# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.303999908268452*${_u_distance}
variable latticeconst_converted equal 3.303999908268452*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.30399990826845
Lattice spacing in x,y,z = 3.304 3.304 3.304
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (33.04 33.04 33.04)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.0203371 secs

variable mass_converted equal 180.9479*${_u_mass}
variable mass_converted equal 180.9479*1

# specify which KIM Model to use
pair_style adp
pair_coeff * * ./SM_399364650444_000-files/b'CuTa_LJ15_2014.angdep' Ta
mass          1 ${mass_converted}
mass          1 180.9479

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 36067.8354598608    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36067.8354598608/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36067.8354598608/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 36067.8354598608/(1*1*${_u_distance})
variable      V0_metal equal 36067.8354598608/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 36067.8354598608*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 36067.8354598608 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*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 293.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.15096
  ghost atom cutoff = 8.15096
  binsize = 4.07548, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -16124.253   -16124.253       -16200       -16200       293.15       293.15    36067.835    36067.835    2243.2145    2243.2145 
    1000    -16046.91    -16046.91   -16121.009   -16121.009     286.7689     286.7689     36263.54     36263.54    173.91546    173.91546 
Loop time of 19.9574 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.329 ns/day, 5.544 hours/ns, 50.107 timesteps/s
46.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.712     | 19.712     | 19.712     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044998   | 0.044998   | 0.044998   |   0.0 |  0.23
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.18822    | 0.18822    | 0.18822    |   0.0 |  0.94
Other   |            | 0.01182    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136000 ave 136000 max 136000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136000
Ave neighs/atom = 68
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -16046.91    -16046.91   -16121.009   -16121.009     286.7689     286.7689     36263.54     36263.54    173.91546    173.91546 
    2000   -16045.399   -16045.399   -16121.111   -16121.111    293.01228    293.01228    36295.884    36295.884   -1382.0633   -1382.0633 
Loop time of 20.4186 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.231 ns/day, 5.672 hours/ns, 48.975 timesteps/s
46.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.101     | 20.101     | 20.101     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085827   | 0.085827   | 0.085827   |   0.0 |  0.42
Output  | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 |   0.0 |  0.00
Modify  | 0.19967    | 0.19967    | 0.19967    |   0.0 |  0.98
Other   |            | 0.03177    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4144 ave 4144 max 4144 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    128349 ave 128349 max 128349 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128349
Ave neighs/atom = 64.1745
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -16045.399   -16045.399   -16121.111   -16121.111    293.01228    293.01228    36295.884    36295.884   -1382.0633   -1382.0633 
    3000    -16048.26    -16048.26   -16120.912   -16120.912    281.17312    281.17312    36302.852    36302.852    -2077.246    -2077.246 
Loop time of 20.4882 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.217 ns/day, 5.691 hours/ns, 48.809 timesteps/s
46.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.181     | 20.181     | 20.181     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06577    | 0.06577    | 0.06577    |   0.0 |  0.32
Output  | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 |   0.0 |  0.00
Modify  | 0.18933    | 0.18933    | 0.18933    |   0.0 |  0.92
Other   |            | 0.05174    |            |       |  0.25

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4157 ave 4157 max 4157 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    128117 ave 128117 max 128117 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128117
Ave neighs/atom = 64.0585
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -16048.26    -16048.26   -16120.912   -16120.912    281.17312    281.17312    36302.852    36302.852    -2077.246    -2077.246 
    4000   -16045.322   -16045.322   -16120.144   -16120.144    289.56646    289.56646    36353.565    36353.565   -4156.3185   -4156.3185 
Loop time of 22.5142 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.838 ns/day, 6.254 hours/ns, 44.416 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.184     | 22.184     | 22.184     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025478   | 0.025478   | 0.025478   |   0.0 |  0.11
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.27339    | 0.27339    | 0.27339    |   0.0 |  1.21
Other   |            | 0.03162    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4136 ave 4136 max 4136 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    128324 ave 128324 max 128324 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128324
