# 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 2.866007231175899*${_u_distance}
variable latticeconst_converted equal 2.866007231175899*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.8660072311759
Lattice spacing in x,y,z = 2.8660072 2.8660072 2.8660072
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 (28.660072 28.660072 28.660072)
  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 (28.660072 28.660072 28.660072)
  create_atoms CPU = 0.002 seconds

variable mass_converted equal 51.9961*${_u_mass}
variable mass_converted equal 51.9961*1

kim_interactions Cr

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

kim interactions Cr
#=== BEGIN kim interactions ==================================
variable kim_update equal 0
variable kim_periodic equal 1
pair_style hybrid/overlay eam/alloy eam/fs
pair_coeff * * eam/alloy /tmp/kim-shared-library-parameter-file-directory-XXXXXXqdKMlh/FeCr_d.eam.alloy Cr
pair_coeff * * eam/fs /tmp/kim-shared-library-parameter-file-directory-XXXXXXqdKMlh/FeCr_s.eam.fs Cr
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 51.9961

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23541.3760861316    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23541.3760861316/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23541.3760861316/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23541.3760861316/(1*1*${_u_distance})
variable      V0_metal equal 23541.3760861316/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23541.3760861316*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23541.3760861316 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*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 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/SM_237089298463_001#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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair eam/alloy, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
  (2) pair eam/fs, perpetual, copy from (1)
      attributes: half, newton on
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8137.0598   -8137.0598   -8202.4715   -8202.4715       253.15       253.15    23541.376    23541.376    2967.8451    2967.8451 
    1000   -8071.9534   -8071.9534   -8139.0863   -8139.0863    259.81102    259.81102     23613.73     23613.73   -2138.7167   -2138.7167 
Loop time of 40.345 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.142 ns/day, 11.207 hours/ns, 24.786 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    | 39.802     | 39.802     | 39.802     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12595    | 0.12595    | 0.12595    |   0.0 |  0.31
Output  | 0.00019647 | 0.00019647 | 0.00019647 |   0.0 |  0.00
Modify  | 0.35108    | 0.35108    | 0.35108    |   0.0 |  0.87
Other   |            | 0.06536    |            |       |  0.16

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:        136000.0 ave      136000 max      136000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136000
Ave neighs/atom = 68.000000
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) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8071.9534   -8071.9534   -8139.0863   -8139.0863    259.81102    259.81102     23613.73     23613.73   -2138.7167   -2138.7167 
    2000   -8069.3599   -8069.3599   -8138.3328   -8138.3328    266.93203    266.93203        23546        23546    4532.1319    4532.1319 
Loop time of 41.0693 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.104 ns/day, 11.408 hours/ns, 24.349 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    | 40.52      | 40.52      | 40.52      |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1258     | 0.1258     | 0.1258     |   0.0 |  0.31
Output  | 0.00019139 | 0.00019139 | 0.00019139 |   0.0 |  0.00
Modify  | 0.35622    | 0.35622    | 0.35622    |   0.0 |  0.87
Other   |            | 0.06727    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5464.00 ave        5464 max        5464 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136726.0 ave      136726 max      136726 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136726
Ave neighs/atom = 68.363000
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) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8069.3599   -8069.3599   -8138.3328   -8138.3328    266.93203    266.93203        23546        23546    4532.1319    4532.1319 
    3000    -8073.285    -8073.285    -8130.928    -8130.928    223.08443    223.08443    23637.347    23637.347   -4258.7289   -4258.7289 
Loop time of 40.6661 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.125 ns/day, 11.296 hours/ns, 24.591 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    | 40.129     | 40.129     | 40.129     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1242     | 0.1242     | 0.1242     |   0.0 |  0.31
Output  | 0.00022499 | 0.00022499 | 0.00022499 |   0.0 |  0.00
Modify  | 0.34739    | 0.34739    | 0.34739    |   0.0 |  0.85
Other   |            | 0.06522    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5458.00 ave        5458 max        5458 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136785.0 ave      136785 max      136785 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136785
Ave neighs/atom = 68.392500
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) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -8073.285    -8073.285    -8130.928    -8130.928    223.08443    223.08443    23637.347    23637.347   -4258.7289   -4258.7289 
    4000   -8069.7181   -8069.7181   -8132.5568   -8132.5568     243.1921     243.1921    23579.343    23579.343     1310.114     1310.114 
Loop time of 41.0967 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.102 ns/day, 11.416 hours/ns, 24.333 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    | 40.552     | 40.552     | 40.552     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12505    | 0.12505    | 0.12505    |   0.0 |  0.30
Output  | 0.0002311  | 0.0002311  | 0.0002311  |   0.0 |  0.00
Modify  | 0.35341    | 0.35341    | 0.35341    |   0.0 |  0.86
Other   |            | 0.066      |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5445.00 ave        5445 max        5445 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136900.0 ave      136900 max      136900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136900
Ave neighs/atom = 68.450000
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) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8069.7181   -8069.7181   -8132.5568   -8132.5568     243.1921     243.1921    23579.343    23579.343     1310.114     1310.114 
    5000   -8072.5402   -8072.5402   -8138.0042   -8138.0042    253.35277    253.35277    23597.444    23597.444   -276.40544   -276.40544 
Loop time of 40.5552 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.130 ns/day, 11.265 hours/ns, 24.658 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    | 40.017     | 40.017     | 40.017     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12315    | 0.12315    | 0.12315    |   0.0 |  0.30
Output  | 0.00015492 | 0.00015492 | 0.00015492 |   0.0 |  0.00
Modify  | 0.34906    | 0.34906    | 0.34906    |   0.0 |  0.86
Other   |            | 0.06588    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5456.00 ave        5456 max        5456 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137084.0 ave      137084 max      137084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137084
Ave neighs/atom = 68.542000
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 = 247.209044566702, Press = 855.527862875138
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8072.5402   -8072.5402   -8138.0042   -8138.0042    253.35277    253.35277    23597.444    23597.444   -276.40544   -276.40544 
    6000    -8071.505    -8071.505   -8133.3693   -8133.3693    239.42151    239.42151    23605.752    23605.752   -938.82101   -938.82101 
Loop time of 41.6397 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.075 ns/day, 11.567 hours/ns, 24.016 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    | 41.068     | 41.068     | 41.068     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12683    | 0.12683    | 0.12683    |   0.0 |  0.30
Output  | 0.00015653 | 0.00015653 | 0.00015653 |   0.0 |  0.00
Modify  | 0.37845    | 0.37845    | 0.37845    |   0.0 |  0.91
