# 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 3.169258482754231*${_u_distance}
variable latticeconst_converted equal 3.169258482754231*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.16925848275423
Lattice spacing in x,y,z = 3.16926 3.16926 3.16926
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (31.6926 31.6926 31.6926)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000342131 secs

variable mass_converted equal 95.94*${_u_mass}
variable mass_converted equal 95.94*1

kim_interactions Mo
#=== BEGIN kim_interactions ==================================
pair_style kim SNAP_ZuoChenLi_2019_Mo__MO_014123846623_000
pair_coeff * * Mo 
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 95.94

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 31832.6639306921    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31832.6639306921/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31832.6639306921/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 31832.6639306921/(1*1*${_u_distance})
variable      V0_metal equal 31832.6639306921/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 31832.6639306921*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 31832.6639306921 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 = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -21636.36    -21636.36   -21701.771   -21701.771       253.15       253.15    31832.664    31832.664    2194.8262    2194.8262 
    1000    -21570.79    -21570.79   -21628.826   -21628.826    224.60529    224.60529    31939.789    31939.789   -1139.0954   -1139.0954 
Loop time of 409.176 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.211 ns/day, 113.660 hours/ns, 2.444 timesteps/s
59.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 409.01     | 409.01     | 409.01     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026793   | 0.026793   | 0.026793   |   0.0 |  0.01
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.12309    | 0.12309    | 0.12309    |   0.0 |  0.03
Other   |            | 0.01126    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  128000 ave 128000 max 128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64
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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -21570.79    -21570.79   -21628.826   -21628.826    224.60529    224.60529    31939.789    31939.789   -1139.0954   -1139.0954 
    2000   -21568.721   -21568.721   -21636.712   -21636.712    263.13441    263.13441    31917.263    31917.263    93.362715    93.362715 
Loop time of 414.388 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.209 ns/day, 115.108 hours/ns, 2.413 timesteps/s
58.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 414.2      | 414.2      | 414.2      |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042823   | 0.042823   | 0.042823   |   0.0 |  0.01
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.095623   | 0.095623   | 0.095623   |   0.0 |  0.02
Other   |            | 0.05037    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  128000 ave 128000 max 128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64
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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -21568.721   -21568.721   -21636.712   -21636.712    263.13441    263.13441    31917.263    31917.263    93.362715    93.362715 
    3000    -21572.18    -21572.18   -21630.833   -21630.833    226.99592    226.99592    31937.535    31937.535   -1199.7851   -1199.7851 
Loop time of 429.069 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.201 ns/day, 119.186 hours/ns, 2.331 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    | 428.85     | 428.85     | 428.85     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099171   | 0.099171   | 0.099171   |   0.0 |  0.02
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.093885   | 0.093885   | 0.093885   |   0.0 |  0.02
Other   |            | 0.02465    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  127998 ave 127998 max 127998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127998
Ave neighs/atom = 63.999
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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -21572.18    -21572.18   -21630.833   -21630.833    226.99592    226.99592    31937.535    31937.535   -1199.7851   -1199.7851 
    4000   -21568.381   -21568.381   -21643.173   -21643.173    289.45458    289.45458    31907.939    31907.939    704.23975    704.23975 
Loop time of 399.359 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.216 ns/day, 110.933 hours/ns, 2.504 timesteps/s
60.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 399.19     | 399.19     | 399.19     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053492   | 0.053492   | 0.053492   |   0.0 |  0.01
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.0898     | 0.0898     | 0.0898     |   0.0 |  0.02
Other   |            | 0.02348    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  128000 ave 128000 max 128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64
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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -21568.381   -21568.381   -21643.173   -21643.173    289.45458    289.45458    31907.939    31907.939    704.23975    704.23975 
    5000   -21571.403   -21571.403   -21633.781   -21633.781    241.40829    241.40829    31914.985    31914.985    746.82124    746.82124 
Loop time of 405.615 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.213 ns/day, 112.671 hours/ns, 2.465 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    | 405.36     | 405.36     | 405.36     |   0.0 | 99.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052399   | 0.052399   | 0.052399   |   0.0 |  0.01
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.16763    | 0.16763    | 0.16763    |   0.0 |  0.04
