# 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 3.613580609858036*${_u_distance}
variable latticeconst_converted equal 3.613580609858036*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61358060985804
Lattice spacing in x,y,z = 3.61358 3.61358 3.61358
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.1358 36.1358 36.1358)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000544786 secs

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

kim_interactions Cu
#=== BEGIN kim_interactions ==================================
pair_style kim EAM_Dynamo_GolaPastewka_2018_CuAu__MO_426403318662_000
pair_coeff * * Cu 
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47186.0084920052    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47186.0084920052/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47186.0084920052/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47186.0084920052/(1*1*${_u_distance})
variable      V0_metal equal 47186.0084920052/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47186.0084920052*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47186.0084920052 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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.50679
  ghost atom cutoff = 7.50679
  binsize = 3.75339, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.50679
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -14032.03    -14032.03   -14162.886   -14162.886       253.15       253.15    47186.008    47186.008    2962.1231    2962.1231 
    1000   -13891.207   -13891.207   -14024.551   -14024.551    257.96243    257.96243    47672.629    47672.629    2733.9631    2733.9631 
Loop time of 18.0116 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.797 ns/day, 5.003 hours/ns, 55.520 timesteps/s
57.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.627     | 17.627     | 17.627     |   0.0 | 97.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10316    | 0.10316    | 0.10316    |   0.0 |  0.57
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.24969    | 0.24969    | 0.24969    |   0.0 |  1.39
Other   |            | 0.03143    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  560000 ave 560000 max 560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 140
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) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13891.207   -13891.207   -14024.551   -14024.551    257.96243    257.96243    47672.629    47672.629    2733.9631    2733.9631 
    2000   -13902.438   -13902.438   -14030.873   -14030.873    248.46572    248.46572    47721.892    47721.892    413.14026    413.14026 
Loop time of 18.0451 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.788 ns/day, 5.013 hours/ns, 55.417 timesteps/s
61.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.721     | 17.721     | 17.721     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1098     | 0.1098     | 0.1098     |   0.0 |  0.61
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.19556    | 0.19556    | 0.19556    |   0.0 |  1.08
Other   |            | 0.01874    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  565064 ave 565064 max 565064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565064
Ave neighs/atom = 141.266
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) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13902.438   -13902.438   -14030.873   -14030.873    248.46572    248.46572    47721.892    47721.892    413.14026    413.14026 
    3000   -13895.707   -13895.707   -14023.791   -14023.791    247.78722    247.78722    47713.079    47713.079    1463.2631    1463.2631 
Loop time of 18.7899 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.598 ns/day, 5.219 hours/ns, 53.220 timesteps/s
58.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.378     | 18.378     | 18.378     |   0.0 | 97.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099249   | 0.099249   | 0.099249   |   0.0 |  0.53
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.27373    | 0.27373    | 0.27373    |   0.0 |  1.46
Other   |            | 0.03923    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  564450 ave 564450 max 564450 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564450
Ave neighs/atom = 141.113
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) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13895.707   -13895.707   -14023.791   -14023.791    247.78722    247.78722    47713.079    47713.079    1463.2631    1463.2631 
    4000   -13902.314   -13902.314   -14030.752   -14030.752    248.47185    248.47185    47717.727    47717.727    602.32024    602.32024 
Loop time of 16.5926 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.207 ns/day, 4.609 hours/ns, 60.268 timesteps/s
67.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.265     | 16.265     | 16.265     |   0.0 | 98.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091687   | 0.091687   | 0.091687   |   0.0 |  0.55
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.20399    | 0.20399    | 0.20399    |   0.0 |  1.23
Other   |            | 0.03202    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8191 ave 8191 max 8191 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  565228 ave 565228 max 565228 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565228
Ave neighs/atom = 141.307
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) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13902.314   -13902.314   -14030.752   -14030.752    248.47185    248.47185    47717.727    47717.727    602.32024    602.32024 
    5000   -13895.899   -13895.899    -14026.86    -14026.86    253.35235    253.35235    47730.668    47730.668    698.10546    698.10546 
