# 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 6.083469396829612*${_u_distance}
variable latticeconst_converted equal 6.083469396829612*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  6.08346939682961
Lattice spacing in x,y,z = 6.08347 6.08347 6.08347
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (60.8347 60.8347 60.8347)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.00112581 secs

variable mass_converted equal 87.62*${_u_mass}
variable mass_converted equal 87.62*1

kim_interactions Sr
#=== BEGIN kim_interactions ==================================
pair_style kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Sr__MO_964297938209_004
pair_coeff * * Sr 
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 87.62

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 225140.684924316    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 225140.684924316/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 225140.684924316/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 225140.684924316/(1*1*${_u_distance})
variable      V0_metal equal 225140.684924316/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 225140.684924316*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 225140.684924316 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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 = 17.4319
  ghost atom cutoff = 17.4319
  binsize = 8.71595, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 17.4319
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.434 | 9.434 | 9.434 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -6686.8958   -6686.8958   -6838.4284   -6838.4284       293.15       293.15    225140.68    225140.68    718.90495    718.90495 
    1000   -6517.8505   -6517.8505   -6670.2752   -6670.2752    294.87602    294.87602    230545.56    230545.56   -250.18865   -250.18865 
Loop time of 69.986 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.235 ns/day, 19.441 hours/ns, 14.289 timesteps/s
71.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.843     | 68.843     | 68.843     |   0.0 | 98.37
Neigh   | 0.60033    | 0.60033    | 0.60033    |   0.0 |  0.86
Comm    | 0.098432   | 0.098432   | 0.098432   |   0.0 |  0.14
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.34794    | 0.34794    | 0.34794    |   0.0 |  0.50
Other   |            | 0.09627    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51309e+06 ave 1.51309e+06 max 1.51309e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1513090
Ave neighs/atom = 378.272
Neighbor list builds = 6
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) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -6517.8505   -6517.8505   -6670.2752   -6670.2752    294.87602    294.87602    230545.56    230545.56   -250.18865   -250.18865 
    2000   -6524.7208   -6524.7208   -6681.0731   -6681.0731    302.47419    302.47419    229730.06    229730.06     35.68331     35.68331 
Loop time of 71.4157 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.210 ns/day, 19.838 hours/ns, 14.003 timesteps/s
68.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.466     | 70.466     | 70.466     |   0.0 | 98.67
Neigh   | 0.50465    | 0.50465    | 0.50465    |   0.0 |  0.71
Comm    | 0.11591    | 0.11591    | 0.11591    |   0.0 |  0.16
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.27417    | 0.27417    | 0.27417    |   0.0 |  0.38
Other   |            | 0.0551     |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51074e+06 ave 1.51074e+06 max 1.51074e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1510736
Ave neighs/atom = 377.684
Neighbor list builds = 6
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) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -6524.7208   -6524.7208   -6681.0731   -6681.0731    302.47419    302.47419    229730.06    229730.06     35.68331     35.68331 
    3000     -6532.41     -6532.41    -6687.103    -6687.103    299.26404    299.26404    229860.73    229860.73   -79.847271   -79.847271 
Loop time of 62.3733 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.385 ns/day, 17.326 hours/ns, 16.033 timesteps/s
79.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.618     | 61.618     | 61.618     |   0.0 | 98.79
Neigh   | 0.29303    | 0.29303    | 0.29303    |   0.0 |  0.47
Comm    | 0.11233    | 0.11233    | 0.11233    |   0.0 |  0.18
Output  | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 |   0.0 |  0.00
Modify  | 0.30679    | 0.30679    | 0.30679    |   0.0 |  0.49
Other   |            | 0.04268    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51062e+06 ave 1.51062e+06 max 1.51062e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1510616
Ave neighs/atom = 377.654
Neighbor list builds = 5
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) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000     -6532.41     -6532.41    -6687.103    -6687.103    299.26404    299.26404    229860.73    229860.73   -79.847271   -79.847271 
    4000   -6539.6842   -6539.6842   -6685.9485   -6685.9485    282.95817    282.95817    229354.68    229354.68    125.91354    125.91354 
Loop time of 91.5783 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.943 ns/day, 25.438 hours/ns, 10.920 timesteps/s
54.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 90.431     | 90.431     | 90.431     |   0.0 | 98.75
Neigh   | 0.59751    | 0.59751    | 0.59751    |   0.0 |  0.65
