# 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 = 0.000669003 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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   -13990.677   -13990.677   -14162.886   -14162.886       333.15       333.15    47186.008    47186.008    3898.2008    3898.2008 
    1000   -13803.341   -13803.341   -13980.004   -13980.004    341.76812    341.76812    47926.246    47926.246    960.64893    960.64893 
Loop time of 16.2841 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.306 ns/day, 4.523 hours/ns, 61.410 timesteps/s
64.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.918     | 15.918     | 15.918     |   0.0 | 97.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077087   | 0.077087   | 0.077087   |   0.0 |  0.47
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.25713    | 0.25713    | 0.25713    |   0.0 |  1.58
Other   |            | 0.03157    |            |       |  0.19

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   -13803.341   -13803.341   -13980.004   -13980.004    341.76812    341.76812    47926.246    47926.246    960.64893    960.64893 
    2000   -13820.228   -13820.228   -13990.477   -13990.477    329.35925    329.35925     47933.57     47933.57   -623.87559   -623.87559 
Loop time of 18.1968 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.748 ns/day, 5.055 hours/ns, 54.955 timesteps/s
60.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.845     | 17.845     | 17.845     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090859   | 0.090859   | 0.090859   |   0.0 |  0.50
Output  | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 |   0.0 |  0.00
Modify  | 0.20627    | 0.20627    | 0.20627    |   0.0 |  1.13
Other   |            | 0.0545     |            |       |  0.30

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:  566332 ave 566332 max 566332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 566332
Ave neighs/atom = 141.583
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   -13820.228   -13820.228   -13990.477   -13990.477    329.35925    329.35925     47933.57     47933.57   -623.87559   -623.87559 
    3000   -13809.352   -13809.352   -13979.973   -13979.973    330.07689    330.07689     47979.36     47979.36   -804.89471   -804.89471 
Loop time of 18.0728 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.781 ns/day, 5.020 hours/ns, 55.332 timesteps/s
61.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.685     | 17.685     | 17.685     |   0.0 | 97.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071638   | 0.071638   | 0.071638   |   0.0 |  0.40
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.26609    | 0.26609    | 0.26609    |   0.0 |  1.47
Other   |            | 0.04996    |            |       |  0.28

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:  565716 ave 565716 max 565716 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565716
Ave neighs/atom = 141.429
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   -13809.352   -13809.352   -13979.973   -13979.973    330.07689    330.07689     47979.36     47979.36   -804.89471   -804.89471 
    4000   -13820.072   -13820.072   -13988.303   -13988.303    325.45492    325.45492    47912.725    47912.725    266.00783    266.00783 
Loop time of 17.742 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.870 ns/day, 4.928 hours/ns, 56.363 timesteps/s
63.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.416     | 17.416     | 17.416     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077988   | 0.077988   | 0.077988   |   0.0 |  0.44
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.19813    | 0.19813    | 0.19813    |   0.0 |  1.12
Other   |            | 0.04974    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8172 ave 8172 max 8172 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:  566468 ave 566468 max 566468 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 566468
Ave neighs/atom = 141.617
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   -13820.072   -13820.072   -13988.303   -13988.303    325.45492    325.45492    47912.725    47912.725    266.00783    266.00783 
    5000   -13809.552   -13809.552   -13983.412   -13983.412    336.34439    336.34439    47901.205    47901.205    1214.4456    1214.4456 
Loop time of 16.5269 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.228 ns/day, 4.591 hours/ns, 60.508 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    | 16.175     | 16.175     | 16.175     |   0.0 | 97.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076391   | 0.076391   | 0.076391   |   0.0 |  0.46
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.25621    | 0.25621    | 0.25621    |   0.0 |  1.55
Other   |            | 0.01882    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8192 ave 8192 max 8192 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:  565782 ave 565782 max 565782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565782
Ave neighs/atom = 141.446
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 = 338.611373550945, Press = -26.0625230540391
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   -13809.552   -13809.552   -13983.412   -13983.412    336.34439    336.34439    47901.205    47901.205    1214.4456    1214.4456 