Other   |            | 0.03741    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  128000 ave 128000 max 128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64
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 = 247.526172751813, Press = 196.030345114691
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -21571.403   -21571.403   -21633.781   -21633.781    241.40829    241.40829    31914.985    31914.985    746.82124    746.82124 
    6000   -21570.062   -21570.062   -21631.576   -21631.576    238.06503    238.06503    31909.563    31909.563     1008.872     1008.872 
Loop time of 419.396 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.206 ns/day, 116.499 hours/ns, 2.384 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    | 419.24     | 419.24     | 419.24     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041209   | 0.041209   | 0.041209   |   0.0 |  0.01
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.09203    | 0.09203    | 0.09203    |   0.0 |  0.02
Other   |            | 0.02455    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  127998 ave 127998 max 127998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127998
Ave neighs/atom = 63.999
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 = 252.768470916636, Press = -96.9719564962139
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -21570.062   -21570.062   -21631.576   -21631.576    238.06503    238.06503    31909.563    31909.563     1008.872     1008.872 
    7000   -21571.941   -21571.941   -21635.799   -21635.799    247.13608    247.13608    31919.117    31919.117    151.92325    151.92325 
Loop time of 404.146 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.214 ns/day, 112.263 hours/ns, 2.474 timesteps/s
59.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 403.92     | 403.92     | 403.92     |   0.0 | 99.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05745    | 0.05745    | 0.05745    |   0.0 |  0.01
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.12438    | 0.12438    | 0.12438    |   0.0 |  0.03
Other   |            | 0.04752    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  128000 ave 128000 max 128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64
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 = 252.65630812522, Press = 9.56510406911959
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -21571.941   -21571.941   -21635.799   -21635.799    247.13608    247.13608    31919.117    31919.117    151.92325    151.92325 
    8000   -21570.523   -21570.523   -21636.041   -21636.041    253.56154    253.56154    31938.879    31938.879   -1513.6856   -1513.6856 
Loop time of 397.697 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.217 ns/day, 110.471 hours/ns, 2.514 timesteps/s
60.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 397.5      | 397.5      | 397.5      |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03989    | 0.03989    | 0.03989    |   0.0 |  0.01
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.14725    | 0.14725    | 0.14725    |   0.0 |  0.04
Other   |            | 0.0111     |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  128000 ave 128000 max 128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64
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 = 253.007574563917, Press = -19.7599145789094
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -21570.523   -21570.523   -21636.041   -21636.041    253.56154    253.56154    31938.879    31938.879   -1513.6856   -1513.6856 
    9000   -21570.412   -21570.412   -21637.844   -21637.844    260.96854    260.96854     31924.51     31924.51   -308.02729   -308.02729 
Loop time of 408.265 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.212 ns/day, 113.407 hours/ns, 2.449 timesteps/s
58.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 408.02     | 408.02     | 408.02     |   0.0 | 99.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066365   | 0.066365   | 0.066365   |   0.0 |  0.02
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.15433    | 0.15433    | 0.15433    |   0.0 |  0.04
Other   |            | 0.02426    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  128000 ave 128000 max 128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64
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 = 253.140496330341, Press = -1.83456859588486
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -21570.412   -21570.412   -21637.844   -21637.844    260.96854    260.96854     31924.51     31924.51   -308.02729   -308.02729 
   10000   -21571.777   -21571.777   -21635.174   -21635.174    245.35518    245.35518    31929.303    31929.303   -762.62009   -762.62009 
Loop time of 417.693 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.207 ns/day, 116.026 hours/ns, 2.394 timesteps/s
57.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 417.5      | 417.5      | 417.5      |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026936   | 0.026936   | 0.026936   |   0.0 |  0.01
Output  | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 |   0.0 |  0.00
Modify  | 0.14616    | 0.14616    | 0.14616    |   0.0 |  0.03
Other   |            | 0.01933    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  128000 ave 128000 max 128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64
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 = 252.899848186838, Press = -9.89484486400152
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -21571.777   -21571.777   -21635.174   -21635.174    245.35518    245.35518    31929.303    31929.303   -762.62009   -762.62009 
   11000   -21569.987   -21569.987   -21636.533   -21636.533    257.54182    257.54182    31895.892    31895.892    1962.3599    1962.3599 
Loop time of 410.071 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.211 ns/day, 113.909 hours/ns, 2.439 timesteps/s
58.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 409.92     | 409.92     | 409.92     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027485   | 0.027485   | 0.027485   |   0.0 |  0.01