Loop time of 14.7725 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.849 ns/day, 4.103 hours/ns, 67.693 timesteps/s
73.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.446     | 14.446     | 14.446     |   0.0 | 97.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063733   | 0.063733   | 0.063733   |   0.0 |  0.43
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.21855    | 0.21855    | 0.21855    |   0.0 |  1.48
Other   |            | 0.04412    |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  564168 ave 564168 max 564168 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564168
Ave neighs/atom = 141.042
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 = 255.850265584163, Press = -425.953959390537
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13895.899   -13895.899    -14026.86    -14026.86    253.35235    253.35235    47730.668    47730.668    698.10546    698.10546 
    6000   -13900.677   -13900.677   -14031.971   -14031.971    253.99682    253.99682    47714.455    47714.455    638.75586    638.75586 
Loop time of 16.4356 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.257 ns/day, 4.565 hours/ns, 60.843 timesteps/s
66.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.029     | 16.029     | 16.029     |   0.0 | 97.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1062     | 0.1062     | 0.1062     |   0.0 |  0.65
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.28222    | 0.28222    | 0.28222    |   0.0 |  1.72
Other   |            | 0.01817    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  564718 ave 564718 max 564718 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564718
Ave neighs/atom = 141.179
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 = 253.015597605056, Press = -39.3572698329217
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13900.677   -13900.677   -14031.971   -14031.971    253.99682    253.99682    47714.455    47714.455    638.75586    638.75586 
    7000   -13897.829   -13897.829    -14029.85    -14029.85    255.40433    255.40433    47699.826    47699.826    1371.6265    1371.6265 
Loop time of 15.1863 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.689 ns/day, 4.218 hours/ns, 65.849 timesteps/s
72.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.893     | 14.893     | 14.893     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096376   | 0.096376   | 0.096376   |   0.0 |  0.63
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.17858    | 0.17858    | 0.17858    |   0.0 |  1.18
Other   |            | 0.01839    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8193 ave 8193 max 8193 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  564500 ave 564500 max 564500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564500
Ave neighs/atom = 141.125
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 = 253.360759721257, Press = -28.4008021139002
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13897.829   -13897.829    -14029.85    -14029.85    255.40433    255.40433    47699.826    47699.826    1371.6265    1371.6265 
    8000   -13898.724   -13898.724    -14031.46    -14031.46    256.78664    256.78664    47689.312    47689.312    1489.2576    1489.2576 
Loop time of 15.8584 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.448 ns/day, 4.405 hours/ns, 63.058 timesteps/s
69.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.532     | 15.532     | 15.532     |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064455   | 0.064455   | 0.064455   |   0.0 |  0.41
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.24306    | 0.24306    | 0.24306    |   0.0 |  1.53
Other   |            | 0.01869    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  564434 ave 564434 max 564434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564434
Ave neighs/atom = 141.108
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 = 252.981568505813, Press = -18.7176714717122
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13898.724   -13898.724    -14031.46    -14031.46    256.78664    256.78664    47689.312    47689.312    1489.2576    1489.2576 
    9000   -13901.114   -13901.114   -14030.441   -14030.441    250.19132    250.19132    47717.808    47717.808    665.49588    665.49588 
Loop time of 16.157 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.348 ns/day, 4.488 hours/ns, 61.893 timesteps/s
67.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.832     | 15.832     | 15.832     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051096   | 0.051096   | 0.051096   |   0.0 |  0.32
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.22963    | 0.22963    | 0.22963    |   0.0 |  1.42
Other   |            | 0.04441    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  564540 ave 564540 max 564540 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564540
Ave neighs/atom = 141.135
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 = 252.732302979788, Press = -16.7239735988595
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13901.114   -13901.114   -14030.441   -14030.441    250.19132    250.19132    47717.808    47717.808    665.49588    665.49588 
   10000   -13897.962   -13897.962   -14031.153   -14031.153    257.66755    257.66755    47722.477    47722.477    496.27652    496.27652 
Loop time of 15.9345 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.422 ns/day, 4.426 hours/ns, 62.757 timesteps/s
69.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.654     | 15.654     | 15.654     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086076   | 0.086076   | 0.086076   |   0.0 |  0.54
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.17637    | 0.17637    | 0.17637    |   0.0 |  1.11
