# 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 3.1555768325924873*${_u_distance}
variable latticeconst_converted equal 3.1555768325924873*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.15557683259249
Lattice spacing in x,y,z = 3.15558 3.15558 3.15558
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (31.5558 31.5558 31.5558)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000679016 secs

variable mass_converted equal 183.84*${_u_mass}
variable mass_converted equal 183.84*1

kim_interactions W
#=== BEGIN kim_interactions ==================================
pair_style kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_W__MO_390128289865_004
pair_coeff * * W 
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 183.84

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 31422.177442676    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31422.177442676/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31422.177442676/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 31422.177442676/(1*1*${_u_distance})
variable      V0_metal equal 31422.177442676/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 31422.177442676*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 31422.177442676 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10.4164
  ghost atom cutoff = 10.4164
  binsize = 5.20821, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10.4164
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.806 | 5.806 | 5.806 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17415.417   -17415.417   -17480.829   -17480.829       253.15       253.15    31422.177    31422.177    2223.5738    2223.5738 
    1000   -17348.801   -17348.801   -17416.593   -17416.593    262.36482    262.36482    31551.943    31551.943   -2950.4352   -2950.4352 
Loop time of 30.4537 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.837 ns/day, 8.459 hours/ns, 32.837 timesteps/s
56.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.092     | 30.092     | 30.092     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11811    | 0.11811    | 0.11811    |   0.0 |  0.39
Output  | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 |   0.0 |  0.00
Modify  | 0.2256     | 0.2256     | 0.2256     |   0.0 |  0.74
Other   |            | 0.01744    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  612000 ave 612000 max 612000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 612000
Ave neighs/atom = 306
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) = 5.808 | 5.808 | 5.808 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17348.801   -17348.801   -17416.593   -17416.593    262.36482    262.36482    31551.943    31551.943   -2950.4352   -2950.4352 
    2000   -17350.402   -17350.402   -17415.752   -17415.752    252.90962    252.90962    31496.073    31496.073    2793.8255    2793.8255 
Loop time of 31.6837 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.727 ns/day, 8.801 hours/ns, 31.562 timesteps/s
55.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.359     | 31.359     | 31.359     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080637   | 0.080637   | 0.080637   |   0.0 |  0.25
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.22652    | 0.22652    | 0.22652    |   0.0 |  0.71
Other   |            | 0.01713    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  612522 ave 612522 max 612522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 612522
Ave neighs/atom = 306.261
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) = 5.808 | 5.808 | 5.808 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17350.402   -17350.402   -17415.752   -17415.752    252.90962    252.90962    31496.073    31496.073    2793.8255    2793.8255 
    3000   -17350.952   -17350.952   -17417.122   -17417.122    256.08542    256.08542    31545.047    31545.047    -2413.532    -2413.532 
Loop time of 36.1759 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.388 ns/day, 10.049 hours/ns, 27.643 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    | 35.705     | 35.705     | 35.705     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18003    | 0.18003    | 0.18003    |   0.0 |  0.50
Output  | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 |   0.0 |  0.00
Modify  | 0.2348     | 0.2348     | 0.2348     |   0.0 |  0.65
Other   |            | 0.05592    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  612968 ave 612968 max 612968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 612968
Ave neighs/atom = 306.484
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) = 5.808 | 5.808 | 5.808 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17350.952   -17350.952   -17417.122   -17417.122    256.08542    256.08542    31545.047    31545.047    -2413.532    -2413.532 
    4000   -17347.827   -17347.827   -17414.857   -17414.857    259.41029    259.41029    31515.278    31515.278     931.6485     931.6485 
Loop time of 31.8591 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.712 ns/day, 8.850 hours/ns, 31.388 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    | 31.468     | 31.468     | 31.468     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085466   | 0.085466   | 0.085466   |   0.0 |  0.27
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.27518    | 0.27518    | 0.27518    |   0.0 |  0.86
