# 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 4.525483399629593*${_u_distance}
variable latticeconst_converted equal 4.525483399629593*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.52548339962959
Lattice spacing in x,y,z = 4.5254834 4.5254834 4.5254834
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (45.254834 45.254834 45.254834)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 40.078*${_u_mass}
variable mass_converted equal 40.078*1

kim_interactions Ca
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_KimJeonLee_2015_MgCa__MO_611309973581_000
pair_coeff * * Ca
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 40.078

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 92681.9000258757    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 92681.9000258757/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 92681.9000258757/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 92681.9000258757/(1*1*${_u_distance})
variable      V0_metal equal 92681.9000258757/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 92681.9000258757*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 92681.9000258757 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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -6027.791    -6027.791        -6200        -6200       333.15       333.15      92681.9      92681.9      1984.63      1984.63 
    1000   -5854.9758   -5854.9758   -6029.5066   -6029.5066    337.64162    337.64162    95308.013    95308.013   -77.642017   -77.642017 
Loop time of 198.397 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.435 ns/day, 55.110 hours/ns, 5.040 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    | 197.85     | 197.85     | 197.85     |   0.0 | 99.72
Neigh   | 0.2868     | 0.2868     | 0.2868     |   0.0 |  0.14
Comm    | 0.043861   | 0.043861   | 0.043861   |   0.0 |  0.02
Output  | 4.21e-05   | 4.21e-05   | 4.21e-05   |   0.0 |  0.00
Modify  | 0.19962    | 0.19962    | 0.19962    |   0.0 |  0.10
Other   |            | 0.01872    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6341.00 ave        6341 max        6341 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      537890.0 ave      537890 max      537890 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537890
Ave neighs/atom = 134.47250
Neighbor list builds = 10
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) = 5.377 | 5.377 | 5.377 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -5854.9758   -5854.9758   -6029.5066   -6029.5066    337.64162    337.64162    95308.013    95308.013   -77.642017   -77.642017 
    2000   -5868.1266   -5868.1266   -6040.3468   -6040.3468    333.17167    333.17167    95242.587    95242.587   -236.08983   -236.08983 
Loop time of 182.744 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.473 ns/day, 50.762 hours/ns, 5.472 timesteps/s
74.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 182.24     | 182.24     | 182.24     |   0.0 | 99.73
Neigh   | 0.22001    | 0.22001    | 0.22001    |   0.0 |  0.12
Comm    | 0.048885   | 0.048885   | 0.048885   |   0.0 |  0.03
Output  | 4.73e-05   | 4.73e-05   | 4.73e-05   |   0.0 |  0.00
Modify  | 0.21187    | 0.21187    | 0.21187    |   0.0 |  0.12
Other   |            | 0.01867    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6399.00 ave        6399 max        6399 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      538958.0 ave      538958 max      538958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538958
Ave neighs/atom = 134.73950
Neighbor list builds = 9
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) = 5.377 | 5.377 | 5.377 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -5868.1266   -5868.1266   -6040.3468   -6040.3468    333.17167    333.17167    95242.587    95242.587   -236.08983   -236.08983 
    3000   -5853.2663   -5853.2663   -6031.1947   -6031.1947    344.21438    344.21438    95312.173    95312.173   -80.880822   -80.880822 
Loop time of 176.015 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.491 ns/day, 48.893 hours/ns, 5.681 timesteps/s
77.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 175.57     | 175.57     | 175.57     |   0.0 | 99.75
Neigh   | 0.16961    | 0.16961    | 0.16961    |   0.0 |  0.10
Comm    | 0.043366   | 0.043366   | 0.043366   |   0.0 |  0.02
Output  | 5.74e-05   | 5.74e-05   | 5.74e-05   |   0.0 |  0.00
Modify  | 0.21624    | 0.21624    | 0.21624    |   0.0 |  0.12
Other   |            | 0.01838    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6357.00 ave        6357 max        6357 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      538362.0 ave      538362 max      538362 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538362
Ave neighs/atom = 134.59050
Neighbor list builds = 9
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) = 5.377 | 5.377 | 5.377 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -5853.2663   -5853.2663   -6031.1947   -6031.1947    344.21438    344.21438    95312.173    95312.173   -80.880822   -80.880822 
    4000   -5866.2262   -5866.2262   -6037.4671   -6037.4671    331.27731    331.27731    95134.492    95134.492    174.37619    174.37619 
Loop time of 170.632 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.506 ns/day, 47.398 hours/ns, 5.861 timesteps/s
80.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 170.19     | 170.19     | 170.19     |   0.0 | 99.74
Neigh   | 0.18027    | 0.18027    | 0.18027    |   0.0 |  0.11
Comm    | 0.084557   | 0.084557   | 0.084557   |   0.0 |  0.05
