# 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 3.180568918585777*${_u_distance}
variable latticeconst_converted equal 3.180568918585777*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.18056891858578
Lattice spacing in x,y,z = 3.18057 3.18057 3.18057
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (31.8057 31.8057 31.8057)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.00048995 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_1959LowCutoff_W__MO_489351836217_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 32174.6944849008    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 32174.6944849008/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 32174.6944849008/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 32174.6944849008/(1*1*${_u_distance})
variable      V0_metal equal 32174.6944849008/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 32174.6944849008*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 32174.6944849008 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.78363
  ghost atom cutoff = 8.78363
  binsize = 4.39181, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.78363
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -16475.007   -16475.007   -16555.922   -16555.922       313.15       313.15    32174.694    32174.694    2686.1605    2686.1605 
    1000   -16391.539   -16391.539   -16474.747   -16474.747    322.02049    322.02049    32327.856    32327.856   -2654.4841   -2654.4841 
Loop time of 13.1247 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.583 ns/day, 3.646 hours/ns, 76.192 timesteps/s
56.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.796     | 12.796     | 12.796     |   0.0 | 97.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059767   | 0.059767   | 0.059767   |   0.0 |  0.46
Output  | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 |   0.0 |  0.00
Modify  | 0.22697    | 0.22697    | 0.22697    |   0.0 |  1.73
Other   |            | 0.04161    |            |       |  0.32

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336000 ave 336000 max 336000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336000
Ave neighs/atom = 168
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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -16391.539   -16391.539   -16474.747   -16474.747    322.02049    322.02049    32327.856    32327.856   -2654.4841   -2654.4841 
    2000   -16391.826   -16391.826   -16469.637   -16469.637    301.13793    301.13793     32263.59     32263.59    4169.8082    4169.8082 
Loop time of 10.8055 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.996 ns/day, 3.002 hours/ns, 92.545 timesteps/s
67.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.587     | 10.587     | 10.587     |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072022   | 0.072022   | 0.072022   |   0.0 |  0.67
Output  | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 |   0.0 |  0.00
Modify  | 0.13154    | 0.13154    | 0.13154    |   0.0 |  1.22
Other   |            | 0.01499    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336030 ave 336030 max 336030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336030
Ave neighs/atom = 168.015
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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -16391.826   -16391.826   -16469.637   -16469.637    301.13793    301.13793     32263.59     32263.59    4169.8082    4169.8082 
    3000   -16394.796   -16394.796   -16474.615   -16474.615    308.90743    308.90743    32321.118    32321.118   -2025.4903   -2025.4903 
Loop time of 11.2028 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.712 ns/day, 3.112 hours/ns, 89.263 timesteps/s
63.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.915     | 10.915     | 10.915     |   0.0 | 97.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080511   | 0.080511   | 0.080511   |   0.0 |  0.72
Output  | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 |   0.0 |  0.00
Modify  | 0.19156    | 0.19156    | 0.19156    |   0.0 |  1.71
Other   |            | 0.01578    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336034 ave 336034 max 336034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336034
Ave neighs/atom = 168.017
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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -16394.796   -16394.796   -16474.615   -16474.615    308.90743    308.90743    32321.118    32321.118   -2025.4903   -2025.4903 
    4000   -16392.841   -16392.841   -16472.597   -16472.597    308.66491    308.66491    32282.398    32282.398    2024.3145    2024.3145 
Loop time of 10.8913 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.933 ns/day, 3.025 hours/ns, 91.817 timesteps/s
66.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.523     | 10.523     | 10.523     |   0.0 | 96.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076716   | 0.076716   | 0.076716   |   0.0 |  0.70
Output  | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 |   0.0 |  0.00
Modify  | 0.27617    | 0.27617    | 0.27617    |   0.0 |  2.54
Other   |            | 0.01498    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336006 ave 336006 max 336006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336006
Ave neighs/atom = 168.003
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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -16392.841   -16392.841   -16472.597   -16472.597    308.66491    308.66491    32282.398    32282.398    2024.3145    2024.3145 
    5000    -16395.66    -16395.66   -16473.683   -16473.683    301.95663    301.95663    32308.788    32308.788   -811.18834   -811.18834 
Loop time of 11.9451 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.233 ns/day, 3.318 hours/ns, 83.717 timesteps/s
60.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.669     | 11.669     | 11.669     |   0.0 | 97.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0658     | 0.0658     | 0.0658     |   0.0 |  0.55
Output  | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 |   0.0 |  0.00
Modify  | 0.19521    | 0.19521    | 0.19521    |   0.0 |  1.63
Other   |            | 0.01488    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336028 ave 336028 max 336028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336028
Ave neighs/atom = 168.014
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 = 306.256135645777, Press = 77.8326110364853
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -16395.66    -16395.66   -16473.683   -16473.683    301.95663    301.95663    32308.788    32308.788   -811.18834   -811.18834 
    6000   -16392.791   -16392.791   -16474.818   -16474.818    317.45577    317.45577    32291.676    32291.676    868.74472    868.74472 
Loop time of 11.1862 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.724 ns/day, 3.107 hours/ns, 89.396 timesteps/s
64.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.955     | 10.955     | 10.955     |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045713   | 0.045713   | 0.045713   |   0.0 |  0.41
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.16161    | 0.16161    | 0.16161    |   0.0 |  1.44
Other   |            | 0.02396    |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336026 ave 336026 max 336026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336026
Ave neighs/atom = 168.013
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 = 312.587014010914, Press = -29.754133553825
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -16392.791   -16392.791   -16474.818   -16474.818    317.45577    317.45577    32291.676    32291.676    868.74472    868.74472 
    7000   -16396.233   -16396.233   -16476.799   -16476.799    311.79836    311.79836    32319.955    32319.955   -2173.6107   -2173.6107 
Loop time of 14.9587 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.776 ns/day, 4.155 hours/ns, 66.851 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    | 14.527     | 14.527     | 14.527     |   0.0 | 97.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11164    | 0.11164    | 0.11164    |   0.0 |  0.75
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.27751    | 0.27751    | 0.27751    |   0.0 |  1.86
Other   |            | 0.04245    |            |       |  0.28