Other   |            | 0.03026    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  612454 ave 612454 max 612454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 612454
Ave neighs/atom = 306.227
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) = 5.808 | 5.808 | 5.808 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17347.827   -17347.827   -17414.857   -17414.857    259.41029    259.41029    31515.278    31515.278     931.6485     931.6485 
    5000   -17351.297   -17351.297   -17416.362   -17416.362    251.80797    251.80797    31516.272    31516.272     663.9989     663.9989 
Loop time of 33.6862 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.565 ns/day, 9.357 hours/ns, 29.686 timesteps/s
52.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.327     | 33.327     | 33.327     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099127   | 0.099127   | 0.099127   |   0.0 |  0.29
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.22509    | 0.22509    | 0.22509    |   0.0 |  0.67
Other   |            | 0.0352     |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  613060 ave 613060 max 613060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 613060
Ave neighs/atom = 306.53
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 = 249.919809752187, Press = 70.4033115300167
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17351.297   -17351.297   -17416.362   -17416.362    251.80797    251.80797    31516.272    31516.272     663.9989     663.9989 
    6000   -17348.894   -17348.894   -17413.034   -17413.034    248.23025    248.23025    31532.007    31532.007    -638.4608    -638.4608 
Loop time of 31.3767 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.754 ns/day, 8.716 hours/ns, 31.871 timesteps/s
55.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.029     | 31.029     | 31.029     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11561    | 0.11561    | 0.11561    |   0.0 |  0.37
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.17675    | 0.17675    | 0.17675    |   0.0 |  0.56
Other   |            | 0.05572    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  613760 ave 613760 max 613760 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 613760
Ave neighs/atom = 306.88
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 = 254.19926640069, Press = -8.12809206079855
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17348.894   -17348.894   -17413.034   -17413.034    248.23025    248.23025    31532.007    31532.007    -638.4608    -638.4608 
    7000   -17348.021   -17348.021   -17413.767   -17413.767    254.44257    254.44257    31526.081    31526.081   -56.002841   -56.002841 
Loop time of 32.9181 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.625 ns/day, 9.144 hours/ns, 30.378 timesteps/s
53.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.465     | 32.465     | 32.465     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13891    | 0.13891    | 0.13891    |   0.0 |  0.42
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.28404    | 0.28404    | 0.28404    |   0.0 |  0.86
Other   |            | 0.03021    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  612200 ave 612200 max 612200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 612200
Ave neighs/atom = 306.1
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.215633702434, Press = 21.1817405951838
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17348.021   -17348.021   -17413.767   -17413.767    254.44257    254.44257    31526.081    31526.081   -56.002841   -56.002841 
    8000   -17352.241   -17352.241   -17416.215   -17416.215    247.58791    247.58791    31510.125    31510.125    1242.8652    1242.8652 
Loop time of 39.6168 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.181 ns/day, 11.005 hours/ns, 25.242 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    | 39.137     | 39.137     | 39.137     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12544    | 0.12544    | 0.12544    |   0.0 |  0.32
Output  | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 |   0.0 |  0.00
Modify  | 0.31933    | 0.31933    | 0.31933    |   0.0 |  0.81
Other   |            | 0.03503    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  612796 ave 612796 max 612796 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 612796
Ave neighs/atom = 306.398
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.085523372479, Press = -5.52433697948591
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17352.241   -17352.241   -17416.215   -17416.215    247.58791    247.58791    31510.125    31510.125    1242.8652    1242.8652 
    9000   -17348.813   -17348.813   -17415.024   -17415.024    256.24272    256.24272    31549.492    31549.492    -2593.705    -2593.705 
Loop time of 36.6391 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.358 ns/day, 10.178 hours/ns, 27.293 timesteps/s
48.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.192     | 36.192     | 36.192     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15815    | 0.15815    | 0.15815    |   0.0 |  0.43
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.18138    | 0.18138    | 0.18138    |   0.0 |  0.50
Other   |            | 0.1071     |            |       |  0.29