Output  | 4.75e-05   | 4.75e-05   | 4.75e-05   |   0.0 |  0.00
Modify  | 0.16168    | 0.16168    | 0.16168    |   0.0 |  0.09
Other   |            | 0.01866    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6302.00 ave        6302 max        6302 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      538712.0 ave      538712 max      538712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538712
Ave neighs/atom = 134.67800
Neighbor list builds = 10
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) = 5.377 | 5.377 | 5.377 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -5866.2262   -5866.2262   -6037.4671   -6037.4671    331.27731    331.27731    95134.492    95134.492    174.37619    174.37619 
    5000   -5856.7757   -5856.7757   -6030.4207   -6030.4207    335.92808    335.92808    95375.408    95375.408   -294.38108   -294.38108 
Loop time of 172.492 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.501 ns/day, 47.914 hours/ns, 5.797 timesteps/s
79.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 172.04     | 172.04     | 172.04     |   0.0 | 99.74
Neigh   | 0.18378    | 0.18378    | 0.18378    |   0.0 |  0.11
Comm    | 0.064619   | 0.064619   | 0.064619   |   0.0 |  0.04
Output  | 3.39e-05   | 3.39e-05   | 3.39e-05   |   0.0 |  0.00
Modify  | 0.18081    | 0.18081    | 0.18081    |   0.0 |  0.10
Other   |            | 0.01883    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6353.00 ave        6353 max        6353 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      538440.0 ave      538440 max      538440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538440
Ave neighs/atom = 134.61000
Neighbor list builds = 9
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 = 335.661810914049, Press = 0.743927477809785
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -5856.7757   -5856.7757   -6030.4207   -6030.4207    335.92808    335.92808    95375.408    95375.408   -294.38108   -294.38108 
    6000   -5865.2843   -5865.2843   -6032.6736   -6032.6736     323.8258     323.8258    95365.194    95365.194   -321.59229   -321.59229 
Loop time of 170.102 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.508 ns/day, 47.251 hours/ns, 5.879 timesteps/s
80.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 169.62     | 169.62     | 169.62     |   0.0 | 99.71
Neigh   | 0.18564    | 0.18564    | 0.18564    |   0.0 |  0.11
Comm    | 0.11963    | 0.11963    | 0.11963    |   0.0 |  0.07
Output  | 4.05e-05   | 4.05e-05   | 4.05e-05   |   0.0 |  0.00
Modify  | 0.16163    | 0.16163    | 0.16163    |   0.0 |  0.10
Other   |            | 0.0185     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6340.00 ave        6340 max        6340 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      538034.0 ave      538034 max      538034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538034
Ave neighs/atom = 134.50850
Neighbor list builds = 9
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 = 333.371431889729, Press = -31.7634563745441
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -5865.2843   -5865.2843   -6032.6736   -6032.6736     323.8258     323.8258    95365.194    95365.194   -321.59229   -321.59229 
    7000   -5856.4978   -5856.4978   -6029.6123   -6029.6123    334.90173    334.90173    95036.355    95036.355    699.57229    699.57229 
Loop time of 172.883 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.500 ns/day, 48.023 hours/ns, 5.784 timesteps/s
79.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 172.43     | 172.43     | 172.43     |   0.0 | 99.74
Neigh   | 0.18384    | 0.18384    | 0.18384    |   0.0 |  0.11
Comm    | 0.050716   | 0.050716   | 0.050716   |   0.0 |  0.03
Output  | 3.04e-05   | 3.04e-05   | 3.04e-05   |   0.0 |  0.00
Modify  | 0.1944     | 0.1944     | 0.1944     |   0.0 |  0.11
Other   |            | 0.02295    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6319.00 ave        6319 max        6319 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      537812.0 ave      537812 max      537812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537812
Ave neighs/atom = 134.45300
Neighbor list builds = 10
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 = 333.268791491774, Press = -13.4011142429938
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -5856.4978   -5856.4978   -6029.6123   -6029.6123    334.90173    334.90173    95036.355    95036.355    699.57229    699.57229 
    8000   -5861.3675   -5861.3675   -6033.0816   -6033.0816    332.19267    332.19267     95147.66     95147.66    303.88215    303.88215 
Loop time of 172.765 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.500 ns/day, 47.990 hours/ns, 5.788 timesteps/s
79.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 172.34     | 172.34     | 172.34     |   0.0 | 99.75
Neigh   | 0.14309    | 0.14309    | 0.14309    |   0.0 |  0.08
Comm    | 0.043764   | 0.043764   | 0.043764   |   0.0 |  0.03
Output  | 3.56e-05   | 3.56e-05   | 3.56e-05   |   0.0 |  0.00
Modify  | 0.20382    | 0.20382    | 0.20382    |   0.0 |  0.12
Other   |            | 0.03877    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6322.00 ave        6322 max        6322 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      538748.0 ave      538748 max      538748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538748
Ave neighs/atom = 134.68700
Neighbor list builds = 9
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 = 333.511777883418, Press = 4.72710279826138