Other   |            | 0.06667    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5463.00 ave        5463 max        5463 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136812.0 ave      136812 max      136812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136812
Ave neighs/atom = 68.406000
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 = 252.769319266474, Press = -15.2393514019946
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -8071.505    -8071.505   -8133.3693   -8133.3693    239.42151    239.42151    23605.752    23605.752   -938.82101   -938.82101 
    7000   -8071.4004   -8071.4004   -8135.5262   -8135.5262     248.1732     248.1732    23571.812    23571.812    2284.0606    2284.0606 
Loop time of 41.2988 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.092 ns/day, 11.472 hours/ns, 24.214 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    | 40.734     | 40.734     | 40.734     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12586    | 0.12586    | 0.12586    |   0.0 |  0.30
Output  | 0.0001544  | 0.0001544  | 0.0001544  |   0.0 |  0.00
Modify  | 0.37304    | 0.37304    | 0.37304    |   0.0 |  0.90
Other   |            | 0.06622    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5451.00 ave        5451 max        5451 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136828.0 ave      136828 max      136828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136828
Ave neighs/atom = 68.414000
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 = 251.638617556053, Press = 19.3541891509696
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8071.4004   -8071.4004   -8135.5262   -8135.5262     248.1732     248.1732    23571.812    23571.812    2284.0606    2284.0606 
    8000   -8072.2826   -8072.2826    -8137.614    -8137.614    252.83905    252.83905    23606.454    23606.454   -1089.8617   -1089.8617 
Loop time of 42.7725 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.020 ns/day, 11.881 hours/ns, 23.379 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    | 42.181     | 42.181     | 42.181     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13148    | 0.13148    | 0.13148    |   0.0 |  0.31
Output  | 0.00023292 | 0.00023292 | 0.00023292 |   0.0 |  0.00
Modify  | 0.39393    | 0.39393    | 0.39393    |   0.0 |  0.92
Other   |            | 0.06615    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5463.00 ave        5463 max        5463 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136695.0 ave      136695 max      136695 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136695
Ave neighs/atom = 68.347500
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 = 252.079226198195, Press = 6.1908941592642
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8072.2826   -8072.2826    -8137.614    -8137.614    252.83905    252.83905    23606.454    23606.454   -1089.8617   -1089.8617 
    9000   -8068.7447   -8068.7447   -8137.5217   -8137.5217    266.17446    266.17446    23581.487    23581.487    1451.5157    1451.5157 
Loop time of 42.6939 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.024 ns/day, 11.859 hours/ns, 23.423 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    | 42.098     | 42.098     | 42.098     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13113    | 0.13113    | 0.13113    |   0.0 |  0.31
Output  | 0.00015589 | 0.00015589 | 0.00015589 |   0.0 |  0.00
Modify  | 0.39665    | 0.39665    | 0.39665    |   0.0 |  0.93
Other   |            | 0.06785    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5461.00 ave        5461 max        5461 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136728.0 ave      136728 max      136728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136728
Ave neighs/atom = 68.364000
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 = 252.347783716226, Press = -3.51545700184882
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8068.7447   -8068.7447   -8137.5217   -8137.5217    266.17446    266.17446    23581.487    23581.487    1451.5157    1451.5157 
   10000   -8071.5159   -8071.5159   -8136.0936   -8136.0936    249.92228    249.92228    23600.302    23600.302   -389.35058   -389.35058 
Loop time of 42.665 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.025 ns/day, 11.851 hours/ns, 23.438 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    | 42.076     | 42.076     | 42.076     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13028    | 0.13028    | 0.13028    |   0.0 |  0.31
Output  | 0.00015477 | 0.00015477 | 0.00015477 |   0.0 |  0.00
Modify  | 0.39191    | 0.39191    | 0.39191    |   0.0 |  0.92
Other   |            | 0.0669     |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5463.00 ave        5463 max        5463 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136766.0 ave      136766 max      136766 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136766
Ave neighs/atom = 68.383000
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 = 252.458609777189, Press = 7.88608608261218
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8071.5159   -8071.5159   -8136.0936   -8136.0936    249.92228    249.92228    23600.302    23600.302   -389.35058   -389.35058 
   11000   -8070.9143   -8070.9143   -8134.9259   -8134.9259     247.7313     247.7313    23594.478    23594.478   -60.808294   -60.808294 
Loop time of 42.9449 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.012 ns/day, 11.929 hours/ns, 23.286 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    | 42.345     | 42.345     | 42.345     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13147    | 0.13147    | 0.13147    |   0.0 |  0.31
Output  | 0.00015646 | 0.00015646 | 0.00015646 |   0.0 |  0.00
Modify  | 0.40021    | 0.40021    | 0.40021    |   0.0 |  0.93
Other   |            | 0.0681     |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5453.00 ave        5453 max        5453 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136817.0 ave      136817 max      136817 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136817
Ave neighs/atom = 68.408500
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 = 252.66287747861, Press = -1.54452073756402
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8070.9143   -8070.9143   -8134.9259   -8134.9259     247.7313     247.7313    23594.478    23594.478   -60.808294   -60.808294 
   12000   -8071.6684   -8071.6684   -8136.4811   -8136.4811      250.832      250.832    23598.095    23598.095   -196.55073   -196.55073 
Loop time of 41.5212 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.081 ns/day, 11.534 hours/ns, 24.084 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    | 40.953     | 40.953     | 40.953     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12688    | 0.12688    | 0.12688    |   0.0 |  0.31
Output  | 0.00015549 | 0.00015549 | 0.00015549 |   0.0 |  0.00
Modify  | 0.37519    | 0.37519    | 0.37519    |   0.0 |  0.90
Other   |            | 0.06611    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5451.00 ave        5451 max        5451 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136867.0 ave      136867 max      136867 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136867
Ave neighs/atom = 68.433500
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 = 252.533339486911, Press = 5.58605119722654
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8071.6684   -8071.6684   -8136.4811   -8136.4811      250.832      250.832    23598.095    23598.095   -196.55073   -196.55073 
   13000   -8069.7556   -8069.7556   -8137.2513   -8137.2513    261.21533    261.21533    23593.783    23593.783    234.23842    234.23842 
Loop time of 42.8632 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.016 ns/day, 11.906 hours/ns, 23.330 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    | 42.27      | 42.27      | 42.27      |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13027    | 0.13027    | 0.13027    |   0.0 |  0.30
Output  | 0.00015577 | 0.00015577 | 0.00015577 |   0.0 |  0.00
Modify  | 0.39661    | 0.39661    | 0.39661    |   0.0 |  0.93
Other   |            | 0.06655    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5450.00 ave        5450 max        5450 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136836.0 ave      136836 max      136836 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136836