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336026 ave 336026 max 336026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336026
Ave neighs/atom = 168.013
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 = 312.705698151986, Press = 15.5736858652599
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -16396.233   -16396.233   -16476.799   -16476.799    311.79836    311.79836    32319.955    32319.955   -2173.6107   -2173.6107 
    8000   -16394.785   -16394.785    -16476.34    -16476.34    315.62557    315.62557    32277.891    32277.891    2042.1069    2042.1069 
Loop time of 14.051 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.149 ns/day, 3.903 hours/ns, 71.169 timesteps/s
51.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.622     | 13.622     | 13.622     |   0.0 | 96.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15391    | 0.15391    | 0.15391    |   0.0 |  1.10
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.23002    | 0.23002    | 0.23002    |   0.0 |  1.64
Other   |            | 0.04513    |            |       |  0.32

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336030 ave 336030 max 336030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336030
Ave neighs/atom = 168.015
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 = 312.403647751196, Press = -23.1774162815115
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -16394.785   -16394.785    -16476.34    -16476.34    315.62557    315.62557    32277.891    32277.891    2042.1069    2042.1069 
    9000   -16394.247   -16394.247   -16473.948   -16473.948    308.44918    308.44918    32303.161    32303.161   -166.33007   -166.33007 
Loop time of 10.93 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.905 ns/day, 3.036 hours/ns, 91.492 timesteps/s
66.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.648     | 10.648     | 10.648     |   0.0 | 97.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087721   | 0.087721   | 0.087721   |   0.0 |  0.80
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.15669    | 0.15669    | 0.15669    |   0.0 |  1.43
Other   |            | 0.03763    |            |       |  0.34