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.11468    | 0.11468    | 0.11468    |   0.0 |  0.03
Other   |            | 0.01147    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  128000 ave 128000 max 128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64
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 = 252.563347159358, Press = 4.84073230303284
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -21569.987   -21569.987   -21636.533   -21636.533    257.54182    257.54182    31895.892    31895.892    1962.3599    1962.3599 
   12000   -21571.829   -21571.829   -21638.583   -21638.583    258.34506    258.34506    31970.692    31970.692    -4147.031    -4147.031 
Loop time of 408.846 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.211 ns/day, 113.568 hours/ns, 2.446 timesteps/s
58.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 408.63     | 408.63     | 408.63     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060206   | 0.060206   | 0.060206   |   0.0 |  0.01
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.12772    | 0.12772    | 0.12772    |   0.0 |  0.03
Other   |            | 0.0275     |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  127998 ave 127998 max 127998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127998
Ave neighs/atom = 63.999
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 = 252.578650527342, Press = -10.8826573991913
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -21571.829   -21571.829   -21638.583   -21638.583    258.34506    258.34506    31970.692    31970.692    -4147.031    -4147.031 
   13000   -21569.758   -21569.758   -21631.376   -21631.376    238.46762    238.46762    31896.963    31896.963    2140.2756    2140.2756 
Loop time of 425.904 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.203 ns/day, 118.307 hours/ns, 2.348 timesteps/s
56.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 425.64     | 425.64     | 425.64     |   0.0 | 99.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02719    | 0.02719    | 0.02719    |   0.0 |  0.01
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.19106    | 0.19106    | 0.19106    |   0.0 |  0.04
Other   |            | 0.04639    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  128000 ave 128000 max 128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64
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 = 252.616834113162, Press = 1.85018737096761
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -21569.758   -21569.758   -21631.376   -21631.376    238.46762    238.46762    31896.963    31896.963    2140.2756    2140.2756 
   14000   -21569.295   -21569.295   -21633.539   -21633.539    248.63222    248.63222    31939.336    31939.336   -1218.8162   -1218.8162 
Loop time of 415.066 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.208 ns/day, 115.296 hours/ns, 2.409 timesteps/s
57.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 414.84     | 414.84     | 414.84     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044795   | 0.044795   | 0.044795   |   0.0 |  0.01
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.16837    | 0.16837    | 0.16837    |   0.0 |  0.04
Other   |            | 0.01123    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  127996 ave 127996 max 127996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127996
Ave neighs/atom = 63.998
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 = 252.712288234047, Press = -6.8560841951083
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -21569.295   -21569.295   -21633.539   -21633.539    248.63222    248.63222    31939.336    31939.336   -1218.8162   -1218.8162 
   15000   -21568.587   -21568.587   -21630.345   -21630.345    239.01007    239.01007    31893.885    31893.885    2495.0688    2495.0688 
Loop time of 404.762 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.213 ns/day, 112.434 hours/ns, 2.471 timesteps/s
59.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 404.57     | 404.57     | 404.57     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029852   | 0.029852   | 0.029852   |   0.0 |  0.01
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.13479    | 0.13479    | 0.13479    |   0.0 |  0.03
Other   |            | 0.02451    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  127998 ave 127998 max 127998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127998
Ave neighs/atom = 63.999
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 = 252.725315053447, Press = -0.258180743530805
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -21568.587   -21568.587   -21630.345   -21630.345    239.01007    239.01007    31893.885    31893.885    2495.0688    2495.0688 
   16000   -21572.081   -21572.081   -21637.231   -21637.231    252.13462    252.13462    31935.171    31935.171   -1178.7332   -1178.7332 
Loop time of 399.483 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.216 ns/day, 110.967 hours/ns, 2.503 timesteps/s
60.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 399.18     | 399.18     | 399.18     |   0.0 | 99.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066394   | 0.066394   | 0.066394   |   0.0 |  0.02
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.19685    | 0.19685    | 0.19685    |   0.0 |  0.05
Other   |            | 0.0426     |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  128000 ave 128000 max 128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64
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 = 252.731980835804, Press = -3.15717299015537
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -21572.081   -21572.081   -21637.231   -21637.231    252.13462    252.13462    31935.171    31935.171   -1178.7332   -1178.7332 
   17000   -21567.607   -21567.607    -21637.48    -21637.48    270.41692    270.41692    31909.231    31909.231    1046.5726    1046.5726 