Ave neighs/atom = 64.162
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -16045.322   -16045.322   -16120.144   -16120.144    289.56646    289.56646    36353.565    36353.565   -4156.3185   -4156.3185 
    5000   -16047.423   -16047.423   -16124.645   -16124.645    298.85741    298.85741     36295.15     36295.15   -1717.2823   -1717.2823 
Loop time of 23.9939 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.601 ns/day, 6.665 hours/ns, 41.677 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.587     | 23.587     | 23.587     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045916   | 0.045916   | 0.045916   |   0.0 |  0.19
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.32938    | 0.32938    | 0.32938    |   0.0 |  1.37
Other   |            | 0.03202    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4150 ave 4150 max 4150 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    127510 ave 127510 max 127510 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127510
Ave neighs/atom = 63.755
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 = 297.168692629179, Press = 342.510677963819
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -16047.423   -16047.423   -16124.645   -16124.645    298.85741    298.85741     36295.15     36295.15   -1717.2823   -1717.2823 
    6000   -16046.296   -16046.296   -16122.545   -16122.545    295.09372    295.09372    36279.917    36279.917   -723.24756   -723.24756 
Loop time of 23.4213 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.689 ns/day, 6.506 hours/ns, 42.696 timesteps/s
40.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.041     | 23.041     | 23.041     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096004   | 0.096004   | 0.096004   |   0.0 |  0.41
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.25244    | 0.25244    | 0.25244    |   0.0 |  1.08
Other   |            | 0.03171    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4138 ave 4138 max 4138 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    128267 ave 128267 max 128267 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128267
Ave neighs/atom = 64.1335
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 = 293.878650914598, Press = 62.9614192133634
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -16046.296   -16046.296   -16122.545   -16122.545    295.09372    295.09372    36279.917    36279.917   -723.24756   -723.24756 
    7000   -16047.527   -16047.527   -16125.697   -16125.697    302.52504    302.52504    36264.041    36264.041   -165.58457   -165.58457 
Loop time of 23.1753 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.728 ns/day, 6.438 hours/ns, 43.149 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.747     | 22.747     | 22.747     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090783   | 0.090783   | 0.090783   |   0.0 |  0.39
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.32546    | 0.32546    | 0.32546    |   0.0 |  1.40
Other   |            | 0.01189    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4143 ave 4143 max 4143 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    128316 ave 128316 max 128316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128316
Ave neighs/atom = 64.158
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 = 294.473739531618, Press = 27.8271613790827
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -16047.527   -16047.527   -16125.697   -16125.697    302.52504    302.52504    36264.041    36264.041   -165.58457   -165.58457 
    8000   -16046.473   -16046.473   -16124.746   -16124.746    302.92628    302.92628    36272.974    36272.974   -606.26094   -606.26094 
Loop time of 23.695 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.646 ns/day, 6.582 hours/ns, 42.203 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.443     | 23.443     | 23.443     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08616    | 0.08616    | 0.08616    |   0.0 |  0.36
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.13366    | 0.13366    | 0.13366    |   0.0 |  0.56
Other   |            | 0.0319     |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4149 ave 4149 max 4149 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    128425 ave 128425 max 128425 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128425
Ave neighs/atom = 64.2125
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 = 294.137906465797, Press = 21.9993522201949
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -16046.473   -16046.473   -16124.746   -16124.746    302.92628    302.92628    36272.974    36272.974   -606.26094   -606.26094 
    9000   -16047.188   -16047.188   -16120.489   -16120.489    283.68068    283.68068    36259.999    36259.999    392.83619    392.83619 
Loop time of 23.3251 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.704 ns/day, 6.479 hours/ns, 42.872 timesteps/s
40.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.934     | 22.934     | 22.934     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12602    | 0.12602    | 0.12602    |   0.0 |  0.54
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.21355    | 0.21355    | 0.21355    |   0.0 |  0.92
Other   |            | 0.05172    |            |       |  0.22

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4163 ave 4163 max 4163 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    128441 ave 128441 max 128441 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128441