Other   |            | 0.01842    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  564568 ave 564568 max 564568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564568
Ave neighs/atom = 141.142
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 = 252.533289068602, Press = -11.7554758959976
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13897.962   -13897.962   -14031.153   -14031.153    257.66755    257.66755    47722.477    47722.477    496.27652    496.27652 
   11000   -13902.054   -13902.054   -14031.989   -14031.989    251.36892    251.36892    47723.796    47723.796    353.28477    353.28477 
Loop time of 16.6009 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.205 ns/day, 4.611 hours/ns, 60.238 timesteps/s
65.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.27      | 16.27      | 16.27      |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064982   | 0.064982   | 0.064982   |   0.0 |  0.39
Output  | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 |   0.0 |  0.00
Modify  | 0.24693    | 0.24693    | 0.24693    |   0.0 |  1.49
Other   |            | 0.01849    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8194 ave 8194 max 8194 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  564422 ave 564422 max 564422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564422
Ave neighs/atom = 141.106
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 = 252.492579131742, Press = -4.64462874401306
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13902.054   -13902.054   -14031.989   -14031.989    251.36892    251.36892    47723.796    47723.796    353.28477    353.28477 
   12000    -13897.41    -13897.41   -14028.367   -14028.367    253.34602    253.34602    47744.161    47744.161    116.47834    116.47834 
Loop time of 15.108 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.719 ns/day, 4.197 hours/ns, 66.190 timesteps/s
72.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.866     | 14.866     | 14.866     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051683   | 0.051683   | 0.051683   |   0.0 |  0.34
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.17175    | 0.17175    | 0.17175    |   0.0 |  1.14
Other   |            | 0.01844    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8193 ave 8193 max 8193 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  564070 ave 564070 max 564070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564070
Ave neighs/atom = 141.018
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 = 252.582219900855, Press = -4.44401776008175
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -13897.41    -13897.41   -14028.367   -14028.367    253.34602    253.34602    47744.161    47744.161    116.47834    116.47834 
   13000   -13899.541   -13899.541   -14029.123   -14029.123    250.68489    250.68489    47744.828    47744.828   -41.611656   -41.611656 
Loop time of 19.8863 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.345 ns/day, 5.524 hours/ns, 50.286 timesteps/s
55.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.561     | 19.561     | 19.561     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06062    | 0.06062    | 0.06062    |   0.0 |  0.30
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.23868    | 0.23868    | 0.23868    |   0.0 |  1.20
Other   |            | 0.02554    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  564438 ave 564438 max 564438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564438
Ave neighs/atom = 141.109
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 = 252.623123121435, Press = -2.59433004617611
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13899.541   -13899.541   -14029.123   -14029.123    250.68489    250.68489    47744.828    47744.828   -41.611656   -41.611656 
   14000   -13895.887   -13895.887   -14027.605   -14027.605    254.81731    254.81731    47751.383    47751.383    17.588498    17.588498 
Loop time of 19.7921 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.365 ns/day, 5.498 hours/ns, 50.525 timesteps/s
55.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.362     | 19.362     | 19.362     |   0.0 | 97.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10342    | 0.10342    | 0.10342    |   0.0 |  0.52
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.30772    | 0.30772    | 0.30772    |   0.0 |  1.55
Other   |            | 0.01853    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  564364 ave 564364 max 564364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564364
Ave neighs/atom = 141.091
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 = 252.69767388495, Press = -0.954755332063635
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13895.887   -13895.887   -14027.605   -14027.605    254.81731    254.81731    47751.383    47751.383    17.588498    17.588498 
   15000   -13902.398   -13902.398   -14029.398   -14029.398    245.68931    245.68931    47715.719    47715.719    783.52475    783.52475 
Loop time of 22.1542 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.900 ns/day, 6.154 hours/ns, 45.138 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.626     | 21.626     | 21.626     |   0.0 | 97.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12252    | 0.12252    | 0.12252    |   0.0 |  0.55
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.31552    | 0.31552    | 0.31552    |   0.0 |  1.42
Other   |            | 0.08983    |            |       |  0.41

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8194 ave 8194 max 8194 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  564686 ave 564686 max 564686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564686