Ave neighs/atom = 68.418000
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 = 252.789157861698, Press = -3.29402554525148
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8069.7556   -8069.7556   -8137.2513   -8137.2513    261.21533    261.21533    23593.783    23593.783    234.23842    234.23842 
   14000   -8071.0053   -8071.0053   -8137.8941   -8137.8941    258.86673    258.86673    23574.162    23574.162    1888.6484    1888.6484 
Loop time of 42.415 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.037 ns/day, 11.782 hours/ns, 23.577 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    | 41.829     | 41.829     | 41.829     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12913    | 0.12913    | 0.12913    |   0.0 |  0.30
Output  | 0.00015457 | 0.00015457 | 0.00015457 |   0.0 |  0.00
Modify  | 0.3906     | 0.3906     | 0.3906     |   0.0 |  0.92
Other   |            | 0.06653    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5462.00 ave        5462 max        5462 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136819.0 ave      136819 max      136819 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136819
Ave neighs/atom = 68.409500
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 = 252.776991535226, Press = 8.68053864505199
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8071.0053   -8071.0053   -8137.8941   -8137.8941    258.86673    258.86673    23574.162    23574.162    1888.6484    1888.6484 
   15000   -8071.2272   -8071.2272   -8135.7307   -8135.7307    249.63498    249.63498    23628.448    23628.448   -2992.9728   -2992.9728 
Loop time of 43.1774 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.001 ns/day, 11.994 hours/ns, 23.160 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    | 42.578     | 42.578     | 42.578     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13291    | 0.13291    | 0.13291    |   0.0 |  0.31
Output  | 0.00015198 | 0.00015198 | 0.00015198 |   0.0 |  0.00
Modify  | 0.3997     | 0.3997     | 0.3997     |   0.0 |  0.93
Other   |            | 0.06705    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5465.00 ave        5465 max        5465 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136717.0 ave      136717 max      136717 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136717
Ave neighs/atom = 68.358500
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 = 252.87869032615, Press = -2.97626500735842
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8071.2272   -8071.2272   -8135.7307   -8135.7307    249.63498    249.63498    23628.448    23628.448   -2992.9728   -2992.9728 
   16000   -8070.6426   -8070.6426   -8134.6864   -8134.6864    247.85615    247.85615    23571.267    23571.267    2071.1002    2071.1002 
Loop time of 42.5088 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.033 ns/day, 11.808 hours/ns, 23.525 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    | 41.92      | 41.92      | 41.92      |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12968    | 0.12968    | 0.12968    |   0.0 |  0.31
Output  | 0.00015312 | 0.00015312 | 0.00015312 |   0.0 |  0.00
Modify  | 0.39304    | 0.39304    | 0.39304    |   0.0 |  0.92
Other   |            | 0.06621    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5431.00 ave        5431 max        5431 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136774.0 ave      136774 max      136774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136774
Ave neighs/atom = 68.387000
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 = 252.884909159541, Press = 2.028921915693
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8070.6426   -8070.6426   -8134.6864   -8134.6864    247.85615    247.85615    23571.267    23571.267    2071.1002    2071.1002 
   17000   -8078.0245   -8078.0245    -8139.102    -8139.102    236.37609    236.37609    23600.508    23600.508   -863.25401   -863.25401 
Loop time of 42.9329 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.012 ns/day, 11.926 hours/ns, 23.292 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    | 42.336     | 42.336     | 42.336     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13213    | 0.13213    | 0.13213    |   0.0 |  0.31
Output  | 0.00015756 | 0.00015756 | 0.00015756 |   0.0 |  0.00
Modify  | 0.39786    | 0.39786    | 0.39786    |   0.0 |  0.93
Other   |            | 0.06714    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5465.00 ave        5465 max        5465 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136849.0 ave      136849 max      136849 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136849
Ave neighs/atom = 68.424500
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 = 252.74233514105, Press = 1.78332138502788
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8078.0245   -8078.0245    -8139.102    -8139.102    236.37609    236.37609    23600.508    23600.508   -863.25401   -863.25401 
   18000   -8071.5091   -8071.5091    -8132.892    -8132.892     237.5584     237.5584    23596.264    23596.264   -43.204457   -43.204457 
Loop time of 41.8323 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.065 ns/day, 11.620 hours/ns, 23.905 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    | 41.259     | 41.259     | 41.259     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12803    | 0.12803    | 0.12803    |   0.0 |  0.31
Output  | 0.00015547 | 0.00015547 | 0.00015547 |   0.0 |  0.00
Modify  | 0.37906    | 0.37906    | 0.37906    |   0.0 |  0.91
Other   |            | 0.06572    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5456.00 ave        5456 max        5456 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136722.0 ave      136722 max      136722 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136722
Ave neighs/atom = 68.361000
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 = 252.606054182919, Press = -1.14478446055345
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8071.5091   -8071.5091    -8132.892    -8132.892     237.5584     237.5584    23596.264    23596.264   -43.204457   -43.204457 
   19000   -8072.1793   -8072.1793   -8135.5441   -8135.5441    245.22822    245.22822    23573.059    23573.059     2063.784     2063.784 
Loop time of 42.8378 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.017 ns/day, 11.899 hours/ns, 23.344 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    | 42.241     | 42.241     | 42.241     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13112    | 0.13112    | 0.13112    |   0.0 |  0.31
Output  | 0.00019061 | 0.00019061 | 0.00019061 |   0.0 |  0.00
Modify  | 0.3994     | 0.3994     | 0.3994     |   0.0 |  0.93
Other   |            | 0.06643    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5462.00 ave        5462 max        5462 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136918.0 ave      136918 max      136918 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136918
Ave neighs/atom = 68.459000
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 = 252.633718538015, Press = 4.0177710861583
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8072.1793   -8072.1793   -8135.5441   -8135.5441    245.22822    245.22822    23573.059    23573.059     2063.784     2063.784 
   20000   -8070.8313   -8070.8313   -8138.3955   -8138.3955    261.48047    261.48047    23655.585    23655.585   -5373.0795   -5373.0795 
Loop time of 41.9368 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.060 ns/day, 11.649 hours/ns, 23.845 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    | 41.357     | 41.357     | 41.357     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12879    | 0.12879    | 0.12879    |   0.0 |  0.31
Output  | 0.00015241 | 0.00015241 | 0.00015241 |   0.0 |  0.00
Modify  | 0.38489    | 0.38489    | 0.38489    |   0.0 |  0.92
Other   |            | 0.06585    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5461.00 ave        5461 max        5461 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136838.0 ave      136838 max      136838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136838
Ave neighs/atom = 68.419000
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 = 252.643062820797, Press = -0.161491853703949
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8070.8313   -8070.8313   -8138.3955   -8138.3955    261.48047    261.48047    23655.585    23655.585   -5373.0795   -5373.0795 