Ave neighs/atom = 64.2205
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 = 293.834717848569, Press = 23.7186498738396
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -16047.188   -16047.188   -16120.489   -16120.489    283.68068    283.68068    36259.999    36259.999    392.83619    392.83619 
   10000   -16048.487   -16048.487   -16121.447   -16121.447    282.36146    282.36146     36244.76     36244.76    1102.6075    1102.6075 
Loop time of 23.3899 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.694 ns/day, 6.497 hours/ns, 42.754 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.008     | 23.008     | 23.008     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076153   | 0.076153   | 0.076153   |   0.0 |  0.33
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.25377    | 0.25377    | 0.25377    |   0.0 |  1.08
Other   |            | 0.05218    |            |       |  0.22

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4160 ave 4160 max 4160 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    128381 ave 128381 max 128381 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128381
Ave neighs/atom = 64.1905
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 = 293.816821322641, Press = 13.4212490885883
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -16048.487   -16048.487   -16121.447   -16121.447    282.36146    282.36146     36244.76     36244.76    1102.6075    1102.6075 
   11000   -16050.239   -16050.239   -16124.569   -16124.569    287.66455    287.66455    36226.806    36226.806    1673.8685    1673.8685 
Loop time of 23.2111 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.722 ns/day, 6.448 hours/ns, 43.083 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.736     | 22.736     | 22.736     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089457   | 0.089457   | 0.089457   |   0.0 |  0.39
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.37365    | 0.37365    | 0.37365    |   0.0 |  1.61
Other   |            | 0.0117     |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4169 ave 4169 max 4169 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    128523 ave 128523 max 128523 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128523
Ave neighs/atom = 64.2615
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 = 293.927554995409, Press = 13.1683458171003
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -16050.239   -16050.239   -16124.569   -16124.569    287.66455    287.66455    36226.806    36226.806    1673.8685    1673.8685 
   12000    -16048.52    -16048.52   -16124.527   -16124.527    294.15603    294.15603    36221.543    36221.543    2109.7802    2109.7802 
Loop time of 23.2502 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.716 ns/day, 6.458 hours/ns, 43.010 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.02      | 23.02      | 23.02      |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046099   | 0.046099   | 0.046099   |   0.0 |  0.20
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.17224    | 0.17224    | 0.17224    |   0.0 |  0.74
Other   |            | 0.01183    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4143 ave 4143 max 4143 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    128826 ave 128826 max 128826 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128826
Ave neighs/atom = 64.413
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 = 293.577213363374, Press = 5.09154083818999
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -16048.52    -16048.52   -16124.527   -16124.527    294.15603    294.15603    36221.543    36221.543    2109.7802    2109.7802 
   13000     -16046.3     -16046.3   -16121.556   -16121.556    291.24979    291.24979    36253.124    36253.124    696.46912    696.46912 
Loop time of 23.6234 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.657 ns/day, 6.562 hours/ns, 42.331 timesteps/s
40.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.332     | 23.332     | 23.332     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026139   | 0.026139   | 0.026139   |   0.0 |  0.11
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.1934     | 0.1934     | 0.1934     |   0.0 |  0.82
Other   |            | 0.07191    |            |       |  0.30

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4151 ave 4151 max 4151 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    128646 ave 128646 max 128646 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128646
Ave neighs/atom = 64.323
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 = 293.42312930813, Press = 1.82511070056839
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000     -16046.3     -16046.3   -16121.556   -16121.556    291.24979    291.24979    36253.124    36253.124    696.46912    696.46912 
   14000   -16042.582   -16042.582   -16123.377   -16123.377    312.68687    312.68687    36239.246    36239.246    1364.2948    1364.2948 
Loop time of 24.9493 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.463 ns/day, 6.930 hours/ns, 40.081 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.548     | 24.548     | 24.548     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065564   | 0.065564   | 0.065564   |   0.0 |  0.26
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.32385    | 0.32385    | 0.32385    |   0.0 |  1.30