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  613992 ave 613992 max 613992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 613992
Ave neighs/atom = 306.996
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.661581184126, Press = 2.48284373642683
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17348.813   -17348.813   -17415.024   -17415.024    256.24272    256.24272    31549.492    31549.492    -2593.705    -2593.705 
   10000   -17353.907   -17353.907   -17416.073   -17416.073    240.58952    240.58952     31494.98     31494.98    2859.6612    2859.6612 
Loop time of 35.5603 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.430 ns/day, 9.878 hours/ns, 28.121 timesteps/s
48.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.183     | 35.183     | 35.183     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098088   | 0.098088   | 0.098088   |   0.0 |  0.28
Output  | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 |   0.0 |  0.00
Modify  | 0.22627    | 0.22627    | 0.22627    |   0.0 |  0.64
Other   |            | 0.0527     |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  611692 ave 611692 max 611692 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 611692
Ave neighs/atom = 305.846
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.458312184274, Press = 8.7028921623316
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17353.907   -17353.907   -17416.073   -17416.073    240.58952    240.58952     31494.98     31494.98    2859.6612    2859.6612 
   11000   -17348.014   -17348.014   -17412.311   -17412.311    248.83433    248.83433    31523.274    31523.274    400.46837    400.46837 
Loop time of 33.6843 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.565 ns/day, 9.357 hours/ns, 29.687 timesteps/s
53.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.259     | 33.259     | 33.259     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12796    | 0.12796    | 0.12796    |   0.0 |  0.38
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.26653    | 0.26653    | 0.26653    |   0.0 |  0.79
Other   |            | 0.03053    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  614470 ave 614470 max 614470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 614470
Ave neighs/atom = 307.235
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.511538454855, Press = -5.73702461293209
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17348.014   -17348.014   -17412.311   -17412.311    248.83433    248.83433    31523.274    31523.274    400.46837    400.46837 
   12000    -17346.69    -17346.69   -17413.842   -17413.842    259.88276    259.88276    31558.329    31558.329   -3397.4691   -3397.4691 
Loop time of 31.992 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.701 ns/day, 8.887 hours/ns, 31.258 timesteps/s
54.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.636     | 31.636     | 31.636     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13732    | 0.13732    | 0.13732    |   0.0 |  0.43
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.20198    | 0.20198    | 0.20198    |   0.0 |  0.63
Other   |            | 0.01696    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  612888 ave 612888 max 612888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 612888
Ave neighs/atom = 306.444
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.61553452093, Press = 3.38371987654641
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -17346.69    -17346.69   -17413.842   -17413.842    259.88276    259.88276    31558.329    31558.329   -3397.4691   -3397.4691 
   13000   -17351.261   -17351.261   -17415.617   -17415.617    249.06647    249.06647    31503.711    31503.711    2007.2636    2007.2636 
Loop time of 37.3667 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.312 ns/day, 10.380 hours/ns, 26.762 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.934     | 36.934     | 36.934     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14327    | 0.14327    | 0.14327    |   0.0 |  0.38
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.25221    | 0.25221    | 0.25221    |   0.0 |  0.67
Other   |            | 0.03755    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  612076 ave 612076 max 612076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 612076
Ave neighs/atom = 306.038
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.792970630263, Press = 1.73075693010335
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17351.261   -17351.261   -17415.617   -17415.617    249.06647    249.06647    31503.711    31503.711    2007.2636    2007.2636 
   14000   -17351.619   -17351.619   -17416.324   -17416.324    250.41269    250.41269    31537.774    31537.774   -1605.3926   -1605.3926 
Loop time of 34.1486 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.530 ns/day, 9.486 hours/ns, 29.284 timesteps/s
51.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.682     | 33.682     | 33.682     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11235    | 0.11235    | 0.11235    |   0.0 |  0.33
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.27654    | 0.27654    | 0.27654    |   0.0 |  0.81
Other   |            | 0.07719    |            |       |  0.23

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  613542 ave 613542 max 613542 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 613542