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336028 ave 336028 max 336028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336028
Ave neighs/atom = 168.014
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 = 313.015683615058, Press = 9.0205033482872
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -16394.247   -16394.247   -16473.948   -16473.948    308.44918    308.44918    32303.161    32303.161   -166.33007   -166.33007 
   10000   -16392.743   -16392.743   -16471.665   -16471.665    305.43461    305.43461    32305.378    32305.378   -273.97104   -273.97104 
Loop time of 13.2549 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.518 ns/day, 3.682 hours/ns, 75.444 timesteps/s
56.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.968     | 12.968     | 12.968     |   0.0 | 97.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045757   | 0.045757   | 0.045757   |   0.0 |  0.35
Output  | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 |   0.0 |  0.00
Modify  | 0.21263    | 0.21263    | 0.21263    |   0.0 |  1.60
Other   |            | 0.02852    |            |       |  0.22

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336032 ave 336032 max 336032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336032
Ave neighs/atom = 168.016
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 = 312.976469805571, Press = -5.48963271881269
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -16392.743   -16392.743   -16471.665   -16471.665    305.43461    305.43461    32305.378    32305.378   -273.97104   -273.97104 
   11000   -16392.076   -16392.076   -16474.583   -16474.583    319.30865    319.30865    32295.631    32295.631    547.09344    547.09344 
Loop time of 14.7061 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.875 ns/day, 4.085 hours/ns, 67.999 timesteps/s
50.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.312     | 14.312     | 14.312     |   0.0 | 97.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098476   | 0.098476   | 0.098476   |   0.0 |  0.67
Output  | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 |   0.0 |  0.00
Modify  | 0.23921    | 0.23921    | 0.23921    |   0.0 |  1.63
Other   |            | 0.05626    |            |       |  0.38

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336046 ave 336046 max 336046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336046
Ave neighs/atom = 168.023
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 = 312.859409078175, Press = 0.334354571335405
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -16392.076   -16392.076   -16474.583   -16474.583    319.30865    319.30865    32295.631    32295.631    547.09344    547.09344 
   12000    -16392.99    -16392.99   -16473.374   -16473.374    311.09265    311.09265    32309.247    32309.247   -805.98727   -805.98727 
Loop time of 15.1958 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.686 ns/day, 4.221 hours/ns, 65.808 timesteps/s
47.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.807     | 14.807     | 14.807     |   0.0 | 97.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13596    | 0.13596    | 0.13596    |   0.0 |  0.89
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.20093    | 0.20093    | 0.20093    |   0.0 |  1.32
Other   |            | 0.05201    |            |       |  0.34

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336030 ave 336030 max 336030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336030
Ave neighs/atom = 168.015
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 = 312.861223669778, Press = -2.98225907463284
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -16392.99    -16392.99   -16473.374   -16473.374    311.09265    311.09265    32309.247    32309.247   -805.98727   -805.98727 
   13000   -16395.581   -16395.581   -16474.826   -16474.826    306.68862    306.68862    32276.259    32276.259     2229.944     2229.944 
Loop time of 14.0623 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.144 ns/day, 3.906 hours/ns, 71.112 timesteps/s
52.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.775     | 13.775     | 13.775     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093872   | 0.093872   | 0.093872   |   0.0 |  0.67
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.1786     | 0.1786     | 0.1786     |   0.0 |  1.27
Other   |            | 0.0153     |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336030 ave 336030 max 336030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336030
Ave neighs/atom = 168.015
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 = 312.687683094222, Press = -0.654833804872145
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -16395.581   -16395.581   -16474.826   -16474.826    306.68862    306.68862    32276.259    32276.259     2229.944     2229.944 
   14000   -16389.839   -16389.839   -16473.145   -16473.145    322.40149    322.40149    32338.322    32338.322   -3465.5314   -3465.5314 
Loop time of 13.2018 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.545 ns/day, 3.667 hours/ns, 75.747 timesteps/s
55.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.855     | 12.855     | 12.855     |   0.0 | 97.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092918   | 0.092918   | 0.092918   |   0.0 |  0.70
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.21974    | 0.21974    | 0.21974    |   0.0 |  1.66
Other   |            | 0.03357    |            |       |  0.25