    6000   -13818.097   -13818.097   -13986.578   -13986.578    325.93697    325.93697    47930.593    47930.593    -125.9709    -125.9709 
Loop time of 17.2577 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.006 ns/day, 4.794 hours/ns, 57.945 timesteps/s
65.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.824     | 16.824     | 16.824     |   0.0 | 97.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092708   | 0.092708   | 0.092708   |   0.0 |  0.54
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.2895     | 0.2895     | 0.2895     |   0.0 |  1.68
Other   |            | 0.05118    |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8189 ave 8189 max 8189 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:  566582 ave 566582 max 566582 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 566582
Ave neighs/atom = 141.645
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 = 333.1668620323, Press = 52.9426288519972
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   -13818.097   -13818.097   -13986.578   -13986.578    325.93697    325.93697    47930.593    47930.593    -125.9709    -125.9709 
    7000   -13811.969   -13811.969   -13984.939   -13984.939    334.62147    334.62147    48017.806    48017.806    -2476.303    -2476.303 
Loop time of 16.4269 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.260 ns/day, 4.563 hours/ns, 60.876 timesteps/s
67.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.11      | 16.11      | 16.11      |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064865   | 0.064865   | 0.064865   |   0.0 |  0.39
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.23371    | 0.23371    | 0.23371    |   0.0 |  1.42
Other   |            | 0.01847    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8188 ave 8188 max 8188 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:  566138 ave 566138 max 566138 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 566138
Ave neighs/atom = 141.535
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 = 333.479750658764, Press = -4.51929141717971
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   -13811.969   -13811.969   -13984.939   -13984.939    334.62147    334.62147    48017.806    48017.806    -2476.303    -2476.303 
    8000   -13809.175   -13809.175   -13983.962   -13983.962    338.13655    338.13655    47958.216    47958.216   -532.98761   -532.98761 
Loop time of 15.6695 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.514 ns/day, 4.353 hours/ns, 63.818 timesteps/s
70.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.349     | 15.349     | 15.349     |   0.0 | 97.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051373   | 0.051373   | 0.051373   |   0.0 |  0.33
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.22435    | 0.22435    | 0.22435    |   0.0 |  1.43
Other   |            | 0.04447    |            |       |  0.28

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:  565678 ave 565678 max 565678 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565678
Ave neighs/atom = 141.419
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 = 333.192025837303, Press = -14.151856667182
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   -13809.175   -13809.175   -13983.962   -13983.962    338.13655    338.13655    47958.216    47958.216   -532.98761   -532.98761 
    9000   -13817.671   -13817.671   -13989.273   -13989.273    331.97463    331.97463    47868.992    47868.992    1484.6426    1484.6426 
Loop time of 16.3742 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.277 ns/day, 4.548 hours/ns, 61.072 timesteps/s
68.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.004     | 16.004     | 16.004     |   0.0 | 97.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064969   | 0.064969   | 0.064969   |   0.0 |  0.40
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.27739    | 0.27739    | 0.27739    |   0.0 |  1.69
Other   |            | 0.02754    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8182 ave 8182 max 8182 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:  566058 ave 566058 max 566058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 566058
Ave neighs/atom = 141.514
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 = 333.30902119682, Press = -2.6844180861487
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   -13817.671   -13817.671   -13989.273   -13989.273    331.97463    331.97463    47868.992    47868.992    1484.6426    1484.6426 
   10000   -13805.989   -13805.989   -13981.533   -13981.533    339.60139    339.60139    47919.371    47919.371    905.54978    905.54978 
Loop time of 17.3048 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.993 ns/day, 4.807 hours/ns, 57.788 timesteps/s
64.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.872     | 16.872     | 16.872     |   0.0 | 97.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10387    | 0.10387    | 0.10387    |   0.0 |  0.60
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.30991    | 0.30991    | 0.30991    |   0.0 |  1.79