   21000    -8071.044    -8071.044   -8139.0692   -8139.0692    263.26436    263.26436    23557.849    23557.849    3571.1677    3571.1677 
Loop time of 41.7116 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.071 ns/day, 11.587 hours/ns, 23.974 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    | 41.138     | 41.138     | 41.138     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12745    | 0.12745    | 0.12745    |   0.0 |  0.31
Output  | 0.00015435 | 0.00015435 | 0.00015435 |   0.0 |  0.00
Modify  | 0.38003    | 0.38003    | 0.38003    |   0.0 |  0.91
Other   |            | 0.06601    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5461.00 ave        5461 max        5461 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136665.0 ave      136665 max      136665 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136665
Ave neighs/atom = 68.332500
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 = 252.646813066334, Press = 0.203965718829055
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -8071.044    -8071.044   -8139.0692   -8139.0692    263.26436    263.26436    23557.849    23557.849    3571.1677    3571.1677 
   22000   -8068.9716   -8068.9716   -8136.0585   -8136.0585      259.633      259.633    23607.401    23607.401   -1073.4937   -1073.4937 
Loop time of 42.8861 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.015 ns/day, 11.913 hours/ns, 23.318 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    | 42.289     | 42.289     | 42.289     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13172    | 0.13172    | 0.13172    |   0.0 |  0.31
Output  | 0.00022837 | 0.00022837 | 0.00022837 |   0.0 |  0.00
Modify  | 0.39858    | 0.39858    | 0.39858    |   0.0 |  0.93
Other   |            | 0.06647    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5466.00 ave        5466 max        5466 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136752.0 ave      136752 max      136752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136752
Ave neighs/atom = 68.376000
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 = 252.603365100284, Press = 3.19506412774856
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8068.9716   -8068.9716   -8136.0585   -8136.0585      259.633      259.633    23607.401    23607.401   -1073.4937   -1073.4937 
   23000   -8071.1847   -8071.1847   -8137.3516   -8137.3516    256.07257    256.07257    23594.652    23594.652   -16.251205   -16.251205 
Loop time of 41.698 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.072 ns/day, 11.583 hours/ns, 23.982 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    | 41.123     | 41.123     | 41.123     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12789    | 0.12789    | 0.12789    |   0.0 |  0.31
Output  | 0.00015305 | 0.00015305 | 0.00015305 |   0.0 |  0.00
Modify  | 0.38143    | 0.38143    | 0.38143    |   0.0 |  0.91
Other   |            | 0.06597    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5453.00 ave        5453 max        5453 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136770.0 ave      136770 max      136770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136770
Ave neighs/atom = 68.385000
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 = 252.749826811244, Press = -1.6546041425431
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -8071.1847   -8071.1847   -8137.3516   -8137.3516    256.07257    256.07257    23594.652    23594.652   -16.251205   -16.251205 
   24000    -8069.133    -8069.133   -8134.8534   -8134.8534    254.34458    254.34458    23589.939    23589.939     488.5463     488.5463 
Loop time of 42.9009 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.014 ns/day, 11.917 hours/ns, 23.310 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    | 42.307     | 42.307     | 42.307     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13129    | 0.13129    | 0.13129    |   0.0 |  0.31
Output  | 0.00018741 | 0.00018741 | 0.00018741 |   0.0 |  0.00
Modify  | 0.39642    | 0.39642    | 0.39642    |   0.0 |  0.92
Other   |            | 0.06647    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5458.00 ave        5458 max        5458 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136732.0 ave      136732 max      136732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136732
Ave neighs/atom = 68.366000
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 = 252.81762900894, Press = 2.37215997814074
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000    -8069.133    -8069.133   -8134.8534   -8134.8534    254.34458    254.34458    23589.939    23589.939     488.5463     488.5463 
   25000   -8073.0857   -8073.0857   -8137.1941   -8137.1941    248.10608    248.10608    23607.867    23607.867   -1299.6058   -1299.6058 
Loop time of 41.8066 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.067 ns/day, 11.613 hours/ns, 23.920 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    | 41.229     | 41.229     | 41.229     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12853    | 0.12853    | 0.12853    |   0.0 |  0.31
Output  | 0.00015445 | 0.00015445 | 0.00015445 |   0.0 |  0.00
Modify  | 0.38274    | 0.38274    | 0.38274    |   0.0 |  0.92
Other   |            | 0.06592    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5457.00 ave        5457 max        5457 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136798.0 ave      136798 max      136798 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136798
Ave neighs/atom = 68.399000
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 = 252.795295165836, Press = -0.491908172580215
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -8073.0857   -8073.0857   -8137.1941   -8137.1941    248.10608    248.10608    23607.867    23607.867   -1299.6058   -1299.6058 
   26000   -8069.7083   -8069.7083   -8135.6944   -8135.6944    255.37294    255.37294    23567.403    23567.403    2645.6904    2645.6904 
Loop time of 42.2981 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.043 ns/day, 11.749 hours/ns, 23.642 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    | 41.714     | 41.714     | 41.714     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12943    | 0.12943    | 0.12943    |   0.0 |  0.31
Output  | 0.00023431 | 0.00023431 | 0.00023431 |   0.0 |  0.00
Modify  | 0.38851    | 0.38851    | 0.38851    |   0.0 |  0.92
Other   |            | 0.06639    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5443.00 ave        5443 max        5443 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136703.0 ave      136703 max      136703 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136703
Ave neighs/atom = 68.351500
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 = 252.77212611342, Press = 2.03606143810348
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -8069.7083   -8069.7083   -8135.6944   -8135.6944    255.37294    255.37294    23567.403    23567.403    2645.6904    2645.6904 
   27000   -8072.7905   -8072.7905   -8138.0865   -8138.0865    252.70249    252.70249    23632.452    23632.452   -3549.9761   -3549.9761 
Loop time of 42.1944 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.048 ns/day, 11.721 hours/ns, 23.700 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    | 41.61      | 41.61      | 41.61      |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12958    | 0.12958    | 0.12958    |   0.0 |  0.31
Output  | 0.00015543 | 0.00015543 | 0.00015543 |   0.0 |  0.00
Modify  | 0.38788    | 0.38788    | 0.38788    |   0.0 |  0.92
Other   |            | 0.06671    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5437.00 ave        5437 max        5437 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136908.0 ave      136908 max      136908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136908
Ave neighs/atom = 68.454000
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 = 252.741679560421, Press = 1.60760673567517
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -8072.7905   -8072.7905   -8138.0865   -8138.0865    252.70249    252.70249    23632.452    23632.452   -3549.9761   -3549.9761 
   28000   -8067.2225   -8067.2225   -8137.4611   -8137.4611     271.8307     271.8307    23577.305    23577.305     1915.994     1915.994 