Other   |            | 0.01166    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4159 ave 4159 max 4159 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    128472 ave 128472 max 128472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128472
Ave neighs/atom = 64.236
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 = 293.533133540604, Press = 1.95741270307658
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -16042.582   -16042.582   -16123.377   -16123.377    312.68687    312.68687    36239.246    36239.246    1364.2948    1364.2948 
   15000   -16046.405   -16046.405   -16121.983   -16121.983    292.49441    292.49441    36265.172    36265.172    40.706116    40.706116 
Loop time of 25.935 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.331 ns/day, 7.204 hours/ns, 38.558 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.608     | 25.608     | 25.608     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079486   | 0.079486   | 0.079486   |   0.0 |  0.31
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.17544    | 0.17544    | 0.17544    |   0.0 |  0.68
Other   |            | 0.07174    |            |       |  0.28

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4154 ave 4154 max 4154 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    128641 ave 128641 max 128641 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128641
Ave neighs/atom = 64.3205
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 = 293.762738199708, Press = 2.32169686982975
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -16046.405   -16046.405   -16121.983   -16121.983    292.49441    292.49441    36265.172    36265.172    40.706116    40.706116 
   16000   -16047.137   -16047.137   -16123.552   -16123.552    295.73089    295.73089    36273.622    36273.622   -557.85532   -557.85532 
Loop time of 28.1513 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.069 ns/day, 7.820 hours/ns, 35.522 timesteps/s
34.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.842     | 27.842     | 27.842     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052933   | 0.052933   | 0.052933   |   0.0 |  0.19
Output  | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 |   0.0 |  0.00
Modify  | 0.22439    | 0.22439    | 0.22439    |   0.0 |  0.80
Other   |            | 0.03172    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4151 ave 4151 max 4151 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    128413 ave 128413 max 128413 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128413
Ave neighs/atom = 64.2065
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 = 293.720027515301, Press = 0.538127314948553
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -16047.137   -16047.137   -16123.552   -16123.552    295.73089    295.73089    36273.622    36273.622   -557.85532   -557.85532 
   17000   -16048.733   -16048.733   -16119.093   -16119.093    272.29946    272.29946    36304.222    36304.222    -1842.686    -1842.686 
Loop time of 28.1951 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.064 ns/day, 7.832 hours/ns, 35.467 timesteps/s
34.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.935     | 27.935     | 27.935     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045834   | 0.045834   | 0.045834   |   0.0 |  0.16
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.1831     | 0.1831     | 0.1831     |   0.0 |  0.65
Other   |            | 0.03154    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4144 ave 4144 max 4144 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    128431 ave 128431 max 128431 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128431
Ave neighs/atom = 64.2155
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 = 293.746541322452, Press = 1.0389585757901
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -16048.733   -16048.733   -16119.093   -16119.093    272.29946    272.29946    36304.222    36304.222    -1842.686    -1842.686 
   18000   -16046.607   -16046.607   -16120.894   -16120.894    287.49873    287.49873    36316.382    36316.382   -2565.4471   -2565.4471 
Loop time of 30.3395 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.848 ns/day, 8.428 hours/ns, 32.960 timesteps/s
32.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.032     | 30.032     | 30.032     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086076   | 0.086076   | 0.086076   |   0.0 |  0.28
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.20951    | 0.20951    | 0.20951    |   0.0 |  0.69
Other   |            | 0.01172    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4142 ave 4142 max 4142 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    128066 ave 128066 max 128066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128066
Ave neighs/atom = 64.033
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 = 293.664342524261, Press = 2.87472587501732
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -16046.607   -16046.607   -16120.894   -16120.894    287.49873    287.49873    36316.382    36316.382   -2565.4471   -2565.4471 
   19000   -16047.506   -16047.506   -16124.961   -16124.961    299.75867    299.75867    36301.622    36301.622   -2081.3777   -2081.3777 
Loop time of 29.8352 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.896 ns/day, 8.288 hours/ns, 33.517 timesteps/s