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -5861.3675   -5861.3675   -6033.0816   -6033.0816    332.19267    332.19267     95147.66     95147.66    303.88215    303.88215 
    9000   -5857.5935   -5857.5935   -6033.0764   -6033.0764    339.48369    339.48369    95409.059    95409.059   -466.60394   -466.60394 
Loop time of 169.338 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.510 ns/day, 47.038 hours/ns, 5.905 timesteps/s
81.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 168.88     | 168.88     | 168.88     |   0.0 | 99.73
Neigh   | 0.16526    | 0.16526    | 0.16526    |   0.0 |  0.10
Comm    | 0.064518   | 0.064518   | 0.064518   |   0.0 |  0.04
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.21216    | 0.21216    | 0.21216    |   0.0 |  0.13
Other   |            | 0.01841    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6328.00 ave        6328 max        6328 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      537914.0 ave      537914 max      537914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537914
Ave neighs/atom = 134.47850
Neighbor list builds = 10
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 = 333.450557538297, Press = 0.120732980168154
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -5857.5935   -5857.5935   -6033.0764   -6033.0764    339.48369    339.48369    95409.059    95409.059   -466.60394   -466.60394 
   10000   -5861.1273   -5861.1273   -6034.0048   -6034.0048    334.44318    334.44318    95246.889    95246.889    -44.78442    -44.78442 
Loop time of 183.081 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.472 ns/day, 50.856 hours/ns, 5.462 timesteps/s
75.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 182.64     | 182.64     | 182.64     |   0.0 | 99.76
Neigh   | 0.18541    | 0.18541    | 0.18541    |   0.0 |  0.10
Comm    | 0.043633   | 0.043633   | 0.043633   |   0.0 |  0.02
Output  | 3.76e-05   | 3.76e-05   | 3.76e-05   |   0.0 |  0.00
Modify  | 0.19516    | 0.19516    | 0.19516    |   0.0 |  0.11
Other   |            | 0.01863    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6361.00 ave        6361 max        6361 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      538448.0 ave      538448 max      538448 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538448
Ave neighs/atom = 134.61200
Neighbor list builds = 9
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 = 333.448970443284, Press = -4.6150512338862
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -5861.1273   -5861.1273   -6034.0048   -6034.0048    334.44318    334.44318    95246.889    95246.889    -44.78442    -44.78442 
   11000   -5862.4073   -5862.4073   -6035.4491   -6035.4491      334.761      334.761    95113.371    95113.371    333.78624    333.78624 
Loop time of 220.845 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.391 ns/day, 61.346 hours/ns, 4.528 timesteps/s
61.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 220.26     | 220.26     | 220.26     |   0.0 | 99.74
Neigh   | 0.26839    | 0.26839    | 0.26839    |   0.0 |  0.12
Comm    | 0.066202   | 0.066202   | 0.066202   |   0.0 |  0.03
Output  | 0.0001144  | 0.0001144  | 0.0001144  |   0.0 |  0.00
Modify  | 0.22876    | 0.22876    | 0.22876    |   0.0 |  0.10
Other   |            | 0.01891    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6287.00 ave        6287 max        6287 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      538978.0 ave      538978 max      538978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538978
Ave neighs/atom = 134.74450
Neighbor list builds = 9
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 = 333.386539319243, Press = 0.336069501123406
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -5862.4073   -5862.4073   -6035.4491   -6035.4491      334.761      334.761    95113.371    95113.371    333.78624    333.78624 
   12000   -5857.7084   -5857.7084   -6032.5784   -6032.5784    338.29791    338.29791    95459.045    95459.045   -548.55343   -548.55343 
Loop time of 216.422 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.399 ns/day, 60.117 hours/ns, 4.621 timesteps/s
63.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 215.87     | 215.87     | 215.87     |   0.0 | 99.75
Neigh   | 0.26152    | 0.26152    | 0.26152    |   0.0 |  0.12
Comm    | 0.064517   | 0.064517   | 0.064517   |   0.0 |  0.03
Output  | 3.28e-05   | 3.28e-05   | 3.28e-05   |   0.0 |  0.00
Modify  | 0.18547    | 0.18547    | 0.18547    |   0.0 |  0.09
Other   |            | 0.03866    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6349.00 ave        6349 max        6349 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      538252.0 ave      538252 max      538252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538252
Ave neighs/atom = 134.56300
Neighbor list builds = 10
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 = 333.574052982928, Press = 1.56035871703005
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -5857.7084   -5857.7084   -6032.5784   -6032.5784    338.29791    338.29791    95459.045    95459.045   -548.55343   -548.55343 
   13000   -5859.4813   -5859.4813   -6029.8971   -6029.8971     329.6809     329.6809    95462.723    95462.723    -513.5757    -513.5757 
Loop time of 214.232 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.403 ns/day, 59.509 hours/ns, 4.668 timesteps/s
63.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 213.59     | 213.59     | 213.59     |   0.0 | 99.70
Neigh   | 0.31267    | 0.31267    | 0.31267    |   0.0 |  0.15
Comm    | 0.099612   | 0.099612   | 0.099612   |   0.0 |  0.05