Other   |            | 0.0185     |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8184 ave 8184 max 8184 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:  566518 ave 566518 max 566518 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 566518
Ave neighs/atom = 141.63
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 = 333.590563760877, Press = 5.59240302344004
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   -13805.989   -13805.989   -13981.533   -13981.533    339.60139    339.60139    47919.371    47919.371    905.54978    905.54978 
   11000   -13815.065   -13815.065   -13985.734   -13985.734    330.16913    330.16913    47956.634    47956.634   -739.89823   -739.89823 
Loop time of 15.6093 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.535 ns/day, 4.336 hours/ns, 64.064 timesteps/s
71.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.311     | 15.311     | 15.311     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072923   | 0.072923   | 0.072923   |   0.0 |  0.47
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.20699    | 0.20699    | 0.20699    |   0.0 |  1.33
Other   |            | 0.01844    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8190 ave 8190 max 8190 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:  566440 ave 566440 max 566440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 566440
Ave neighs/atom = 141.61
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 = 333.655744680132, Press = 2.7049479281884
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   -13815.065   -13815.065   -13985.734   -13985.734    330.16913    330.16913    47956.634    47956.634   -739.89823   -739.89823 
   12000   -13817.424   -13817.424   -13989.586   -13989.586    333.05964    333.05964    47957.089    47957.089   -1144.8829   -1144.8829 
Loop time of 16.8227 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.136 ns/day, 4.673 hours/ns, 59.444 timesteps/s
66.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.513     | 16.513     | 16.513     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074825   | 0.074825   | 0.074825   |   0.0 |  0.44
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.20569    | 0.20569    | 0.20569    |   0.0 |  1.22
Other   |            | 0.02936    |            |       |  0.17

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:  566156 ave 566156 max 566156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 566156
Ave neighs/atom = 141.539
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 = 333.633340243001, Press = -4.94172590211122
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   -13817.424   -13817.424   -13989.586   -13989.586    333.05964    333.05964    47957.089    47957.089   -1144.8829   -1144.8829 
   13000     -13815.4     -13815.4   -13987.589   -13987.589     333.1105     333.1105    47889.711    47889.711    1067.1026    1067.1026 
Loop time of 22.6039 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.822 ns/day, 6.279 hours/ns, 44.240 timesteps/s
48.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.116     | 22.116     | 22.116     |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083867   | 0.083867   | 0.083867   |   0.0 |  0.37
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.35826    | 0.35826    | 0.35826    |   0.0 |  1.58
Other   |            | 0.04602    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8192 ave 8192 max 8192 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:  565666 ave 565666 max 565666 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565666
Ave neighs/atom = 141.417
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 = 333.221537012283, Press = -6.46862709730902
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     -13815.4     -13815.4   -13987.589   -13987.589     333.1105     333.1105    47889.711    47889.711    1067.1026    1067.1026 
   14000   -13810.834   -13810.834   -13985.348   -13985.348    337.60797    337.60797    47860.725    47860.725    2214.8273    2214.8273 
Loop time of 23.5618 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.667 ns/day, 6.545 hours/ns, 42.442 timesteps/s
47.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.014     | 23.014     | 23.014     |   0.0 | 97.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12715    | 0.12715    | 0.12715    |   0.0 |  0.54
Output  | 0.00013518 | 0.00013518 | 0.00013518 |   0.0 |  0.00
Modify  | 0.37579    | 0.37579    | 0.37579    |   0.0 |  1.59
Other   |            | 0.04506    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8189 ave 8189 max 8189 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:  566284 ave 566284 max 566284 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 566284
Ave neighs/atom = 141.571
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 = 333.29631946791, Press = 4.19049216969277
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   -13810.834   -13810.834   -13985.348   -13985.348    337.60797    337.60797    47860.725    47860.725    2214.8273    2214.8273 
   15000   -13815.302   -13815.302   -13988.903   -13988.903    335.84291    335.84291    47938.259    47938.259   -498.49731   -498.49731 
Loop time of 20.6589 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.182 ns/day, 5.739 hours/ns, 48.405 timesteps/s