Ave neighs/atom = 141.172
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 = 252.616510950741, Press = -0.901344363936052
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13902.398   -13902.398   -14029.398   -14029.398    245.68931    245.68931    47715.719    47715.719    783.52475    783.52475 
   16000   -13896.001   -13896.001   -14029.255   -14029.255    257.79043    257.79043    47707.082    47707.082    1171.9384    1171.9384 
Loop time of 24.9886 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.458 ns/day, 6.941 hours/ns, 40.018 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.474     | 24.474     | 24.474     |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15177    | 0.15177    | 0.15177    |   0.0 |  0.61
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.33522    | 0.33522    | 0.33522    |   0.0 |  1.34
Other   |            | 0.02777    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  564660 ave 564660 max 564660 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564660
Ave neighs/atom = 141.165
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 = 252.723221003083, Press = -0.434814957215204
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13896.001   -13896.001   -14029.255   -14029.255    257.79043    257.79043    47707.082    47707.082    1171.9384    1171.9384 
   17000   -13900.214   -13900.214   -14029.649   -14029.649     250.4011     250.4011    47673.588    47673.588    2087.2171    2087.2171 
Loop time of 25.8132 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.347 ns/day, 7.170 hours/ns, 38.740 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.392     | 25.392     | 25.392     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099249   | 0.099249   | 0.099249   |   0.0 |  0.38
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.28792    | 0.28792    | 0.28792    |   0.0 |  1.12
Other   |            | 0.03358    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8194 ave 8194 max 8194 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  564572 ave 564572 max 564572 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564572
Ave neighs/atom = 141.143
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 = 252.731454595968, Press = 0.98025199854574
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13900.214   -13900.214   -14029.649   -14029.649     250.4011     250.4011    47673.588    47673.588    2087.2171    2087.2171 
   18000    -13898.07    -13898.07   -14030.514   -14030.514    256.22247    256.22247    47712.057    47712.057    849.82666    849.82666 
Loop time of 24.5042 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.526 ns/day, 6.807 hours/ns, 40.809 timesteps/s
43.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.047     | 24.047     | 24.047     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12081    | 0.12081    | 0.12081    |   0.0 |  0.49
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.31779    | 0.31779    | 0.31779    |   0.0 |  1.30
Other   |            | 0.01855    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  564770 ave 564770 max 564770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564770
Ave neighs/atom = 141.192
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 = 252.690238564362, Press = -1.28566760658346
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -13898.07    -13898.07   -14030.514   -14030.514    256.22247    256.22247    47712.057    47712.057    849.82666    849.82666 
   19000   -13899.177   -13899.177   -14029.512   -14029.512    252.14136    252.14136    47733.166    47733.166    317.03879    317.03879 
Loop time of 26.0546 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.316 ns/day, 7.237 hours/ns, 38.381 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.565     | 25.565     | 25.565     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096951   | 0.096951   | 0.096951   |   0.0 |  0.37
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.37423    | 0.37423    | 0.37423    |   0.0 |  1.44
Other   |            | 0.01891    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  564702 ave 564702 max 564702 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564702
Ave neighs/atom = 141.175
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 = 252.608006231745, Press = -1.33933089898866
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13899.177   -13899.177   -14029.512   -14029.512    252.14136    252.14136    47733.166    47733.166    317.03879    317.03879 
   20000   -13899.542   -13899.542   -14031.155   -14031.155     254.6127     254.6127    47743.736    47743.736   -140.26534   -140.26534 
Loop time of 24.9778 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.459 ns/day, 6.938 hours/ns, 40.036 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.433     | 24.433     | 24.433     |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08439    | 0.08439    | 0.08439    |   0.0 |  0.34
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.39156    | 0.39156    | 0.39156    |   0.0 |  1.57
Other   |            | 0.06866    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  564724 ave 564724 max 564724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564724
Ave neighs/atom = 141.181
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 = 252.67403664446, Press = -2.62949709263743
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13899.542   -13899.542   -14031.155   -14031.155     254.6127     254.6127    47743.736    47743.736   -140.26534   -140.26534 
   21000   -13899.518   -13899.518   -14031.352   -14031.352    255.04143    255.04143    47737.667    47737.667    4.7303621    4.7303621 