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.21544    | 0.21544    | 0.21544    |   0.0 |  0.10
Other   |            | 0.0184     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6371.00 ave        6371 max        6371 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      537458.0 ave      537458 max      537458 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537458
Ave neighs/atom = 134.36450
Neighbor list builds = 10
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 = 333.406377577678, Press = -3.58120649231326
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -5859.4813   -5859.4813   -6029.8971   -6029.8971     329.6809     329.6809    95462.723    95462.723    -513.5757    -513.5757 
   14000   -5857.8564   -5857.8564   -6031.8946   -6031.8946    336.68871    336.68871    95182.852    95182.852    262.03597    262.03597 
Loop time of 215.951 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.400 ns/day, 59.986 hours/ns, 4.631 timesteps/s
63.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 215.29     | 215.29     | 215.29     |   0.0 | 99.70
Neigh   | 0.27276    | 0.27276    | 0.27276    |   0.0 |  0.13
Comm    | 0.064839   | 0.064839   | 0.064839   |   0.0 |  0.03
Output  | 3.42e-05   | 3.42e-05   | 3.42e-05   |   0.0 |  0.00
Modify  | 0.27938    | 0.27938    | 0.27938    |   0.0 |  0.13
Other   |            | 0.03881    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6397.00 ave        6397 max        6397 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      538648.0 ave      538648 max      538648 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538648
Ave neighs/atom = 134.66200
Neighbor list builds = 10
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 = 333.50393258147, Press = -2.24870424682489
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -5857.8564   -5857.8564   -6031.8946   -6031.8946    336.68871    336.68871    95182.852    95182.852    262.03597    262.03597 
   15000   -5863.6462   -5863.6462   -6033.9037   -6033.9037    329.37473    329.37473    95136.591    95136.591    301.42931    301.42931 
Loop time of 212.856 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.406 ns/day, 59.127 hours/ns, 4.698 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    | 212.36     | 212.36     | 212.36     |   0.0 | 99.77
Neigh   | 0.20925    | 0.20925    | 0.20925    |   0.0 |  0.10
Comm    | 0.044899   | 0.044899   | 0.044899   |   0.0 |  0.02
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.22292    | 0.22292    | 0.22292    |   0.0 |  0.10
Other   |            | 0.01836    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6288.00 ave        6288 max        6288 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      538778.0 ave      538778 max      538778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538778
Ave neighs/atom = 134.69450
Neighbor list builds = 9
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 = 333.394811839891, Press = -0.0363280700713417
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -5863.6462   -5863.6462   -6033.9037   -6033.9037    329.37473    329.37473    95136.591    95136.591    301.42931    301.42931 
   16000   -5862.2148   -5862.2148   -6037.3792   -6037.3792    338.86735    338.86735    95251.509    95251.509   -84.667359   -84.667359 
Loop time of 215.495 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.401 ns/day, 59.860 hours/ns, 4.640 timesteps/s
63.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 214.92     | 214.92     | 214.92     |   0.0 | 99.74
Neigh   | 0.2345     | 0.2345     | 0.2345     |   0.0 |  0.11
Comm    | 0.064937   | 0.064937   | 0.064937   |   0.0 |  0.03
Output  | 5.31e-05   | 5.31e-05   | 5.31e-05   |   0.0 |  0.00
Modify  | 0.25285    | 0.25285    | 0.25285    |   0.0 |  0.12
Other   |            | 0.01862    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6341.00 ave        6341 max        6341 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      538408.0 ave      538408 max      538408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538408
Ave neighs/atom = 134.60200
Neighbor list builds = 9
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 = 333.501185306836, Press = 0.0609432814127131
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -5862.2148   -5862.2148   -6037.3792   -6037.3792    338.86735    338.86735    95251.509    95251.509   -84.667359   -84.667359 
   17000   -5859.7759   -5859.7759   -6032.8479   -6032.8479    334.81966    334.81966    95424.737    95424.737   -504.77747   -504.77747 
Loop time of 208.872 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.414 ns/day, 58.020 hours/ns, 4.788 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    | 208.29     | 208.29     | 208.29     |   0.0 | 99.72
Neigh   | 0.21724    | 0.21724    | 0.21724    |   0.0 |  0.10
Comm    | 0.088018   | 0.088018   | 0.088018   |   0.0 |  0.04
Output  | 3.56e-05   | 3.56e-05   | 3.56e-05   |   0.0 |  0.00
Modify  | 0.24263    | 0.24263    | 0.24263    |   0.0 |  0.12
Other   |            | 0.03835    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6354.00 ave        6354 max        6354 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      538290.0 ave      538290 max      538290 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538290
Ave neighs/atom = 134.57250
Neighbor list builds = 10
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 = 333.429237918869, Press = -0.967254221464535
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -5859.7759   -5859.7759   -6032.8479   -6032.8479    334.81966    334.81966    95424.737    95424.737   -504.77747   -504.77747 