32.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.317     | 29.317     | 29.317     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1664     | 0.1664     | 0.1664     |   0.0 |  0.56
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.32036    | 0.32036    | 0.32036    |   0.0 |  1.07
Other   |            | 0.03161    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4135 ave 4135 max 4135 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    127967 ave 127967 max 127967 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127967
Ave neighs/atom = 63.9835
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 = 293.63208010798, Press = 1.46374312213464
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -16047.506   -16047.506   -16124.961   -16124.961    299.75867    299.75867    36301.622    36301.622   -2081.3777   -2081.3777 
   20000   -16044.256   -16044.256   -16120.895   -16120.895    296.59869    296.59869    36313.359    36313.359   -2271.4323   -2271.4323 
Loop time of 30.4 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.842 ns/day, 8.444 hours/ns, 32.895 timesteps/s
32.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.983     | 29.983     | 29.983     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086163   | 0.086163   | 0.086163   |   0.0 |  0.28
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.29953    | 0.29953    | 0.29953    |   0.0 |  0.99
Other   |            | 0.03154    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4127 ave 4127 max 4127 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    128137 ave 128137 max 128137 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128137
Ave neighs/atom = 64.0685
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 = 293.546434479589, Press = 1.25717961188408
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -16044.256   -16044.256   -16120.895   -16120.895    296.59869    296.59869    36313.359    36313.359   -2271.4323   -2271.4323 
   21000    -16046.47    -16046.47   -16124.664   -16124.664    302.62003    302.62003     36297.83     36297.83   -1863.6711   -1863.6711 
Loop time of 29.5209 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.927 ns/day, 8.200 hours/ns, 33.874 timesteps/s
33.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.165     | 29.165     | 29.165     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086016   | 0.086016   | 0.086016   |   0.0 |  0.29
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.23857    | 0.23857    | 0.23857    |   0.0 |  0.81
Other   |            | 0.03146    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4136 ave 4136 max 4136 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    127886 ave 127886 max 127886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127886
Ave neighs/atom = 63.943
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 = 293.499646245375, Press = 2.98269940079972
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -16046.47    -16046.47   -16124.664   -16124.664    302.62003    302.62003     36297.83     36297.83   -1863.6711   -1863.6711 
   22000   -16050.747   -16050.747   -16123.285   -16123.285    280.72614    280.72614    36277.665    36277.665   -782.41341   -782.41341 
Loop time of 29.1111 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.968 ns/day, 8.086 hours/ns, 34.351 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.664     | 28.664     | 28.664     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14591    | 0.14591    | 0.14591    |   0.0 |  0.50
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.26936    | 0.26936    | 0.26936    |   0.0 |  0.93
Other   |            | 0.03159    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4148 ave 4148 max 4148 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    128348 ave 128348 max 128348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128348
Ave neighs/atom = 64.174
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 = 293.401265517411, Press = 4.42974927943892
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -16050.747   -16050.747   -16123.285   -16123.285    280.72614    280.72614    36277.665    36277.665   -782.41341   -782.41341 
   23000   -16046.886   -16046.886   -16123.369   -16123.369    295.99602    295.99602    36266.151    36266.151   -110.88416   -110.88416 
Loop time of 28.077 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.077 ns/day, 7.799 hours/ns, 35.616 timesteps/s
34.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.779     | 27.779     | 27.779     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10674    | 0.10674    | 0.10674    |   0.0 |  0.38
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.17955    | 0.17955    | 0.17955    |   0.0 |  0.64
Other   |            | 0.01153    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4171 ave 4171 max 4171 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    128309 ave 128309 max 128309 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128309
Ave neighs/atom = 64.1545
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 = 293.372808292748, Press = 2.54322961291789
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -16046.886   -16046.886   -16123.369   -16123.369    295.99602    295.99602    36266.151    36266.151   -110.88416   -110.88416 
   24000   -16047.571   -16047.571   -16123.937   -16123.937    295.54633    295.54633    36263.551    36263.551    -44.58492    -44.58492 