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336034 ave 336034 max 336034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336034
Ave neighs/atom = 168.017
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 = 312.947471794546, Press = -1.45388455043757
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -16389.839   -16389.839   -16473.145   -16473.145    322.40149    322.40149    32338.322    32338.322   -3465.5314   -3465.5314 
   15000   -16392.818   -16392.818   -16472.281   -16472.281    307.53292    307.53292    32268.834    32268.834    3345.4193    3345.4193 
Loop time of 10.9997 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.855 ns/day, 3.055 hours/ns, 90.911 timesteps/s
66.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.792     | 10.792     | 10.792     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065965   | 0.065965   | 0.065965   |   0.0 |  0.60
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.12651    | 0.12651    | 0.12651    |   0.0 |  1.15
Other   |            | 0.01524    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336028 ave 336028 max 336028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336028
Ave neighs/atom = 168.014
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 = 313.062165910895, Press = -2.1144747802141
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -16392.818   -16392.818   -16472.281   -16472.281    307.53292    307.53292    32268.834    32268.834    3345.4193    3345.4193 
   16000   -16396.954   -16396.954   -16474.209   -16474.209     298.9841     298.9841    32325.996    32325.996   -2618.6232   -2618.6232 
Loop time of 14.5703 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.930 ns/day, 4.047 hours/ns, 68.633 timesteps/s
50.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.189     | 14.189     | 14.189     |   0.0 | 97.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067142   | 0.067142   | 0.067142   |   0.0 |  0.46
Output  | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.00
Modify  | 0.29846    | 0.29846    | 0.29846    |   0.0 |  2.05
Other   |            | 0.01573    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336038 ave 336038 max 336038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336038
Ave neighs/atom = 168.019
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 = 313.046248202554, Press = -0.545750735596884
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -16396.954   -16396.954   -16474.209   -16474.209     298.9841     298.9841    32325.996    32325.996   -2618.6232   -2618.6232 
   17000   -16392.092   -16392.092   -16473.066   -16473.066    313.37805    313.37805    32276.025    32276.025    2624.0797    2624.0797 
Loop time of 15.7591 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.483 ns/day, 4.378 hours/ns, 63.456 timesteps/s
47.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.394     | 15.394     | 15.394     |   0.0 | 97.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08551    | 0.08551    | 0.08551    |   0.0 |  0.54
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.24292    | 0.24292    | 0.24292    |   0.0 |  1.54
Other   |            | 0.0366     |            |       |  0.23

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336036 ave 336036 max 336036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336036
Ave neighs/atom = 168.018
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.842721691712, Press = -1.54267969247286
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -16392.092   -16392.092   -16473.066   -16473.066    313.37805    313.37805    32276.025    32276.025    2624.0797    2624.0797 
   18000   -16397.901   -16397.901   -16477.797   -16477.797    309.20395    309.20395    32326.859    32326.859   -2963.9763   -2963.9763 
Loop time of 16.3789 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.275 ns/day, 4.550 hours/ns, 61.054 timesteps/s
44.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.009     | 16.009     | 16.009     |   0.0 | 97.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10325    | 0.10325    | 0.10325    |   0.0 |  0.63
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.25136    | 0.25136    | 0.25136    |   0.0 |  1.53
Other   |            | 0.01549    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336036 ave 336036 max 336036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336036
Ave neighs/atom = 168.018
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.752948400739, Press = -0.867801490827813
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -16397.901   -16397.901   -16477.797   -16477.797    309.20395    309.20395    32326.859    32326.859   -2963.9763   -2963.9763 
   19000   -16392.751   -16392.751   -16474.441   -16474.441    316.14882    316.14882      32280.6      32280.6    1976.7987    1976.7987 
Loop time of 14.8803 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.806 ns/day, 4.133 hours/ns, 67.203 timesteps/s
48.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.469     | 14.469     | 14.469     |   0.0 | 97.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059573   | 0.059573   | 0.059573   |   0.0 |  0.40
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.31112    | 0.31112    | 0.31112    |   0.0 |  2.09
Other   |            | 0.04015    |            |       |  0.27