   18000   -5858.9003   -5858.9003    -6032.172    -6032.172    335.20589    335.20589    95205.952    95205.952    189.04105    189.04105 
Loop time of 197.287 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.438 ns/day, 54.802 hours/ns, 5.069 timesteps/s
69.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 196.8      | 196.8      | 196.8      |   0.0 | 99.75
Neigh   | 0.22573    | 0.22573    | 0.22573    |   0.0 |  0.11
Comm    | 0.043562   | 0.043562   | 0.043562   |   0.0 |  0.02
Output  | 2.77e-05   | 2.77e-05   | 2.77e-05   |   0.0 |  0.00
Modify  | 0.20264    | 0.20264    | 0.20264    |   0.0 |  0.10
Other   |            | 0.01823    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6176.00 ave        6176 max        6176 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      537226.0 ave      537226 max      537226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537226
Ave neighs/atom = 134.30650
Neighbor list builds = 10
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 = 333.567243161356, Press = -6.03172163286043
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -5858.9003   -5858.9003    -6032.172    -6032.172    335.20589    335.20589    95205.952    95205.952    189.04105    189.04105 
   19000   -5863.1123   -5863.1123   -6033.8398   -6033.8398      330.284      330.284    95011.158    95011.158    602.22486    602.22486 
Loop time of 197.644 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.437 ns/day, 54.901 hours/ns, 5.060 timesteps/s
69.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 196.97     | 196.97     | 196.97     |   0.0 | 99.66
Neigh   | 0.25187    | 0.25187    | 0.25187    |   0.0 |  0.13
Comm    | 0.064028   | 0.064028   | 0.064028   |   0.0 |  0.03
Output  | 3.66e-05   | 3.66e-05   | 3.66e-05   |   0.0 |  0.00
Modify  | 0.32253    | 0.32253    | 0.32253    |   0.0 |  0.16
Other   |            | 0.03843    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6343.00 ave        6343 max        6343 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      538484.0 ave      538484 max      538484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538484
Ave neighs/atom = 134.62100
Neighbor list builds = 10
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 = 333.57124173292, Press = -0.242625239108183
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -5863.1123   -5863.1123   -6033.8398   -6033.8398      330.284      330.284    95011.158    95011.158    602.22486    602.22486 
   20000   -5857.8447   -5857.8447   -6031.4933   -6031.4933     335.9349     335.9349    95260.366    95260.366    8.6778977    8.6778977 
Loop time of 201.156 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.430 ns/day, 55.877 hours/ns, 4.971 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    | 200.62     | 200.62     | 200.62     |   0.0 | 99.74
Neigh   | 0.20598    | 0.20598    | 0.20598    |   0.0 |  0.10
Comm    | 0.063994   | 0.063994   | 0.063994   |   0.0 |  0.03
Output  | 2.92e-05   | 2.92e-05   | 2.92e-05   |   0.0 |  0.00
Modify  | 0.24418    | 0.24418    | 0.24418    |   0.0 |  0.12
Other   |            | 0.01875    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6389.00 ave        6389 max        6389 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      538834.0 ave      538834 max      538834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538834
Ave neighs/atom = 134.70850
Neighbor list builds = 9
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 = 333.433196875924, Press = 0.525278709074974
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -5857.8447   -5857.8447   -6031.4933   -6031.4933     335.9349     335.9349    95260.366    95260.366    8.6778977    8.6778977 
   21000   -5864.4752   -5864.4752   -6033.7026   -6033.7026    327.38196    327.38196    95318.498    95318.498   -247.93514   -247.93514 
Loop time of 192.623 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.449 ns/day, 53.506 hours/ns, 5.191 timesteps/s
71.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 192.01     | 192.01     | 192.01     |   0.0 | 99.68
Neigh   | 0.20895    | 0.20895    | 0.20895    |   0.0 |  0.11
Comm    | 0.043987   | 0.043987   | 0.043987   |   0.0 |  0.02
Output  | 6.21e-05   | 6.21e-05   | 6.21e-05   |   0.0 |  0.00
Modify  | 0.34355    | 0.34355    | 0.34355    |   0.0 |  0.18
Other   |            | 0.01861    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6273.00 ave        6273 max        6273 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      538578.0 ave      538578 max      538578 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538578
Ave neighs/atom = 134.64450
Neighbor list builds = 9
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 = 333.320092650398, Press = -0.597194198131688
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -5864.4752   -5864.4752   -6033.7026   -6033.7026    327.38196    327.38196    95318.498    95318.498   -247.93514   -247.93514 
   22000   -5855.2907   -5855.2907   -6031.0504   -6031.0504    340.01906    340.01906    95218.848    95218.848    239.16772    239.16772 
Loop time of 188.145 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.459 ns/day, 52.262 hours/ns, 5.315 timesteps/s
72.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 187.61     | 187.61     | 187.61     |   0.0 | 99.71
Neigh   | 0.24517    | 0.24517    | 0.24517    |   0.0 |  0.13
Comm    | 0.079051   | 0.079051   | 0.079051   |   0.0 |  0.04