Loop time of 28.2072 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.063 ns/day, 7.835 hours/ns, 35.452 timesteps/s
33.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.881     | 27.881     | 27.881     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025648   | 0.025648   | 0.025648   |   0.0 |  0.09
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.24874    | 0.24874    | 0.24874    |   0.0 |  0.88
Other   |            | 0.05165    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4154 ave 4154 max 4154 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    128477 ave 128477 max 128477 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128477
Ave neighs/atom = 64.2385
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 = 293.297784966521, Press = 1.64283425982299
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -16047.571   -16047.571   -16123.937   -16123.937    295.54633    295.54633    36263.551    36263.551    -44.58492    -44.58492 
   25000   -16047.192   -16047.192   -16120.628   -16120.628     284.2061     284.2061    36260.636    36260.636     364.4086     364.4086 
Loop time of 25.6398 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.370 ns/day, 7.122 hours/ns, 39.002 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.273     | 25.273     | 25.273     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085586   | 0.085586   | 0.085586   |   0.0 |  0.33
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.24921    | 0.24921    | 0.24921    |   0.0 |  0.97
Other   |            | 0.03161    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4139 ave 4139 max 4139 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    128496 ave 128496 max 128496 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128496
Ave neighs/atom = 64.248
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 = 293.309764274261, Press = 2.00797663607637
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -16047.192   -16047.192   -16120.628   -16120.628     284.2061     284.2061    36260.636    36260.636     364.4086     364.4086 
   26000   -16047.003   -16047.003   -16125.517   -16125.517     303.8562     303.8562    36237.356    36237.356    1132.8836    1132.8836 
Loop time of 23.7389 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.640 ns/day, 6.594 hours/ns, 42.125 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.432     | 23.432     | 23.432     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085465   | 0.085465   | 0.085465   |   0.0 |  0.36
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.19005    | 0.19005    | 0.19005    |   0.0 |  0.80
Other   |            | 0.03176    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4159 ave 4159 max 4159 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    128367 ave 128367 max 128367 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128367
Ave neighs/atom = 64.1835
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 = 293.326951169742, Press = 0.532841015344382
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -16047.003   -16047.003   -16125.517   -16125.517     303.8562     303.8562    36237.356    36237.356    1132.8836    1132.8836 
   27000   -16046.021   -16046.021   -16122.712   -16122.712     296.8057     296.8057    36252.591    36252.591    718.52604    718.52604 
Loop time of 23.1467 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.733 ns/day, 6.430 hours/ns, 43.203 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.829     | 22.829     | 22.829     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065183   | 0.065183   | 0.065183   |   0.0 |  0.28
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.21108    | 0.21108    | 0.21108    |   0.0 |  0.91
Other   |            | 0.04148    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4146 ave 4146 max 4146 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    128839 ave 128839 max 128839 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128839
Ave neighs/atom = 64.4195
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 = 293.333924808035, Press = 1.4698005906629
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -16046.021   -16046.021   -16122.712   -16122.712     296.8057     296.8057    36252.591    36252.591    718.52604    718.52604 
   28000   -16049.155   -16049.155   -16125.368   -16125.368     294.9516     294.9516    36234.193    36234.193    1304.0924    1304.0924 
Loop time of 23.3135 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.706 ns/day, 6.476 hours/ns, 42.894 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.064     | 23.064     | 23.064     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025242   | 0.025242   | 0.025242   |   0.0 |  0.11
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.21257    | 0.21257    | 0.21257    |   0.0 |  0.91
Other   |            | 0.01155    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4162 ave 4162 max 4162 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    128398 ave 128398 max 128398 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128398
Ave neighs/atom = 64.199
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 = 293.389553416989, Press = 1.93697410062555
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -16049.155   -16049.155   -16125.368   -16125.368     294.9516     294.9516    36234.193    36234.193    1304.0924    1304.0924 