53.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.232     | 20.232     | 20.232     |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079317   | 0.079317   | 0.079317   |   0.0 |  0.38
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.32837    | 0.32837    | 0.32837    |   0.0 |  1.59
Other   |            | 0.01923    |            |       |  0.09

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:  566782 ave 566782 max 566782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 566782
Ave neighs/atom = 141.696
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 = 333.37351219883, Press = 5.07168195456592
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   -13815.302   -13815.302   -13988.903   -13988.903    335.84291    335.84291    47938.259    47938.259   -498.49731   -498.49731 
   16000   -13815.979   -13815.979   -13986.247   -13986.247    329.39593    329.39593     47954.16     47954.16   -731.16684   -731.16684 
Loop time of 26.0156 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.321 ns/day, 7.227 hours/ns, 38.438 timesteps/s
42.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.503     | 25.503     | 25.503     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12565    | 0.12565    | 0.12565    |   0.0 |  0.48
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.34635    | 0.34635    | 0.34635    |   0.0 |  1.33
Other   |            | 0.04038    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8181 ave 8181 max 8181 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:  566198 ave 566198 max 566198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 566198
Ave neighs/atom = 141.549
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 = 333.458326021396, Press = 0.355262104871087
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   -13815.979   -13815.979   -13986.247   -13986.247    329.39593    329.39593     47954.16     47954.16   -731.16684   -731.16684 
   17000   -13816.726   -13816.726   -13985.589   -13985.589    326.67618    326.67618    47925.592    47925.592    111.51398    111.51398 
Loop time of 25.1378 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.437 ns/day, 6.983 hours/ns, 39.781 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.628     | 24.628     | 24.628     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12691    | 0.12691    | 0.12691    |   0.0 |  0.50
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.36371    | 0.36371    | 0.36371    |   0.0 |  1.45
Other   |            | 0.01891    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8187 ave 8187 max 8187 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:  565926 ave 565926 max 565926 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565926
Ave neighs/atom = 141.482
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 = 333.492235396612, Press = -2.1651565762733
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   -13816.726   -13816.726   -13985.589   -13985.589    326.67618    326.67618    47925.592    47925.592    111.51398    111.51398 
   18000   -13813.005   -13813.005   -13987.274   -13987.274    337.13588    337.13588    47891.897    47891.897    1113.3989    1113.3989 
Loop time of 24.6039 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.512 ns/day, 6.834 hours/ns, 40.644 timesteps/s
44.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.052     | 24.052     | 24.052     |   0.0 | 97.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13781    | 0.13781    | 0.13781    |   0.0 |  0.56
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.39589    | 0.39589    | 0.39589    |   0.0 |  1.61
Other   |            | 0.01854    |            |       |  0.08

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:  566328 ave 566328 max 566328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 566328
Ave neighs/atom = 141.582
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 = 333.484331281723, Press = -2.66302600418857
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   -13813.005   -13813.005   -13987.274   -13987.274    337.13588    337.13588    47891.897    47891.897    1113.3989    1113.3989 
   19000    -13810.55    -13810.55   -13983.663   -13983.663    334.89799    334.89799    47884.556    47884.556    1656.8234    1656.8234 
Loop time of 25.3776 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.405 ns/day, 7.049 hours/ns, 39.405 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.773     | 24.773     | 24.773     |   0.0 | 97.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091485   | 0.091485   | 0.091485   |   0.0 |  0.36
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.46594    | 0.46594    | 0.46594    |   0.0 |  1.84
Other   |            | 0.04693    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8185 ave 8185 max 8185 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:  566508 ave 566508 max 566508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 566508
Ave neighs/atom = 141.627
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 = 333.386663025632, Press = 3.0460076987753