Loop time of 24.4031 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.541 ns/day, 6.779 hours/ns, 40.978 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.768     | 23.768     | 23.768     |   0.0 | 97.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26069    | 0.26069    | 0.26069    |   0.0 |  1.07
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.32471    | 0.32471    | 0.32471    |   0.0 |  1.33
Other   |            | 0.04987    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  564394 ave 564394 max 564394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564394
Ave neighs/atom = 141.099
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 = 252.739669622882, Press = -2.35834555686232
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13899.518   -13899.518   -14031.352   -14031.352    255.04143    255.04143    47737.667    47737.667    4.7303621    4.7303621 
   22000   -13894.424   -13894.424   -14026.384   -14026.384    255.28473    255.28473    47752.266    47752.266    119.84723    119.84723 
Loop time of 22.6214 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.819 ns/day, 6.284 hours/ns, 44.206 timesteps/s
47.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.22      | 22.22      | 22.22      |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080468   | 0.080468   | 0.080468   |   0.0 |  0.36
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.28904    | 0.28904    | 0.28904    |   0.0 |  1.28
Other   |            | 0.03207    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  564526 ave 564526 max 564526 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564526
Ave neighs/atom = 141.131
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 = 252.830848778069, Press = -2.12233259429777
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13894.424   -13894.424   -14026.384   -14026.384    255.28473    255.28473    47752.266    47752.266    119.84723    119.84723 
   23000   -13899.929   -13899.929   -14029.945   -14029.945    251.52353    251.52353    47723.333    47723.333    555.35936    555.35936 
Loop time of 22.9514 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.764 ns/day, 6.375 hours/ns, 43.570 timesteps/s
47.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.491     | 22.491     | 22.491     |   0.0 | 98.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11061    | 0.11061    | 0.11061    |   0.0 |  0.48
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.31481    | 0.31481    | 0.31481    |   0.0 |  1.37
Other   |            | 0.03456    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  564534 ave 564534 max 564534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564534
Ave neighs/atom = 141.133
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 = 252.903956476741, Press = -2.1105030796757
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13899.929   -13899.929   -14029.945   -14029.945    251.52353    251.52353    47723.333    47723.333    555.35936    555.35936 
   24000   -13895.425   -13895.425   -14028.303   -14028.303    257.06205    257.06205    47719.834    47719.834    876.57979    876.57979 
Loop time of 24.2845 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.558 ns/day, 6.746 hours/ns, 41.179 timesteps/s
44.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.836     | 23.836     | 23.836     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095849   | 0.095849   | 0.095849   |   0.0 |  0.39
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30745    | 0.30745    | 0.30745    |   0.0 |  1.27
Other   |            | 0.04468    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  564396 ave 564396 max 564396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564396
Ave neighs/atom = 141.099
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 = 252.997708063902, Press = -2.21012129567549
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13895.425   -13895.425   -14028.303   -14028.303    257.06205    257.06205    47719.834    47719.834    876.57979    876.57979 
   25000   -13897.907   -13897.907   -14028.677   -14028.677    252.98293    252.98293    47680.765    47680.765    1958.6668    1958.6668 
Loop time of 24.5414 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.521 ns/day, 6.817 hours/ns, 40.747 timesteps/s
44.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.127     | 24.127     | 24.127     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083721   | 0.083721   | 0.083721   |   0.0 |  0.34
Output  | 2.408e-05  | 2.408e-05  | 2.408e-05  |   0.0 |  0.00
Modify  | 0.29002    | 0.29002    | 0.29002    |   0.0 |  1.18
Other   |            | 0.04102    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  564902 ave 564902 max 564902 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564902
Ave neighs/atom = 141.226
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 = 253.035891483475, Press = -2.03208288524394
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13897.907   -13897.907   -14028.677   -14028.677    252.98293    252.98293    47680.765    47680.765    1958.6668    1958.6668 
   26000   -13903.165   -13903.165   -14031.742   -14031.742    248.74104    248.74104    47647.275    47647.275    2626.4356    2626.4356 
Loop time of 23.3396 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.702 ns/day, 6.483 hours/ns, 42.846 timesteps/s
46.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.844     | 22.844     | 22.844     |   0.0 | 97.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10535    | 0.10535    | 0.10535    |   0.0 |  0.45
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.35834    | 0.35834    | 0.35834    |   0.0 |  1.54