Loop time of 43.2537 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.998 ns/day, 12.015 hours/ns, 23.119 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    | 42.652     | 42.652     | 42.652     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13312    | 0.13312    | 0.13312    |   0.0 |  0.31
Output  | 0.00015621 | 0.00015621 | 0.00015621 |   0.0 |  0.00
Modify  | 0.4011     | 0.4011     | 0.4011     |   0.0 |  0.93
Other   |            | 0.06707    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5462.00 ave        5462 max        5462 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136646.0 ave      136646 max      136646 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136646
Ave neighs/atom = 68.323000
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 = 252.824231833107, Press = -0.811825070752873
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -8067.2225   -8067.2225   -8137.4611   -8137.4611     271.8307     271.8307    23577.305    23577.305     1915.994     1915.994 
   29000   -8073.2417   -8073.2417   -8137.2947   -8137.2947    247.89152    247.89152    23589.593    23589.593    489.30939    489.30939 
Loop time of 42.9142 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.013 ns/day, 11.921 hours/ns, 23.302 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    | 42.317     | 42.317     | 42.317     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13248    | 0.13248    | 0.13248    |   0.0 |  0.31
Output  | 0.00015144 | 0.00015144 | 0.00015144 |   0.0 |  0.00
Modify  | 0.39777    | 0.39777    | 0.39777    |   0.0 |  0.93
Other   |            | 0.06691    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5459.00 ave        5459 max        5459 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136777.0 ave      136777 max      136777 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136777
Ave neighs/atom = 68.388500
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 = 252.864739576858, Press = 2.28615831046287
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -8073.2417   -8073.2417   -8137.2947   -8137.2947    247.89152    247.89152    23589.593    23589.593    489.30939    489.30939 
   30000   -8070.6935   -8070.6935    -8137.235    -8137.235    257.52227    257.52227    23600.317    23600.317   -337.80454   -337.80454 
Loop time of 41.5346 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.080 ns/day, 11.537 hours/ns, 24.076 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    | 40.964     | 40.964     | 40.964     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12613    | 0.12613    | 0.12613    |   0.0 |  0.30
Output  | 0.00019063 | 0.00019063 | 0.00019063 |   0.0 |  0.00
Modify  | 0.37882    | 0.37882    | 0.37882    |   0.0 |  0.91
Other   |            | 0.06557    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5459.00 ave        5459 max        5459 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136774.0 ave      136774 max      136774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136774
Ave neighs/atom = 68.387000
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 = 252.800107671882, Press = 0.375489469422754
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -8070.6935   -8070.6935    -8137.235    -8137.235    257.52227    257.52227    23600.317    23600.317   -337.80454   -337.80454 
   31000   -8072.7272   -8072.7272   -8138.7092   -8138.7092    255.35724    255.35724    23588.835    23588.835    543.34183    543.34183 
Loop time of 43.4473 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.989 ns/day, 12.069 hours/ns, 23.016 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    | 42.842     | 42.842     | 42.842     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13418    | 0.13418    | 0.13418    |   0.0 |  0.31
Output  | 0.00015571 | 0.00015571 | 0.00015571 |   0.0 |  0.00
Modify  | 0.40493    | 0.40493    | 0.40493    |   0.0 |  0.93
Other   |            | 0.06651    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5470.00 ave        5470 max        5470 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136680.0 ave      136680 max      136680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136680
Ave neighs/atom = 68.340000
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 = 252.77378854982, Press = 0.771235521028912
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -8072.7272   -8072.7272   -8138.7092   -8138.7092    255.35724    255.35724    23588.835    23588.835    543.34183    543.34183 
   32000   -8070.9944   -8070.9944   -8138.7223   -8138.7223    262.11403    262.11403    23600.672    23600.672   -562.42953   -562.42953 
Loop time of 41.2884 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.093 ns/day, 11.469 hours/ns, 24.220 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    | 40.722     | 40.722     | 40.722     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12671    | 0.12671    | 0.12671    |   0.0 |  0.31
Output  | 0.00015599 | 0.00015599 | 0.00015599 |   0.0 |  0.00
Modify  | 0.37392    | 0.37392    | 0.37392    |   0.0 |  0.91
Other   |            | 0.06571    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5460.00 ave        5460 max        5460 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136701.0 ave      136701 max      136701 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136701
Ave neighs/atom = 68.350500
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 = 252.808567008208, Press = 0.41920235220145
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -8070.9944   -8070.9944   -8138.7223   -8138.7223    262.11403    262.11403    23600.672    23600.672   -562.42953   -562.42953 
   33000    -8072.038    -8072.038   -8138.5817   -8138.5817    257.53101    257.53101    23592.024    23592.024    261.79855    261.79855 
Loop time of 42.3209 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.042 ns/day, 11.756 hours/ns, 23.629 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    | 41.737     | 41.737     | 41.737     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12894    | 0.12894    | 0.12894    |   0.0 |  0.30
Output  | 0.0001564  | 0.0001564  | 0.0001564  |   0.0 |  0.00
Modify  | 0.38972    | 0.38972    | 0.38972    |   0.0 |  0.92
Other   |            | 0.06543    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5455.00 ave        5455 max        5455 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136701.0 ave      136701 max      136701 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136701
Ave neighs/atom = 68.350500
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 = 252.830551659919, Press = 0.491240275697531
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000    -8072.038    -8072.038   -8138.5817   -8138.5817    257.53101    257.53101    23592.024    23592.024    261.79855    261.79855 
   34000   -8069.4801   -8069.4801   -8137.2958   -8137.2958    262.45402    262.45402    23596.008    23596.008   -144.33503   -144.33503 
Loop time of 42.431 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.036 ns/day, 11.786 hours/ns, 23.568 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    | 41.846     | 41.846     | 41.846     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12901    | 0.12901    | 0.12901    |   0.0 |  0.30
Output  | 0.00015479 | 0.00015479 | 0.00015479 |   0.0 |  0.00
Modify  | 0.38991    | 0.38991    | 0.38991    |   0.0 |  0.92
Other   |            | 0.06606    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5455.00 ave        5455 max        5455 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136764.0 ave      136764 max      136764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136764
Ave neighs/atom = 68.382000
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 = 252.853783661959, Press = 0.637285641261575
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -8069.4801   -8069.4801   -8137.2958   -8137.2958    262.45402    262.45402    23596.008    23596.008   -144.33503   -144.33503 
   35000   -8073.1486   -8073.1486   -8140.2855   -8140.2855    259.82687    259.82687    23595.632    23595.632   -150.92132   -150.92132 
Loop time of 41.4165 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.086 ns/day, 11.505 hours/ns, 24.145 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    | 40.844     | 40.844     | 40.844     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12619    | 0.12619    | 0.12619    |   0.0 |  0.30