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    -13810.55    -13810.55   -13983.663   -13983.663    334.89799    334.89799    47884.556    47884.556    1656.8234    1656.8234 
   20000   -13814.966   -13814.966   -13984.297   -13984.297    327.58218    327.58218    47977.018    47977.018   -1178.0395   -1178.0395 
Loop time of 25.5744 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.378 ns/day, 7.104 hours/ns, 39.102 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.203     | 25.203     | 25.203     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086252   | 0.086252   | 0.086252   |   0.0 |  0.34
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.26631    | 0.26631    | 0.26631    |   0.0 |  1.04
Other   |            | 0.01868    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8182 ave 8182 max 8182 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:  566800 ave 566800 max 566800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 566800
Ave neighs/atom = 141.7
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 = 333.36975873744, Press = 3.50303729491725
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   -13814.966   -13814.966   -13984.297   -13984.297    327.58218    327.58218    47977.018    47977.018   -1178.0395   -1178.0395 
   21000   -13812.959   -13812.959   -13984.502   -13984.502    331.86229    331.86229    48005.038    48005.038   -2070.0794   -2070.0794 
Loop time of 24.543 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.520 ns/day, 6.818 hours/ns, 40.745 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    | 24.073     | 24.073     | 24.073     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098922   | 0.098922   | 0.098922   |   0.0 |  0.40
Output  | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 |   0.0 |  0.00
Modify  | 0.35206    | 0.35206    | 0.35206    |   0.0 |  1.43
Other   |            | 0.01882    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8181 ave 8181 max 8181 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:  565760 ave 565760 max 565760 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565760
Ave neighs/atom = 141.44
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 = 333.400102732601, Press = -2.83750906769999
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   -13812.959   -13812.959   -13984.502   -13984.502    331.86229    331.86229    48005.038    48005.038   -2070.0794   -2070.0794 
   22000   -13812.354   -13812.354    -13984.24    -13984.24    332.52435    332.52435    47908.485    47908.485    808.27735    808.27735 
Loop time of 24.6461 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.506 ns/day, 6.846 hours/ns, 40.574 timesteps/s
44.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.239     | 24.239     | 24.239     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12006    | 0.12006    | 0.12006    |   0.0 |  0.49
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.24175    | 0.24175    | 0.24175    |   0.0 |  0.98
Other   |            | 0.04478    |            |       |  0.18

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:  565708 ave 565708 max 565708 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565708
Ave neighs/atom = 141.427
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 = 333.560737443271, Press = -2.52618585727518
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   -13812.354   -13812.354    -13984.24    -13984.24    332.52435    332.52435    47908.485    47908.485    808.27735    808.27735 
   23000   -13818.087   -13818.087    -13989.86    -13989.86    332.30623    332.30623    47897.534    47897.534    596.06765    596.06765 
Loop time of 23.5536 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.668 ns/day, 6.543 hours/ns, 42.456 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    | 23.114     | 23.114     | 23.114     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11298    | 0.11298    | 0.11298    |   0.0 |  0.48
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.29041    | 0.29041    | 0.29041    |   0.0 |  1.23
Other   |            | 0.03597    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8190 ave 8190 max 8190 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:  566568 ave 566568 max 566568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 566568
Ave neighs/atom = 141.642
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 = 333.522745789063, Press = 0.134383641561271
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   -13818.087   -13818.087    -13989.86    -13989.86    332.30623    332.30623    47897.534    47897.534    596.06765    596.06765 
   24000   -13814.551   -13814.551   -13989.646   -13989.646      338.733      338.733    47926.428    47926.428   -142.86392   -142.86392 
Loop time of 23.6344 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.656 ns/day, 6.565 hours/ns, 42.311 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    | 23.132     | 23.132     | 23.132     |   0.0 | 97.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08627    | 0.08627    | 0.08627    |   0.0 |  0.37
Output  | 0.017059   | 0.017059   | 0.017059   |   0.0 |  0.07
Modify  | 0.36708    | 0.36708    | 0.36708    |   0.0 |  1.55