Ave neighs/atom = 306.771
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.992867734514, Press = -0.417092982992969
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17351.619   -17351.619   -17416.324   -17416.324    250.41269    250.41269    31537.774    31537.774   -1605.3926   -1605.3926 
   15000   -17351.319   -17351.319   -17416.769   -17416.769    253.29608    253.29608    31501.737    31501.737    2071.6228    2071.6228 
Loop time of 35.0101 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.468 ns/day, 9.725 hours/ns, 28.563 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.597     | 34.597     | 34.597     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11922    | 0.11922    | 0.11922    |   0.0 |  0.34
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.27654    | 0.27654    | 0.27654    |   0.0 |  0.79
Other   |            | 0.01694    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  612814 ave 612814 max 612814 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 612814
Ave neighs/atom = 306.407
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.918621013924, Press = 3.50339468545303
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17351.319   -17351.319   -17416.769   -17416.769    253.29608    253.29608    31501.737    31501.737    2071.6228    2071.6228 
   16000   -17348.951   -17348.951   -17415.132   -17415.132    256.12542    256.12542    31531.141    31531.141   -765.98704   -765.98704 
Loop time of 30.6903 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.815 ns/day, 8.525 hours/ns, 32.584 timesteps/s
57.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.376     | 30.376     | 30.376     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07247    | 0.07247    | 0.07247    |   0.0 |  0.24
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.20241    | 0.20241    | 0.20241    |   0.0 |  0.66
Other   |            | 0.03929    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  613778 ave 613778 max 613778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 613778
Ave neighs/atom = 306.889
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.894833820749, Press = -3.80990265012201
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17348.951   -17348.951   -17415.132   -17415.132    256.12542    256.12542    31531.141    31531.141   -765.98704   -765.98704 
   17000   -17352.995   -17352.995   -17415.239   -17415.239    240.89151    240.89151    31541.857    31541.857   -2062.9492   -2062.9492 
Loop time of 32.9366 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.623 ns/day, 9.149 hours/ns, 30.361 timesteps/s
53.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.476     | 32.476     | 32.476     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11854    | 0.11854    | 0.11854    |   0.0 |  0.36
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.29849    | 0.29849    | 0.29849    |   0.0 |  0.91
Other   |            | 0.04322    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  612700 ave 612700 max 612700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 612700
Ave neighs/atom = 306.35
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.765002077875, Press = 3.78221501315781
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17352.995   -17352.995   -17415.239   -17415.239    240.89151    240.89151    31541.857    31541.857   -2062.9492   -2062.9492 
   18000    -17347.45    -17347.45   -17414.113   -17414.113    257.99151    257.99151     31511.83     31511.83    1387.2976    1387.2976 
Loop time of 30.129 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.868 ns/day, 8.369 hours/ns, 33.191 timesteps/s
59.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.746     | 29.746     | 29.746     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091862   | 0.091862   | 0.091862   |   0.0 |  0.30
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.2488     | 0.2488     | 0.2488     |   0.0 |  0.83
Other   |            | 0.0426     |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  612416 ave 612416 max 612416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 612416
Ave neighs/atom = 306.208
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.807994052452, Press = -0.0161813218128867
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -17347.45    -17347.45   -17414.113   -17414.113    257.99151    257.99151     31511.83     31511.83    1387.2976    1387.2976 
   19000   -17350.614   -17350.614   -17416.646   -17416.646     255.5487     255.5487    31526.639    31526.639   -485.95958   -485.95958 
Loop time of 30.492 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.834 ns/day, 8.470 hours/ns, 32.796 timesteps/s
57.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.203     | 30.203     | 30.203     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07719    | 0.07719    | 0.07719    |   0.0 |  0.25
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.17676    | 0.17676    | 0.17676    |   0.0 |  0.58
Other   |            | 0.03508    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  613650 ave 613650 max 613650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 613650
Ave neighs/atom = 306.825
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.920846541286, Press = 0.444829077339454