   29000   -16044.822   -16044.822   -16121.305   -16121.305    295.99803    295.99803    36212.934    36212.934    2795.0468    2795.0468 
Loop time of 22.7983 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.790 ns/day, 6.333 hours/ns, 43.863 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.349     | 22.349     | 22.349     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1255     | 0.1255     | 0.1255     |   0.0 |  0.55
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.31232    | 0.31232    | 0.31232    |   0.0 |  1.37
Other   |            | 0.01174    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4163 ave 4163 max 4163 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    128728 ave 128728 max 128728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128728
Ave neighs/atom = 64.364
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 = 293.392862393345, Press = 2.24759336578222
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -16044.822   -16044.822   -16121.305   -16121.305    295.99803    295.99803    36212.934    36212.934    2795.0468    2795.0468 
   30000   -16047.138   -16047.138   -16123.371   -16123.371    295.03004    295.03004    36189.466    36189.466    3848.9287    3848.9287 
Loop time of 25.9879 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.325 ns/day, 7.219 hours/ns, 38.479 timesteps/s
36.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.619     | 25.619     | 25.619     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065368   | 0.065368   | 0.065368   |   0.0 |  0.25
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.25185    | 0.25185    | 0.25185    |   0.0 |  0.97
Other   |            | 0.05171    |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4153 ave 4153 max 4153 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    128854 ave 128854 max 128854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128854
Ave neighs/atom = 64.427
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 = 293.359037352257, Press = 1.04175511417742
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -16047.138   -16047.138   -16123.371   -16123.371    295.03004    295.03004    36189.466    36189.466    3848.9287    3848.9287 
   31000   -16044.782   -16044.782   -16120.197   -16120.197    291.86111    291.86111    36242.829    36242.829    1414.5531    1414.5531 
Loop time of 26.5427 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.255 ns/day, 7.373 hours/ns, 37.675 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.173     | 26.173     | 26.173     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10539    | 0.10539    | 0.10539    |   0.0 |  0.40
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.25274    | 0.25274    | 0.25274    |   0.0 |  0.95
Other   |            | 0.01154    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4155 ave 4155 max 4155 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    128888 ave 128888 max 128888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128888
Ave neighs/atom = 64.444
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 = 293.371196450483, Press = 0.932091726263106
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -16044.782   -16044.782   -16120.197   -16120.197    291.86111    291.86111    36242.829    36242.829    1414.5531    1414.5531 
   32000   -16046.711   -16046.711   -16123.539   -16123.539    297.33107    297.33107    36243.298    36243.298    979.87426    979.87426 
Loop time of 25.9434 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.330 ns/day, 7.207 hours/ns, 38.545 timesteps/s
36.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.534     | 25.534     | 25.534     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065092   | 0.065092   | 0.065092   |   0.0 |  0.25
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.29265    | 0.29265    | 0.29265    |   0.0 |  1.13
Other   |            | 0.05159    |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4139 ave 4139 max 4139 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    128474 ave 128474 max 128474 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128474
Ave neighs/atom = 64.237
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 = 293.382382224411, Press = 0.754438372423686
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -16046.711   -16046.711   -16123.539   -16123.539    297.33107    297.33107    36243.298    36243.298    979.87426    979.87426 
   33000   -16051.511   -16051.511   -16122.949   -16122.949    276.47347    276.47347    36227.572    36227.572      1774.54      1774.54 
Loop time of 26.288 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.287 ns/day, 7.302 hours/ns, 38.040 timesteps/s
36.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.839     | 25.839     | 25.839     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14555    | 0.14555    | 0.14555    |   0.0 |  0.55
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.27214    | 0.27214    | 0.27214    |   0.0 |  1.04
Other   |            | 0.03162    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4145 ave 4145 max 4145 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    128711 ave 128711 max 128711 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128711
Ave neighs/atom = 64.3555
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
36264.2864374514

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0