Other   |            | 0.03179    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8187 ave 8187 max 8187 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:  565862 ave 565862 max 565862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565862
Ave neighs/atom = 141.465
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 = 333.566522902708, Press = -0.266514275417136
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   -13814.551   -13814.551   -13989.646   -13989.646      338.733      338.733    47926.428    47926.428   -142.86392   -142.86392 
   25000   -13807.798   -13807.798   -13983.195   -13983.195    339.31721    339.31721    47938.864    47938.864    210.09789    210.09789 
Loop time of 23.9597 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.606 ns/day, 6.655 hours/ns, 41.737 timesteps/s
45.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.411     | 23.411     | 23.411     |   0.0 | 97.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16206    | 0.16206    | 0.16206    |   0.0 |  0.68
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34621    | 0.34621    | 0.34621    |   0.0 |  1.44
Other   |            | 0.04046    |            |       |  0.17

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:  565754 ave 565754 max 565754 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565754
Ave neighs/atom = 141.439
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 = 333.609601195212, Press = 1.38833462204767
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   -13807.798   -13807.798   -13983.195   -13983.195    339.31721    339.31721    47938.864    47938.864    210.09789    210.09789 
   26000    -13811.59    -13811.59   -13984.574   -13984.574    334.64913    334.64913     47973.81     47973.81     -1077.44     -1077.44 
Loop time of 24.0285 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.596 ns/day, 6.675 hours/ns, 41.617 timesteps/s
46.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.544     | 23.544     | 23.544     |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086255   | 0.086255   | 0.086255   |   0.0 |  0.36
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.37852    | 0.37852    | 0.37852    |   0.0 |  1.58
Other   |            | 0.0194     |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8190 ave 8190 max 8190 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:  566186 ave 566186 max 566186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 566186
Ave neighs/atom = 141.547
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 = 333.597572104516, Press = 0.882505813221868
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    -13811.59    -13811.59   -13984.574   -13984.574    334.64913    334.64913     47973.81     47973.81     -1077.44     -1077.44 
   27000   -13814.117   -13814.117   -13986.482   -13986.482    333.45176    333.45176    47949.709    47949.709   -593.55209   -593.55209 
Loop time of 23.4317 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.687 ns/day, 6.509 hours/ns, 42.677 timesteps/s
47.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.99      | 22.99      | 22.99      |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098039   | 0.098039   | 0.098039   |   0.0 |  0.42
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.31073    | 0.31073    | 0.31073    |   0.0 |  1.33
Other   |            | 0.03336    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8187 ave 8187 max 8187 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:  566134 ave 566134 max 566134 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 566134
Ave neighs/atom = 141.534
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 = 333.551668200795, Press = -1.42587891083871
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   -13814.117   -13814.117   -13986.482   -13986.482    333.45176    333.45176    47949.709    47949.709   -593.55209   -593.55209 
   28000   -13819.526   -13819.526   -13989.369   -13989.369    328.57227    328.57227    47888.342    47888.342     921.2188     921.2188 
Loop time of 23.3462 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.701 ns/day, 6.485 hours/ns, 42.834 timesteps/s
46.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.72      | 22.72      | 22.72      |   0.0 | 97.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13017    | 0.13017    | 0.13017    |   0.0 |  0.56
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.46651    | 0.46651    | 0.46651    |   0.0 |  2.00
Other   |            | 0.0297     |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8192 ave 8192 max 8192 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:  566104 ave 566104 max 566104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 566104
Ave neighs/atom = 141.526
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 = 333.475032039282, Press = -0.547594138189691
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   -13819.526   -13819.526   -13989.369   -13989.369    328.57227    328.57227    47888.342    47888.342     921.2188     921.2188 
   29000   -13815.321   -13815.321   -13987.367   -13987.367    332.83499    332.83499    47872.817    47872.817     1575.848     1575.848 