Output  | 0.00018885 | 0.00018885 | 0.00018885 |   0.0 |  0.00
Modify  | 0.37942    | 0.37942    | 0.37942    |   0.0 |  0.92
Other   |            | 0.06671    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5461.00 ave        5461 max        5461 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136781.0 ave      136781 max      136781 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136781
Ave neighs/atom = 68.390500
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 = 252.864992796309, Press = 0.741708448266984
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -8073.1486   -8073.1486   -8140.2855   -8140.2855    259.82687    259.82687    23595.632    23595.632   -150.92132   -150.92132 
   36000   -8070.5678   -8070.5678   -8137.2224   -8137.2224       257.96       257.96    23598.446    23598.446   -496.88189   -496.88189 
Loop time of 42.3277 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.041 ns/day, 11.758 hours/ns, 23.625 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    | 41.738     | 41.738     | 41.738     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1299     | 0.1299     | 0.1299     |   0.0 |  0.31
Output  | 0.00015432 | 0.00015432 | 0.00015432 |   0.0 |  0.00
Modify  | 0.39215    | 0.39215    | 0.39215    |   0.0 |  0.93
Other   |            | 0.06708    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5461.00 ave        5461 max        5461 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136658.0 ave      136658 max      136658 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136658
Ave neighs/atom = 68.329000
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 = 252.824094022738, Press = -0.0594650541928053
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -8070.5678   -8070.5678   -8137.2224   -8137.2224       257.96       257.96    23598.446    23598.446   -496.88189   -496.88189 
   37000   -8074.0877   -8074.0877   -8136.9877   -8136.9877    243.42927    243.42927    23585.195    23585.195    782.43571    782.43571 
Loop time of 41.5438 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.080 ns/day, 11.540 hours/ns, 24.071 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    | 40.972     | 40.972     | 40.972     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12597    | 0.12597    | 0.12597    |   0.0 |  0.30
Output  | 0.00015445 | 0.00015445 | 0.00015445 |   0.0 |  0.00
Modify  | 0.37918    | 0.37918    | 0.37918    |   0.0 |  0.91
Other   |            | 0.06611    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5442.00 ave        5442 max        5442 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136789.0 ave      136789 max      136789 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136789
Ave neighs/atom = 68.394500
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 = 252.766471070877, Press = 1.01682767371913
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -8074.0877   -8074.0877   -8136.9877   -8136.9877    243.42927    243.42927    23585.195    23585.195    782.43571    782.43571 
   38000   -8072.0957   -8072.0957   -8137.0853   -8137.0853    251.51661    251.51661    23613.567    23613.567   -1612.7555   -1612.7555 
Loop time of 41.7913 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.067 ns/day, 11.609 hours/ns, 23.928 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    | 41.217     | 41.217     | 41.217     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12708    | 0.12708    | 0.12708    |   0.0 |  0.30
Output  | 0.00015317 | 0.00015317 | 0.00015317 |   0.0 |  0.00
Modify  | 0.38052    | 0.38052    | 0.38052    |   0.0 |  0.91
Other   |            | 0.06637    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5456.00 ave        5456 max        5456 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136762.0 ave      136762 max      136762 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136762
Ave neighs/atom = 68.381000
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 = 252.793064924144, Press = -0.398842656560498
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -8072.0957   -8072.0957   -8137.0853   -8137.0853    251.51661    251.51661    23613.567    23613.567   -1612.7555   -1612.7555 
   39000   -8068.6869   -8068.6869   -8136.5021   -8136.5021    262.45191    262.45191    23568.956    23568.956    2474.1735    2474.1735 
Loop time of 41.8674 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.064 ns/day, 11.630 hours/ns, 23.885 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    | 41.29      | 41.29      | 41.29      |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12791    | 0.12791    | 0.12791    |   0.0 |  0.31
Output  | 0.00019066 | 0.00019066 | 0.00019066 |   0.0 |  0.00
Modify  | 0.38265    | 0.38265    | 0.38265    |   0.0 |  0.91
Other   |            | 0.06654    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5455.00 ave        5455 max        5455 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136770.0 ave      136770 max      136770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136770
Ave neighs/atom = 68.385000
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 = 252.841242666337, Press = 0.0642439780391588
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -8068.6869   -8068.6869   -8136.5021   -8136.5021    262.45191    262.45191    23568.956    23568.956    2474.1735    2474.1735 
   40000   -8072.9286   -8072.9286   -8139.9306   -8139.9306    259.30461    259.30461    23616.422    23616.422   -2033.5444   -2033.5444 
Loop time of 40.9743 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.109 ns/day, 11.382 hours/ns, 24.406 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    | 40.411     | 40.411     | 40.411     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12501    | 0.12501    | 0.12501    |   0.0 |  0.31
Output  | 0.00019176 | 0.00019176 | 0.00019176 |   0.0 |  0.00
Modify  | 0.37177    | 0.37177    | 0.37177    |   0.0 |  0.91
Other   |            | 0.06605    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5459.00 ave        5459 max        5459 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136887.0 ave      136887 max      136887 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136887
Ave neighs/atom = 68.443500
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 = 252.882243883579, Press = 1.34553715604391
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -8072.9286   -8072.9286   -8139.9306   -8139.9306    259.30461    259.30461    23616.422    23616.422   -2033.5444   -2033.5444 
   41000   -8067.8543   -8067.8543   -8135.0572   -8135.0572    260.08209    260.08209    23591.698    23591.698    419.67307    419.67307 
Loop time of 43.2653 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.997 ns/day, 12.018 hours/ns, 23.113 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    | 42.657     | 42.657     | 42.657     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13345    | 0.13345    | 0.13345    |   0.0 |  0.31
Output  | 0.00015181 | 0.00015181 | 0.00015181 |   0.0 |  0.00
Modify  | 0.40704    | 0.40704    | 0.40704    |   0.0 |  0.94
Other   |            | 0.06765    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5457.00 ave        5457 max        5457 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136698.0 ave      136698 max      136698 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136698
Ave neighs/atom = 68.349000
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 = 252.944529489208, Press = -1.26633130822062
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -8067.8543   -8067.8543   -8135.0572   -8135.0572    260.08209    260.08209    23591.698    23591.698    419.67307    419.67307 
   42000   -8071.1433   -8071.1433   -8136.8397   -8136.8397    254.25219    254.25219    23584.994    23584.994    916.71924    916.71924 
Loop time of 41.2464 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.095 ns/day, 11.457 hours/ns, 24.245 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    | 40.679     | 40.679     | 40.679     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12582    | 0.12582    | 0.12582    |   0.0 |  0.31
Output  | 0.00015445 | 0.00015445 | 0.00015445 |   0.0 |  0.00
Modify  | 0.37488    | 0.37488    | 0.37488    |   0.0 |  0.91