Loop time of 400.592 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.216 ns/day, 111.276 hours/ns, 2.496 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    | 400.39     | 400.39     | 400.39     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027122   | 0.027122   | 0.027122   |   0.0 |  0.01
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.16717    | 0.16717    | 0.16717    |   0.0 |  0.04
Other   |            | 0.01136    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  127998 ave 127998 max 127998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127998
Ave neighs/atom = 63.999
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 = 252.895867141371, Press = -2.35530819904624
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -21567.607   -21567.607    -21637.48    -21637.48    270.41692    270.41692    31909.231    31909.231    1046.5726    1046.5726 
   18000    -21570.06    -21570.06   -21633.541   -21633.541     245.6783     245.6783    31944.518    31944.518   -1732.3563   -1732.3563 
Loop time of 409.248 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.211 ns/day, 113.680 hours/ns, 2.444 timesteps/s
58.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 409.04     | 409.04     | 409.04     |   0.0 | 99.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069178   | 0.069178   | 0.069178   |   0.0 |  0.02
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.12701    | 0.12701    | 0.12701    |   0.0 |  0.03
Other   |            | 0.01156    |            |       |  0.00

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  128000 ave 128000 max 128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64
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 = 253.027522834978, Press = -0.647500482586747
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -21570.06    -21570.06   -21633.541   -21633.541     245.6783     245.6783    31944.518    31944.518   -1732.3563   -1732.3563 
   19000   -21570.526   -21570.526   -21634.643   -21634.643    248.13977    248.13977    31897.213    31897.213    2006.5534    2006.5534 
Loop time of 405.07 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.213 ns/day, 112.520 hours/ns, 2.469 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    | 404.85     | 404.85     | 404.85     |   0.0 | 99.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058447   | 0.058447   | 0.058447   |   0.0 |  0.01
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.14146    | 0.14146    | 0.14146    |   0.0 |  0.03
Other   |            | 0.02449    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  128000 ave 128000 max 128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64
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 = 253.038928463571, Press = -2.84322914914073
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -21570.526   -21570.526   -21634.643   -21634.643    248.13977    248.13977    31897.213    31897.213    2006.5534    2006.5534 
   20000    -21567.84    -21567.84   -21636.303   -21636.303    264.95734    264.95734    31952.878    31952.878   -2605.6277   -2605.6277 
Loop time of 407.122 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.212 ns/day, 113.089 hours/ns, 2.456 timesteps/s
59.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 406.9      | 406.9      | 406.9      |   0.0 | 99.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040348   | 0.040348   | 0.040348   |   0.0 |  0.01
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.14735    | 0.14735    | 0.14735    |   0.0 |  0.04
Other   |            | 0.0375     |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  128000 ave 128000 max 128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64
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 = 252.993927097886, Press = 1.35539279736629
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    -21567.84    -21567.84   -21636.303   -21636.303    264.95734    264.95734    31952.878    31952.878   -2605.6277   -2605.6277 
   21000   -21571.398   -21571.398   -21636.762   -21636.762    252.96313    252.96313    31900.885    31900.885    1554.9918    1554.9918 
Loop time of 412.451 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.209 ns/day, 114.570 hours/ns, 2.425 timesteps/s
58.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 412.22     | 412.22     | 412.22     |   0.0 | 99.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084158   | 0.084158   | 0.084158   |   0.0 |  0.02
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.12545    | 0.12545    | 0.12545    |   0.0 |  0.03
Other   |            | 0.02423    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  128000 ave 128000 max 128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64
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 = 253.105718293587, Press = -2.30004616385651
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -21571.398   -21571.398   -21636.762   -21636.762    252.96313    252.96313    31900.885    31900.885    1554.9918    1554.9918 
   22000   -21570.833   -21570.833   -21633.447   -21633.447    242.32129    242.32129    31916.556    31916.556    385.96808    385.96808 
Loop time of 379.199 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.228 ns/day, 105.333 hours/ns, 2.637 timesteps/s
63.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 379.05     | 379.05     | 379.05     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027771   | 0.027771   | 0.027771   |   0.0 |  0.01
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.10168    | 0.10168    | 0.10168    |   0.0 |  0.03
Other   |            | 0.02453    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  128000 ave 128000 max 128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64
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
31921.3199431863

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0