059   -1500.6457   -1500.6457 
   50000   -8608.0554   -8608.0554   -8679.7848   -8679.7848    277.60016    277.60016    22871.013    22871.013    -514.3233    -514.3233 
Loop time of 46.3875 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.863 ns/day, 12.885 hours/ns, 21.558 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.828     | 45.828     | 45.828     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12465    | 0.12465    | 0.12465    |   0.0 |  0.27
Output  | 0.00015325 | 0.00015325 | 0.00015325 |   0.0 |  0.00
Modify  | 0.3689     | 0.3689     | 0.3689     |   0.0 |  0.80
Other   |            | 0.066      |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        179998.0 ave      179998 max      179998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 179998
Ave neighs/atom = 89.999000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.310310799777, Press = -2.1802870512275
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   50000   -8608.0554   -8608.0554   -8679.7848   -8679.7848    277.60016    277.60016    22871.013    22871.013    -514.3233    -514.3233 
   51000     -8604.55     -8604.55   -8676.0743   -8676.0743    276.80674    276.80674     22847.11     22847.11     2089.361     2089.361 
Loop time of 46.8905 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.843 ns/day, 13.025 hours/ns, 21.326 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.325     | 46.325     | 46.325     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12656    | 0.12656    | 0.12656    |   0.0 |  0.27
Output  | 0.00019951 | 0.00019951 | 0.00019951 |   0.0 |  0.00
Modify  | 0.37192    | 0.37192    | 0.37192    |   0.0 |  0.79
Other   |            | 0.06669    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180026.0 ave      180026 max      180026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180026
Ave neighs/atom = 90.013000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.355591721266, Press = 0.288002569543603
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   51000     -8604.55     -8604.55   -8676.0743   -8676.0743    276.80674    276.80674     22847.11     22847.11     2089.361     2089.361 
   52000   -8605.7798   -8605.7798   -8678.3277   -8678.3277    280.76803    280.76803    22889.716    22889.716    -1784.309    -1784.309 
Loop time of 46.2946 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.866 ns/day, 12.860 hours/ns, 21.601 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.738     | 45.738     | 45.738     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12516    | 0.12516    | 0.12516    |   0.0 |  0.27
Output  | 0.00015121 | 0.00015121 | 0.00015121 |   0.0 |  0.00
Modify  | 0.36548    | 0.36548    | 0.36548    |   0.0 |  0.79
Other   |            | 0.06589    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180056.0 ave      180056 max      180056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180056
Ave neighs/atom = 90.028000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.354072006212, Press = -0.479705932016924
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   52000   -8605.7798   -8605.7798   -8678.3277   -8678.3277    280.76803    280.76803    22889.716    22889.716    -1784.309    -1784.309 
   53000   -8610.4578   -8610.4578   -8679.6692   -8679.6692    267.85534    267.85534    22850.883    22850.883    1038.1554    1038.1554 
Loop time of 46.4669 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.859 ns/day, 12.907 hours/ns, 21.521 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.907     | 45.907     | 45.907     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12505    | 0.12505    | 0.12505    |   0.0 |  0.27
Output  | 0.0003834  | 0.0003834  | 0.0003834  |   0.0 |  0.00
Modify  | 0.36877    | 0.36877    | 0.36877    |   0.0 |  0.79
Other   |            | 0.06608    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180030.0 ave      180030 max      180030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180030
Ave neighs/atom = 90.015000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.32211555465, Press = -1.02812239856777
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   53000   -8610.4578   -8610.4578   -8679.6692   -8679.6692    267.85534    267.85534    22850.883    22850.883    1038.1554    1038.1554 
   54000   -8606.1696   -8606.1696   -8678.5793   -8678.5793    280.23322    280.23322    22870.669    22870.669   -231.62661   -231.62661 
Loop time of 46.2783 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.867 ns/day, 12.855 hours/ns, 21.608 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.721     | 45.721     | 45.721     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12496    | 0.12496    | 0.12496    |   0.0 |  0.27
Output  | 0.00015204 | 0.00015204 | 0.00015204 |   0.0 |  0.00
Modify  | 0.36534    | 0.36534    | 0.36534    |   0.0 |  0.79
Other   |            | 0.06643    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180096.0 ave      180096 max      180096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180096
Ave neighs/atom = 90.048000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
22867.642091496

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0