Other   |            | 0.06616    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5437.00 ave        5437 max        5437 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136829.0 ave      136829 max      136829 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136829
Ave neighs/atom = 68.414500
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 = 252.968847827081, Press = 1.52319369688947
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000   -8071.1433   -8071.1433   -8136.8397   -8136.8397    254.25219    254.25219    23584.994    23584.994    916.71924    916.71924 
   43000   -8071.3008   -8071.3008   -8138.5937   -8138.5937    260.43055    260.43055    23607.457    23607.457   -1024.1795   -1024.1795 
Loop time of 41.5335 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.080 ns/day, 11.537 hours/ns, 24.077 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    | 40.961     | 40.961     | 40.961     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12772    | 0.12772    | 0.12772    |   0.0 |  0.31
Output  | 0.00015591 | 0.00015591 | 0.00015591 |   0.0 |  0.00
Modify  | 0.37845    | 0.37845    | 0.37845    |   0.0 |  0.91
Other   |            | 0.06584    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5464.00 ave        5464 max        5464 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136815.0 ave      136815 max      136815 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136815
Ave neighs/atom = 68.407500
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 = 252.987966297771, Press = -0.483440838431922
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   43000   -8071.3008   -8071.3008   -8138.5937   -8138.5937    260.43055    260.43055    23607.457    23607.457   -1024.1795   -1024.1795 
   44000   -8067.9061   -8067.9061   -8133.2138   -8133.2138     252.7474     252.7474    23575.161    23575.161    1889.0069    1889.0069 
Loop time of 41.5972 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.077 ns/day, 11.555 hours/ns, 24.040 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    | 41.023     | 41.023     | 41.023     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12713    | 0.12713    | 0.12713    |   0.0 |  0.31
Output  | 0.00015473 | 0.00015473 | 0.00015473 |   0.0 |  0.00
Modify  | 0.38085    | 0.38085    | 0.38085    |   0.0 |  0.92
Other   |            | 0.06643    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5460.00 ave        5460 max        5460 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136704.0 ave      136704 max      136704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136704
Ave neighs/atom = 68.352000
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 = 253.028018614388, Press = 0.342099489053857
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   44000   -8067.9061   -8067.9061   -8133.2138   -8133.2138     252.7474     252.7474    23575.161    23575.161    1889.0069    1889.0069 
   45000   -8071.7435   -8071.7435   -8136.6452   -8136.6452    251.17624    251.17624    23616.538    23616.538   -2124.5772   -2124.5772 
Loop time of 40.9307 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.111 ns/day, 11.370 hours/ns, 24.432 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    | 40.369     | 40.369     | 40.369     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12455    | 0.12455    | 0.12455    |   0.0 |  0.30
Output  | 0.0001485  | 0.0001485  | 0.0001485  |   0.0 |  0.00
Modify  | 0.37097    | 0.37097    | 0.37097    |   0.0 |  0.91
Other   |            | 0.06623    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5452.00 ave        5452 max        5452 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136936.0 ave      136936 max      136936 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136936
Ave neighs/atom = 68.468000
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 = 253.068509583492, Press = 0.533450815164396
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   45000   -8071.7435   -8071.7435   -8136.6452   -8136.6452    251.17624    251.17624    23616.538    23616.538   -2124.5772   -2124.5772 
   46000   -8068.6284   -8068.6284   -8136.3227   -8136.3227    261.98416    261.98416    23577.298    23577.298    1696.7889    1696.7889 
Loop time of 42.1436 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.050 ns/day, 11.707 hours/ns, 23.728 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    | 41.563     | 41.563     | 41.563     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12887    | 0.12887    | 0.12887    |   0.0 |  0.31
Output  | 0.00016206 | 0.00016206 | 0.00016206 |   0.0 |  0.00
Modify  | 0.38542    | 0.38542    | 0.38542    |   0.0 |  0.91
Other   |            | 0.06608    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5447.00 ave        5447 max        5447 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136768.0 ave      136768 max      136768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136768
Ave neighs/atom = 68.384000
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 = 253.117437904201, Press = -1.74051343799312
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   46000   -8068.6284   -8068.6284   -8136.3227   -8136.3227    261.98416    261.98416    23577.298    23577.298    1696.7889    1696.7889 
   47000   -8069.9895   -8069.9895   -8134.2754   -8134.2754    248.79305    248.79305    23586.701    23586.701    704.54117    704.54117 
Loop time of 41.4457 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.085 ns/day, 11.513 hours/ns, 24.128 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    | 40.876     | 40.876     | 40.876     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1261     | 0.1261     | 0.1261     |   0.0 |  0.30
Output  | 0.00015768 | 0.00015768 | 0.00015768 |   0.0 |  0.00
Modify  | 0.37646    | 0.37646    | 0.37646    |   0.0 |  0.91
Other   |            | 0.06692    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5458.00 ave        5458 max        5458 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136883.0 ave      136883 max      136883 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136883
Ave neighs/atom = 68.441500
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 = 253.100809962205, Press = 2.03346067225852
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   47000   -8069.9895   -8069.9895   -8134.2754   -8134.2754    248.79305    248.79305    23586.701    23586.701    704.54117    704.54117 
   48000   -8072.1867   -8072.1867   -8138.1489   -8138.1489    255.28065    255.28065     23606.32     23606.32   -1122.1472   -1122.1472 
Loop time of 40.4162 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.138 ns/day, 11.227 hours/ns, 24.743 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    | 39.863     | 39.863     | 39.863     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12259    | 0.12259    | 0.12259    |   0.0 |  0.30
Output  | 0.00015435 | 0.00015435 | 0.00015435 |   0.0 |  0.00
Modify  | 0.36421    | 0.36421    | 0.36421    |   0.0 |  0.90
Other   |            | 0.06618    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5453.00 ave        5453 max        5453 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136910.0 ave      136910 max      136910 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136910
Ave neighs/atom = 68.455000
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 = 253.110252589376, Press = -0.310900818482746
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   48000   -8072.1867   -8072.1867   -8138.1489   -8138.1489    255.28065    255.28065     23606.32     23606.32   -1122.1472   -1122.1472 
   49000   -8069.4804   -8069.4804   -8136.1374   -8136.1374    257.96941    257.96941    23580.943    23580.943    1403.8386    1403.8386 
Loop time of 41.6002 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.077 ns/day, 11.556 hours/ns, 24.038 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    | 41.029     | 41.029     | 41.029     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12699    | 0.12699    | 0.12699    |   0.0 |  0.31
Output  | 0.00024447 | 0.00024447 | 0.00024447 |   0.0 |  0.00
Modify  | 0.37727    | 0.37727    | 0.37727    |   0.0 |  0.91
Other   |            | 0.06656    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5463.00 ave        5463 max        5463 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136706.0 ave      136706 max      136706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136706