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17350.614   -17350.614   -17416.646   -17416.646     255.5487     255.5487    31526.639    31526.639   -485.95958   -485.95958 
   20000   -17349.523   -17349.523   -17413.936   -17413.936     249.2824     249.2824    31517.208    31517.208    740.95634    740.95634 
Loop time of 30.8395 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.802 ns/day, 8.567 hours/ns, 32.426 timesteps/s
57.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.514     | 30.514     | 30.514     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10393    | 0.10393    | 0.10393    |   0.0 |  0.34
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.20433    | 0.20433    | 0.20433    |   0.0 |  0.66
Other   |            | 0.01723    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  612940 ave 612940 max 612940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 612940
Ave neighs/atom = 306.47
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.075308714273, Press = 1.66502241398219
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17349.523   -17349.523   -17413.936   -17413.936     249.2824     249.2824    31517.208    31517.208    740.95634    740.95634 
   21000    -17349.07    -17349.07   -17414.096   -17414.096    251.65891    251.65891    31526.522    31526.522   -198.20449   -198.20449 
Loop time of 35.3558 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.444 ns/day, 9.821 hours/ns, 28.284 timesteps/s
49.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.913     | 34.913     | 34.913     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1234     | 0.1234     | 0.1234     |   0.0 |  0.35
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.27093    | 0.27093    | 0.27093    |   0.0 |  0.77
Other   |            | 0.0483     |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  613088 ave 613088 max 613088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 613088
Ave neighs/atom = 306.544
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.144578655248, Press = 0.282393351720996
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -17349.07    -17349.07   -17414.096   -17414.096    251.65891    251.65891    31526.522    31526.522   -198.20449   -198.20449 
   22000   -17349.056   -17349.056   -17415.963   -17415.963    258.93779    258.93779    31522.288    31522.288    62.107994    62.107994 
Loop time of 27.962 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.090 ns/day, 7.767 hours/ns, 35.763 timesteps/s
62.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.652     | 27.652     | 27.652     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10318    | 0.10318    | 0.10318    |   0.0 |  0.37
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.16302    | 0.16302    | 0.16302    |   0.0 |  0.58
Other   |            | 0.04413    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  613164 ave 613164 max 613164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 613164
Ave neighs/atom = 306.582
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 = 253.169227099998, Press = 1.37634749603586
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17349.056   -17349.056   -17415.963   -17415.963    258.93779    258.93779    31522.288    31522.288    62.107994    62.107994 
   23000   -17350.819   -17350.819   -17413.648   -17413.648    243.15351    243.15351    31510.998    31510.998    1420.8223    1420.8223 
Loop time of 28.0768 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.077 ns/day, 7.799 hours/ns, 35.617 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    | 27.761     | 27.761     | 27.761     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091929   | 0.091929   | 0.091929   |   0.0 |  0.33
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.20636    | 0.20636    | 0.20636    |   0.0 |  0.73
Other   |            | 0.01789    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  612846 ave 612846 max 612846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 612846
Ave neighs/atom = 306.423
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.226775093578, Press = -0.428590524338034
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17350.819   -17350.819   -17413.648   -17413.648    243.15351    243.15351    31510.998    31510.998    1420.8223    1420.8223 
   24000   -17348.958   -17348.958   -17414.661   -17414.661    254.27707    254.27707    31547.738    31547.738   -2515.3018   -2515.3018 
Loop time of 26.7202 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.234 ns/day, 7.422 hours/ns, 37.425 timesteps/s
64.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.403     | 26.403     | 26.403     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088618   | 0.088618   | 0.088618   |   0.0 |  0.33
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.19854    | 0.19854    | 0.19854    |   0.0 |  0.74
Other   |            | 0.03009    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7009 ave 7009 max 7009 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:  613426 ave 613426 max 613426 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 613426
Ave neighs/atom = 306.713
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
31523.7685459352

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0