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.17466    | 0.17466    | 0.17466    |   0.0 |  0.09
Other   |            | 0.03826    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6313.00 ave        6313 max        6313 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      538508.0 ave      538508 max      538508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538508
Ave neighs/atom = 134.62700
Neighbor list builds = 9
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 = 333.362773902531, Press = -1.50392907972359
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -5855.2907   -5855.2907   -6031.0504   -6031.0504    340.01906    340.01906    95218.848    95218.848    239.16772    239.16772 
   23000   -5861.5621   -5861.5621   -6035.4666   -6035.4666    336.43006    336.43006    94995.589    94995.589    648.72779    648.72779 
Loop time of 198.427 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.435 ns/day, 55.119 hours/ns, 5.040 timesteps/s
68.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 197.89     | 197.89     | 197.89     |   0.0 | 99.73
Neigh   | 0.24704    | 0.24704    | 0.24704    |   0.0 |  0.12
Comm    | 0.043827   | 0.043827   | 0.043827   |   0.0 |  0.02
Output  | 3.69e-05   | 3.69e-05   | 3.69e-05   |   0.0 |  0.00
Modify  | 0.22866    | 0.22866    | 0.22866    |   0.0 |  0.12
Other   |            | 0.01812    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6422.00 ave        6422 max        6422 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      539392.0 ave      539392 max      539392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539392
Ave neighs/atom = 134.84800
Neighbor list builds = 10
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 = 333.372871402108, Press = 0.951136264873209
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -5861.5621   -5861.5621   -6035.4666   -6035.4666    336.43006    336.43006    94995.589    94995.589    648.72779    648.72779 
   24000   -5857.7883   -5857.7883   -6032.7848   -6032.7848    338.54262    338.54262    95385.601    95385.601   -287.37802   -287.37802 
Loop time of 191.402 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.451 ns/day, 53.167 hours/ns, 5.225 timesteps/s
71.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 190.88     | 190.88     | 190.88     |   0.0 | 99.73
Neigh   | 0.22653    | 0.22653    | 0.22653    |   0.0 |  0.12
Comm    | 0.096059   | 0.096059   | 0.096059   |   0.0 |  0.05
Output  | 3.46e-05   | 3.46e-05   | 3.46e-05   |   0.0 |  0.00
Modify  | 0.18273    | 0.18273    | 0.18273    |   0.0 |  0.10
Other   |            | 0.01842    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6319.00 ave        6319 max        6319 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      538582.0 ave      538582 max      538582 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538582
Ave neighs/atom = 134.64550
Neighbor list builds = 9
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 = 333.341578516265, Press = 0.975336363610772
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -5857.7883   -5857.7883   -6032.7848   -6032.7848    338.54262    338.54262    95385.601    95385.601   -287.37802   -287.37802 
   25000   -5861.7213   -5861.7213   -6032.5186   -6032.5186    330.41885    330.41885    95325.199    95325.199   -188.09332   -188.09332 
Loop time of 166.746 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.518 ns/day, 46.318 hours/ns, 5.997 timesteps/s
82.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 166.27     | 166.27     | 166.27     |   0.0 | 99.72
Neigh   | 0.18746    | 0.18746    | 0.18746    |   0.0 |  0.11
Comm    | 0.043735   | 0.043735   | 0.043735   |   0.0 |  0.03
Output  | 3.73e-05   | 3.73e-05   | 3.73e-05   |   0.0 |  0.00
Modify  | 0.2049     | 0.2049     | 0.2049     |   0.0 |  0.12
Other   |            | 0.03869    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6341.00 ave        6341 max        6341 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      538858.0 ave      538858 max      538858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538858
Ave neighs/atom = 134.71450
Neighbor list builds = 9
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 = 333.288138921616, Press = -0.201423724320653
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -5861.7213   -5861.7213   -6032.5186   -6032.5186    330.41885    330.41885    95325.199    95325.199   -188.09332   -188.09332 
   26000   -5861.3571   -5861.3571   -6034.8373   -6034.8373    335.60926    335.60926    95282.039    95282.039   -155.22147   -155.22147 
Loop time of 220.41 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.392 ns/day, 61.225 hours/ns, 4.537 timesteps/s
62.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 219.76     | 219.76     | 219.76     |   0.0 | 99.71
Neigh   | 0.32584    | 0.32584    | 0.32584    |   0.0 |  0.15
Comm    | 0.04376    | 0.04376    | 0.04376    |   0.0 |  0.02
Output  | 3.66e-05   | 3.66e-05   | 3.66e-05   |   0.0 |  0.00
Modify  | 0.25943    | 0.25943    | 0.25943    |   0.0 |  0.12
Other   |            | 0.01854    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6299.00 ave        6299 max        6299 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      538482.0 ave      538482 max      538482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538482
Ave neighs/atom = 134.62050
Neighbor list builds = 9
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 = 333.36034955675, Press = -0.422735996748648