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336016 ave 336016 max 336016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336016
Ave neighs/atom = 168.008
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 = 312.635908669573, Press = -1.2757138014784
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -16392.751   -16392.751   -16474.441   -16474.441    316.14882    316.14882      32280.6      32280.6    1976.7987    1976.7987 
   20000   -16394.407   -16394.407   -16475.859   -16475.859    315.22809    315.22809    32313.182    32313.182   -1321.1817   -1321.1817 
Loop time of 13.678 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.317 ns/day, 3.799 hours/ns, 73.110 timesteps/s
53.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.367     | 13.367     | 13.367     |   0.0 | 97.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058964   | 0.058964   | 0.058964   |   0.0 |  0.43
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.21518    | 0.21518    | 0.21518    |   0.0 |  1.57
Other   |            | 0.03637    |            |       |  0.27

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336026 ave 336026 max 336026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336026
Ave neighs/atom = 168.013
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 = 312.721468576486, Press = -1.22380065960516
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -16394.407   -16394.407   -16475.859   -16475.859    315.22809    315.22809    32313.182    32313.182   -1321.1817   -1321.1817 
   21000   -16387.784   -16387.784   -16470.277   -16470.277    319.25378    319.25378    32296.046    32296.046    990.53371    990.53371 
Loop time of 13.1457 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.572 ns/day, 3.652 hours/ns, 76.071 timesteps/s
56.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.819     | 12.819     | 12.819     |   0.0 | 97.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046588   | 0.046588   | 0.046588   |   0.0 |  0.35
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.23901    | 0.23901    | 0.23901    |   0.0 |  1.82
Other   |            | 0.04137    |            |       |  0.31

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336030 ave 336030 max 336030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336030
Ave neighs/atom = 168.015
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 = 312.895663149598, Press = -0.774514929058308
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -16387.784   -16387.784   -16470.277   -16470.277    319.25378    319.25378    32296.046    32296.046    990.53371    990.53371 
   22000   -16395.935   -16395.935   -16476.646   -16476.646    312.35809    312.35809    32312.286    32312.286   -1429.2015   -1429.2015 
Loop time of 10.324 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.369 ns/day, 2.868 hours/ns, 96.862 timesteps/s
67.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.029     | 10.029     | 10.029     |   0.0 | 97.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075393   | 0.075393   | 0.075393   |   0.0 |  0.73
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.20523    | 0.20523    | 0.20523    |   0.0 |  1.99
Other   |            | 0.01469    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336026 ave 336026 max 336026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336026
Ave neighs/atom = 168.013
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 = 312.980393223368, Press = -0.874531791084502
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -16395.935   -16395.935   -16476.646   -16476.646    312.35809    312.35809    32312.286    32312.286   -1429.2015   -1429.2015 
   23000   -16394.739   -16394.739   -16475.783   -16475.783    313.64731    313.64731     32273.06     32273.06    2587.3976    2587.3976 
Loop time of 11.0854 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.794 ns/day, 3.079 hours/ns, 90.209 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    | 10.908     | 10.908     | 10.908     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044653   | 0.044653   | 0.044653   |   0.0 |  0.40
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.11828    | 0.11828    | 0.11828    |   0.0 |  1.07
Other   |            | 0.01472    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336026 ave 336026 max 336026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336026
Ave neighs/atom = 168.013
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 = 313.035988266541, Press = -1.43841538679115
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -16394.739   -16394.739   -16475.783   -16475.783    313.64731    313.64731     32273.06     32273.06    2587.3976    2587.3976 
   24000    -16393.02    -16393.02   -16474.831   -16474.831    316.61954    316.61954    32334.919    32334.919    -3365.857    -3365.857 
Loop time of 13.5634 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.370 ns/day, 3.768 hours/ns, 73.728 timesteps/s
54.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.275     | 13.275     | 13.275     |   0.0 | 97.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082166   | 0.082166   | 0.082166   |   0.0 |  0.61
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.19046    | 0.19046    | 0.19046    |   0.0 |  1.40
Other   |            | 0.01549    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336026 ave 336026 max 336026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336026
Ave neighs/atom = 168.013
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
32300.6457513447

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0