Loop time of 22.0146 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.925 ns/day, 6.115 hours/ns, 45.424 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.56      | 21.56      | 21.56      |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096903   | 0.096903   | 0.096903   |   0.0 |  0.44
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.33941    | 0.33941    | 0.33941    |   0.0 |  1.54
Other   |            | 0.01874    |            |       |  0.09

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:  565854 ave 565854 max 565854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565854
Ave neighs/atom = 141.464
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 = 333.431128677041, Press = 1.56106744276162
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   -13815.321   -13815.321   -13987.367   -13987.367    332.83499    332.83499    47872.817    47872.817     1575.848     1575.848 
   30000   -13812.377   -13812.377   -13982.998   -13982.998    330.07898    330.07898    47976.356    47976.356   -1044.3674   -1044.3674 
Loop time of 23.0561 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.747 ns/day, 6.404 hours/ns, 43.373 timesteps/s
47.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.594     | 22.594     | 22.594     |   0.0 | 98.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11418    | 0.11418    | 0.11418    |   0.0 |  0.50
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.29315    | 0.29315    | 0.29315    |   0.0 |  1.27
Other   |            | 0.05474    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8185 ave 8185 max 8185 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:  566500 ave 566500 max 566500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 566500
Ave neighs/atom = 141.625
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 = 333.387365646794, Press = 2.30274953383625
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   -13812.377   -13812.377   -13982.998   -13982.998    330.07898    330.07898    47976.356    47976.356   -1044.3674   -1044.3674 
   31000   -13824.216   -13824.216   -13990.527   -13990.527    321.73916    321.73916    47958.995    47958.995   -1442.0218   -1442.0218 
Loop time of 22.7556 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.797 ns/day, 6.321 hours/ns, 43.945 timesteps/s
47.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.327     | 22.327     | 22.327     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053011   | 0.053011   | 0.053011   |   0.0 |  0.23
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.31778    | 0.31778    | 0.31778    |   0.0 |  1.40
Other   |            | 0.05734    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8176 ave 8176 max 8176 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:  566226 ave 566226 max 566226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 566226
Ave neighs/atom = 141.556
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 = 333.302198758263, Press = -0.992488751984616
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 
   31000   -13824.216   -13824.216   -13990.527   -13990.527    321.73916    321.73916    47958.995    47958.995   -1442.0218   -1442.0218 
   32000    -13812.78    -13812.78   -13983.966   -13983.966    331.17191    331.17191    47908.573    47908.573    880.48162    880.48162 
Loop time of 20.1547 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.287 ns/day, 5.599 hours/ns, 49.616 timesteps/s
54.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.744     | 19.744     | 19.744     |   0.0 | 97.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052424   | 0.052424   | 0.052424   |   0.0 |  0.26
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.33914    | 0.33914    | 0.33914    |   0.0 |  1.68
Other   |            | 0.01886    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8185 ave 8185 max 8185 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:  565488 ave 565488 max 565488 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565488
Ave neighs/atom = 141.372
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 = 333.239601143026, Press = -0.299555296144346
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 
   32000    -13812.78    -13812.78   -13983.966   -13983.966    331.17191    331.17191    47908.573    47908.573    880.48162    880.48162 
   33000    -13810.04    -13810.04   -13985.603   -13985.603    339.63893    339.63893    47937.739    47937.739   -72.869076   -72.869076 
Loop time of 20.6588 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.182 ns/day, 5.739 hours/ns, 48.405 timesteps/s
53.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.295     | 20.295     | 20.295     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066967   | 0.066967   | 0.066967   |   0.0 |  0.32
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.27557    | 0.27557    | 0.27557    |   0.0 |  1.33
Other   |            | 0.02137    |            |       |  0.10

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:  566252 ave 566252 max 566252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 566252
Ave neighs/atom = 141.563
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
47929.8586452031

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0