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -5861.3571   -5861.3571   -6034.8373   -6034.8373    335.60926    335.60926    95282.039    95282.039   -155.22147   -155.22147 
   27000   -5860.2689   -5860.2689   -6032.4466   -6032.4466    333.08942    333.08942      95171.4      95171.4    256.42035    256.42035 
Loop time of 183.442 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.471 ns/day, 50.956 hours/ns, 5.451 timesteps/s
75.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 182.88     | 182.88     | 182.88     |   0.0 | 99.69
Neigh   | 0.21697    | 0.21697    | 0.21697    |   0.0 |  0.12
Comm    | 0.085083   | 0.085083   | 0.085083   |   0.0 |  0.05
Output  | 2.76e-05   | 2.76e-05   | 2.76e-05   |   0.0 |  0.00
Modify  | 0.2422     | 0.2422     | 0.2422     |   0.0 |  0.13
Other   |            | 0.01817    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6342.00 ave        6342 max        6342 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      538640.0 ave      538640 max      538640 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538640
Ave neighs/atom = 134.66000
Neighbor list builds = 10
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 = 333.359816221791, Press = -0.169476879202129
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -5860.2689   -5860.2689   -6032.4466   -6032.4466    333.08942    333.08942      95171.4      95171.4    256.42035    256.42035 
   28000   -5866.3285   -5866.3285   -6038.6767   -6038.6767    333.41924    333.41924     95022.53     95022.53    458.14077    458.14077 
Loop time of 181.912 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.475 ns/day, 50.531 hours/ns, 5.497 timesteps/s
75.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 181.41     | 181.41     | 181.41     |   0.0 | 99.72
Neigh   | 0.23266    | 0.23266    | 0.23266    |   0.0 |  0.13
Comm    | 0.043414   | 0.043414   | 0.043414   |   0.0 |  0.02
Output  | 3.18e-05   | 3.18e-05   | 3.18e-05   |   0.0 |  0.00
Modify  | 0.20994    | 0.20994    | 0.20994    |   0.0 |  0.12
Other   |            | 0.01817    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6286.00 ave        6286 max        6286 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      538742.0 ave      538742 max      538742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538742
Ave neighs/atom = 134.68550
Neighbor list builds = 9
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 = 333.343451644531, Press = 0.5734712829495
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -5866.3285   -5866.3285   -6038.6767   -6038.6767    333.41924    333.41924     95022.53     95022.53    458.14077    458.14077 
   29000   -5859.9082   -5859.9082   -6031.0184   -6031.0184     331.0243     331.0243    95432.303    95432.303   -482.99732   -482.99732 
Loop time of 180.98 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.477 ns/day, 50.272 hours/ns, 5.525 timesteps/s
75.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 180.49     | 180.49     | 180.49     |   0.0 | 99.73
Neigh   | 0.22452    | 0.22452    | 0.22452    |   0.0 |  0.12
Comm    | 0.06335    | 0.06335    | 0.06335    |   0.0 |  0.04
Output  | 3.67e-05   | 3.67e-05   | 3.67e-05   |   0.0 |  0.00
Modify  | 0.18279    | 0.18279    | 0.18279    |   0.0 |  0.10
Other   |            | 0.01827    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6349.00 ave        6349 max        6349 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      538662.0 ave      538662 max      538662 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538662
Ave neighs/atom = 134.66550
Neighbor list builds = 9
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 = 333.249192395397, Press = 0.761463022584155
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -5859.9082   -5859.9082   -6031.0184   -6031.0184     331.0243     331.0243    95432.303    95432.303   -482.99732   -482.99732 
   30000   -5862.4621   -5862.4621   -6032.9024   -6032.9024    329.72834    329.72834    95397.932    95397.932   -428.29625   -428.29625 
Loop time of 175.037 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.494 ns/day, 48.621 hours/ns, 5.713 timesteps/s
78.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 174.52     | 174.52     | 174.52     |   0.0 | 99.71
Neigh   | 0.23156    | 0.23156    | 0.23156    |   0.0 |  0.13
Comm    | 0.063136   | 0.063136   | 0.063136   |   0.0 |  0.04
Output  | 2.52e-05   | 2.52e-05   | 2.52e-05   |   0.0 |  0.00
Modify  | 0.20241    | 0.20241    | 0.20241    |   0.0 |  0.12
Other   |            | 0.01847    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6332.00 ave        6332 max        6332 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      537510.0 ave      537510 max      537510 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537510
Ave neighs/atom = 134.37750
Neighbor list builds = 9
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 = 333.213821068167, Press = -1.05632663286877
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -5862.4621   -5862.4621   -6032.9024   -6032.9024    329.72834    329.72834    95397.932    95397.932   -428.29625   -428.29625 
   31000   -5849.4993   -5849.4993   -6026.8181   -6026.8181    343.03522    343.03522    95241.544    95241.544    272.61119    272.61119 
Loop time of 182.24 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.474 ns/day, 50.622 hours/ns, 5.487 timesteps/s
75.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 181.73     | 181.73     | 181.73     |   0.0 | 99.72
Neigh   | 0.24456    | 0.24456    | 0.24456    |   0.0 |  0.13
Comm    | 0.043649   | 0.043649   | 0.043649   |   0.0 |  0.02