Other   |            | 0.03157    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  564718 ave 564718 max 564718 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564718
Ave neighs/atom = 141.179
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 = 252.995863532632, Press = -2.31695476163454
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13903.165   -13903.165   -14031.742   -14031.742    248.74104    248.74104    47647.275    47647.275    2626.4356    2626.4356 
   27000   -13900.863   -13900.863   -14029.853   -14029.853    249.53968    249.53968    47706.894    47706.894    1088.7737    1088.7737 
Loop time of 22.3437 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.867 ns/day, 6.207 hours/ns, 44.755 timesteps/s
48.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.881     | 21.881     | 21.881     |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10845    | 0.10845    | 0.10845    |   0.0 |  0.49
Output  | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 |   0.0 |  0.00
Modify  | 0.33585    | 0.33585    | 0.33585    |   0.0 |  1.50
Other   |            | 0.01833    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  564470 ave 564470 max 564470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564470
Ave neighs/atom = 141.118
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 = 252.998015866422, Press = -1.37958382037712
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13900.863   -13900.863   -14029.853   -14029.853    249.53968    249.53968    47706.894    47706.894    1088.7737    1088.7737 
   28000   -13901.043   -13901.043   -14032.648   -14032.648    254.59934    254.59934    47712.749    47712.749    616.65029    616.65029 
Loop time of 24.2847 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.558 ns/day, 6.746 hours/ns, 41.178 timesteps/s
45.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.805     | 23.805     | 23.805     |   0.0 | 98.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12727    | 0.12727    | 0.12727    |   0.0 |  0.52
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.31179    | 0.31179    | 0.31179    |   0.0 |  1.28
Other   |            | 0.04099    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  564328 ave 564328 max 564328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564328
Ave neighs/atom = 141.082
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 = 252.92568048646, Press = -1.00591782307167
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13901.043   -13901.043   -14032.648   -14032.648    254.59934    254.59934    47712.749    47712.749    616.65029    616.65029 
   29000   -13896.833   -13896.833   -14028.854   -14028.854     255.4046     255.4046    47715.888    47715.888    960.49302    960.49302 
Loop time of 24.3201 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.553 ns/day, 6.756 hours/ns, 41.118 timesteps/s
44.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.772     | 23.772     | 23.772     |   0.0 | 97.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10047    | 0.10047    | 0.10047    |   0.0 |  0.41
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.39751    | 0.39751    | 0.39751    |   0.0 |  1.63
Other   |            | 0.04994    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  564752 ave 564752 max 564752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564752
Ave neighs/atom = 141.188
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 = 252.943608441549, Press = -0.748781025813064
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13896.833   -13896.833   -14028.854   -14028.854     255.4046     255.4046    47715.888    47715.888    960.49302    960.49302 
   30000   -13897.969   -13897.969   -14030.376   -14030.376    256.15044    256.15044    47689.469    47689.469    1591.1788    1591.1788 
Loop time of 23.6129 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.659 ns/day, 6.559 hours/ns, 42.350 timesteps/s
46.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.124     | 23.124     | 23.124     |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098665   | 0.098665   | 0.098665   |   0.0 |  0.42
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.35774    | 0.35774    | 0.35774    |   0.0 |  1.52
Other   |            | 0.03209    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8193 ave 8193 max 8193 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  564784 ave 564784 max 564784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564784
Ave neighs/atom = 141.196
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 = 252.984550157689, Press = -0.471328183579893
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13897.969   -13897.969   -14030.376   -14030.376    256.15044    256.15044    47689.469    47689.469    1591.1788    1591.1788 
   31000   -13897.301   -13897.301   -14031.326   -14031.326    259.28131    259.28131    47670.213    47670.213    2007.3034    2007.3034 
Loop time of 23.7827 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.633 ns/day, 6.606 hours/ns, 42.047 timesteps/s
45.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.367     | 23.367     | 23.367     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089173   | 0.089173   | 0.089173   |   0.0 |  0.37
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.29632    | 0.29632    | 0.29632    |   0.0 |  1.25
Other   |            | 0.03049    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8193 ave 8193 max 8193 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  564606 ave 564606 max 564606 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564606
Ave neighs/atom = 141.151
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
47743.1505445186

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0