Ave neighs/atom = 68.353000
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 = 253.120246783295, Press = 0.600762368231311
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   49000   -8069.4804   -8069.4804   -8136.1374   -8136.1374    257.96941    257.96941    23580.943    23580.943    1403.8386    1403.8386 
   50000   -8074.5292   -8074.5292   -8137.7197   -8137.7197    244.55402    244.55402    23606.706    23606.706   -1175.2628   -1175.2628 
Loop time of 41.6654 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.074 ns/day, 11.574 hours/ns, 24.001 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    | 41.094     | 41.094     | 41.094     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1266     | 0.1266     | 0.1266     |   0.0 |  0.30
Output  | 0.00015537 | 0.00015537 | 0.00015537 |   0.0 |  0.00
Modify  | 0.37924    | 0.37924    | 0.37924    |   0.0 |  0.91
Other   |            | 0.06584    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5442.00 ave        5442 max        5442 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136804.0 ave      136804 max      136804 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136804
Ave neighs/atom = 68.402000
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 = 253.104953646229, Press = 0.333506563487733
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   50000   -8074.5292   -8074.5292   -8137.7197   -8137.7197    244.55402    244.55402    23606.706    23606.706   -1175.2628   -1175.2628 
   51000   -8070.7813   -8070.7813   -8136.6786   -8136.6786    255.02943    255.02943    23575.172    23575.172    1909.6294    1909.6294 
Loop time of 41.0105 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.107 ns/day, 11.392 hours/ns, 24.384 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    | 40.448     | 40.448     | 40.448     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12586    | 0.12586    | 0.12586    |   0.0 |  0.31
Output  | 0.00019713 | 0.00019713 | 0.00019713 |   0.0 |  0.00
Modify  | 0.37099    | 0.37099    | 0.37099    |   0.0 |  0.90
Other   |            | 0.06584    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5453.00 ave        5453 max        5453 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136690.0 ave      136690 max      136690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136690
Ave neighs/atom = 68.345000
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 = 253.063186406266, Press = -0.800378606711827
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   51000   -8070.7813   -8070.7813   -8136.6786   -8136.6786    255.02943    255.02943    23575.172    23575.172    1909.6294    1909.6294 
   52000   -8070.5272   -8070.5272   -8135.1644   -8135.1644    250.15263    250.15263    23589.428    23589.428    608.66782    608.66782 
Loop time of 40.917 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.112 ns/day, 11.366 hours/ns, 24.440 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    | 40.354     | 40.354     | 40.354     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12482    | 0.12482    | 0.12482    |   0.0 |  0.31
Output  | 0.00015493 | 0.00015493 | 0.00015493 |   0.0 |  0.00
Modify  | 0.3719     | 0.3719     | 0.3719     |   0.0 |  0.91
Other   |            | 0.06598    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5456.00 ave        5456 max        5456 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136813.0 ave      136813 max      136813 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136813
Ave neighs/atom = 68.406500
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 = 253.058138698358, Press = 1.99598020552758
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   52000   -8070.5272   -8070.5272   -8135.1644   -8135.1644    250.15263    250.15263    23589.428    23589.428    608.66782    608.66782 
   53000   -8074.4343   -8074.4343   -8136.5489   -8136.5489    240.38983    240.38983    23614.887    23614.887   -1970.7651   -1970.7651 
Loop time of 41.5308 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.080 ns/day, 11.536 hours/ns, 24.079 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    | 40.963     | 40.963     | 40.963     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12582    | 0.12582    | 0.12582    |   0.0 |  0.30
Output  | 0.00015806 | 0.00015806 | 0.00015806 |   0.0 |  0.00
Modify  | 0.37529    | 0.37529    | 0.37529    |   0.0 |  0.90
Other   |            | 0.06627    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5452.00 ave        5452 max        5452 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136844.0 ave      136844 max      136844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136844
Ave neighs/atom = 68.422000
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 = 253.02915775588, Press = -0.898288028187733
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   53000   -8074.4343   -8074.4343   -8136.5489   -8136.5489    240.38983    240.38983    23614.887    23614.887   -1970.7651   -1970.7651 
   54000   -8069.7184   -8069.7184   -8134.3183   -8134.3183    250.00845    250.00845    23580.175    23580.175    1265.3267    1265.3267 
Loop time of 40.674 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.124 ns/day, 11.298 hours/ns, 24.586 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    | 40.12      | 40.12      | 40.12      |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12382    | 0.12382    | 0.12382    |   0.0 |  0.30
Output  | 0.00015553 | 0.00015553 | 0.00015553 |   0.0 |  0.00
Modify  | 0.36412    | 0.36412    | 0.36412    |   0.0 |  0.90
Other   |            | 0.06577    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5461.00 ave        5461 max        5461 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136732.0 ave      136732 max      136732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136732
Ave neighs/atom = 68.366000
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 = 253.014757334742, Press = 0.344670616342321
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   54000   -8069.7184   -8069.7184   -8134.3183   -8134.3183    250.00845    250.00845    23580.175    23580.175    1265.3267    1265.3267 
   55000   -8072.3166   -8072.3166   -8135.7914   -8135.7914    245.65372    245.65372    23600.344    23600.344    -508.3554    -508.3554 
Loop time of 41.9741 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.058 ns/day, 11.659 hours/ns, 23.824 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    | 41.396     | 41.396     | 41.396     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12775    | 0.12775    | 0.12775    |   0.0 |  0.30
Output  | 0.00019121 | 0.00019121 | 0.00019121 |   0.0 |  0.00
Modify  | 0.38396    | 0.38396    | 0.38396    |   0.0 |  0.91
Other   |            | 0.06617    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5455.00 ave        5455 max        5455 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136920.0 ave      136920 max      136920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136920
Ave neighs/atom = 68.460000
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 = 253.023339626419, Press = 0.266621624116828
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   55000   -8072.3166   -8072.3166   -8135.7914   -8135.7914    245.65372    245.65372    23600.344    23600.344    -508.3554    -508.3554 
   56000   -8069.7965   -8069.7965   -8135.0788   -8135.0788     252.6493     252.6493    23594.427    23594.427    144.11129    144.11129 
Loop time of 41.5925 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.077 ns/day, 11.553 hours/ns, 24.043 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    | 41.02      | 41.02      | 41.02      |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12635    | 0.12635    | 0.12635    |   0.0 |  0.30
Output  | 0.00015538 | 0.00015538 | 0.00015538 |   0.0 |  0.00
Modify  | 0.37924    | 0.37924    | 0.37924    |   0.0 |  0.91
Other   |            | 0.06634    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5464.00 ave        5464 max        5464 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136739.0 ave      136739 max      136739 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136739
Ave neighs/atom = 68.369500
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
23594.5930401264

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0