Output  | 4.96e-05   | 4.96e-05   | 4.96e-05   |   0.0 |  0.00
Modify  | 0.20817    | 0.20817    | 0.20817    |   0.0 |  0.11
Other   |            | 0.01838    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6339.00 ave        6339 max        6339 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      538150.0 ave      538150 max      538150 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538150
Ave neighs/atom = 134.53750
Neighbor list builds = 10
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 = 333.203830159248, Press = -0.785434517781815
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -5849.4993   -5849.4993   -6026.8181   -6026.8181    343.03522    343.03522    95241.544    95241.544    272.61119    272.61119 
   32000   -5861.9649   -5861.9649   -6032.9879   -6032.9879     330.8556     330.8556    95120.497    95120.497    382.44948    382.44948 
Loop time of 184.523 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.468 ns/day, 51.256 hours/ns, 5.419 timesteps/s
74.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 184.04     | 184.04     | 184.04     |   0.0 | 99.74
Neigh   | 0.1678     | 0.1678     | 0.1678     |   0.0 |  0.09
Comm    | 0.043071   | 0.043071   | 0.043071   |   0.0 |  0.02
Output  | 2.91e-05   | 2.91e-05   | 2.91e-05   |   0.0 |  0.00
Modify  | 0.25638    | 0.25638    | 0.25638    |   0.0 |  0.14
Other   |            | 0.01817    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6331.00 ave        6331 max        6331 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      539126.0 ave      539126 max      539126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539126
Ave neighs/atom = 134.78150
Neighbor list builds = 9
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 = 333.294645887292, Press = 0.638238045110879
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -5861.9649   -5861.9649   -6032.9879   -6032.9879     330.8556     330.8556    95120.497    95120.497    382.44948    382.44948 
   33000   -5857.9107   -5857.9107   -6028.7562   -6028.7562    330.51226    330.51226    95467.885    95467.885   -487.68842   -487.68842 
Loop time of 181.068 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.477 ns/day, 50.297 hours/ns, 5.523 timesteps/s
75.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 180.59     | 180.59     | 180.59     |   0.0 | 99.73
Neigh   | 0.2173     | 0.2173     | 0.2173     |   0.0 |  0.12
Comm    | 0.043479   | 0.043479   | 0.043479   |   0.0 |  0.02
Output  | 5.55e-05   | 5.55e-05   | 5.55e-05   |   0.0 |  0.00
Modify  | 0.20322    | 0.20322    | 0.20322    |   0.0 |  0.11
Other   |            | 0.01836    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6363.00 ave        6363 max        6363 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      538060.0 ave      538060 max      538060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538060
Ave neighs/atom = 134.51500
Neighbor list builds = 10
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 = 333.264284437665, Press = 0.300063881903855
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -5857.9107   -5857.9107   -6028.7562   -6028.7562    330.51226    330.51226    95467.885    95467.885   -487.68842   -487.68842 
   34000   -5864.3745   -5864.3745   -6033.5222   -6033.5222    327.22757    327.22757     95256.25     95256.25   -57.940985   -57.940985 
Loop time of 182.015 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.475 ns/day, 50.560 hours/ns, 5.494 timesteps/s
75.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 181.56     | 181.56     | 181.56     |   0.0 | 99.75
Neigh   | 0.19423    | 0.19423    | 0.19423    |   0.0 |  0.11
Comm    | 0.042927   | 0.042927   | 0.042927   |   0.0 |  0.02
Output  | 5.14e-05   | 5.14e-05   | 5.14e-05   |   0.0 |  0.00
Modify  | 0.20126    | 0.20126    | 0.20126    |   0.0 |  0.11
Other   |            | 0.01818    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6239.00 ave        6239 max        6239 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      538222.0 ave      538222 max      538222 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538222
Ave neighs/atom = 134.55550
Neighbor list builds = 10
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 = 333.255185264142, Press = -0.875447704758241
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -5864.3745   -5864.3745   -6033.5222   -6033.5222    327.22757    327.22757     95256.25     95256.25   -57.940985   -57.940985 
   35000   -5856.0492   -5856.0492   -6031.6734   -6031.6734    339.75682    339.75682    95164.741    95164.741    364.85544    364.85544 
Loop time of 186.26 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.464 ns/day, 51.739 hours/ns, 5.369 timesteps/s
74.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 185.73     | 185.73     | 185.73     |   0.0 | 99.72
Neigh   | 0.20935    | 0.20935    | 0.20935    |   0.0 |  0.11
Comm    | 0.043222   | 0.043222   | 0.043222   |   0.0 |  0.02
Output  | 3.65e-05   | 3.65e-05   | 3.65e-05   |   0.0 |  0.00
Modify  | 0.253      | 0.253      | 0.253      |   0.0 |  0.14
Other   |            | 0.02341    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6280.00 ave        6280 max        6280 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      538670.0 ave      538670 max      538670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538670
Ave neighs/atom = 134.66750
Neighbor list builds = 9
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
95254.1216300257

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0