Comm    | 0.13954    | 0.13954    | 0.13954    |   0.0 |  0.15
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.33904    | 0.33904    | 0.33904    |   0.0 |  0.37
Other   |            | 0.07095    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51192e+06 ave 1.51192e+06 max 1.51192e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1511922
Ave neighs/atom = 377.981
Neighbor list builds = 6
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) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -6539.6842   -6539.6842   -6685.9485   -6685.9485    282.95817    282.95817    229354.68    229354.68    125.91354    125.91354 
    5000   -6524.9102   -6524.9102   -6678.3765   -6678.3765    296.89104    296.89104    230120.79    230120.79   -122.14921   -122.14921 
Loop time of 87.9488 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.982 ns/day, 24.430 hours/ns, 11.370 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    | 86.957     | 86.957     | 86.957     |   0.0 | 98.87
Neigh   | 0.44538    | 0.44538    | 0.44538    |   0.0 |  0.51
Comm    | 0.12724    | 0.12724    | 0.12724    |   0.0 |  0.14
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.37768    | 0.37768    | 0.37768    |   0.0 |  0.43
Other   |            | 0.04181    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50923e+06 ave 1.50923e+06 max 1.50923e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1509232
Ave neighs/atom = 377.308
Neighbor list builds = 6
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 = 301.378097889998, Press = -52.6236481930991
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -6524.9102   -6524.9102   -6678.3765   -6678.3765    296.89104    296.89104    230120.79    230120.79   -122.14921   -122.14921 
    6000   -6537.8202   -6537.8202   -6684.4525   -6684.4525    283.67003    283.67003    229250.23    229250.23    197.71023    197.71023 
Loop time of 91.2752 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.947 ns/day, 25.354 hours/ns, 10.956 timesteps/s
55.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 90.105     | 90.105     | 90.105     |   0.0 | 98.72
Neigh   | 0.56693    | 0.56693    | 0.56693    |   0.0 |  0.62
Comm    | 0.18947    | 0.18947    | 0.18947    |   0.0 |  0.21
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.38466    | 0.38466    | 0.38466    |   0.0 |  0.42
Other   |            | 0.0295     |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51223e+06 ave 1.51223e+06 max 1.51223e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1512230
Ave neighs/atom = 378.058
Neighbor list builds = 6
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 = 293.326388828809, Press = -6.30114976715421
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -6537.8202   -6537.8202   -6684.4525   -6684.4525    283.67003    283.67003    229250.23    229250.23    197.71023    197.71023 
    7000   -6523.3537   -6523.3537   -6679.0403   -6679.0403    301.18631    301.18631     230468.7     230468.7     -292.101     -292.101 
Loop time of 90.4253 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.955 ns/day, 25.118 hours/ns, 11.059 timesteps/s
55.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 89.218     | 89.218     | 89.218     |   0.0 | 98.67
Neigh   | 0.52248    | 0.52248    | 0.52248    |   0.0 |  0.58
Comm    | 0.19991    | 0.19991    | 0.19991    |   0.0 |  0.22
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.42892    | 0.42892    | 0.42892    |   0.0 |  0.47
Other   |            | 0.05577    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51114e+06 ave 1.51114e+06 max 1.51114e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1511144
Ave neighs/atom = 377.786
Neighbor list builds = 6
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 = 293.184017247814, Press = 0.264232241712307
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -6523.3537   -6523.3537   -6679.0403   -6679.0403    301.18631    301.18631     230468.7     230468.7     -292.101     -292.101 
    8000   -6532.0527   -6532.0527   -6684.4141   -6684.4141    294.75357    294.75357     229270.7     229270.7      209.642      209.642 
Loop time of 89.067 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.970 ns/day, 24.741 hours/ns, 11.228 timesteps/s
56.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.827     | 87.827     | 87.827     |   0.0 | 98.61
Neigh   | 0.56369    | 0.56369    | 0.56369    |   0.0 |  0.63
Comm    | 0.16443    | 0.16443    | 0.16443    |   0.0 |  0.18
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.44276    | 0.44276    | 0.44276    |   0.0 |  0.50
Other   |            | 0.06882    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.5126e+06 ave 1.5126e+06 max 1.5126e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1512598
Ave neighs/atom = 378.149
Neighbor list builds = 7
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 = 293.468278602788, Press = -2.86360887608871
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -6532.0527   -6532.0527   -6684.4141   -6684.4141    294.75357    294.75357     229270.7     229270.7      209.642      209.642 
    9000   -6525.3519   -6525.3519   -6678.9134   -6678.9134     297.0751     297.0751    230156.04    230156.04   -151.95057   -151.95057 
Loop time of 93.0796 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.928 ns/day, 25.855 hours/ns, 10.743 timesteps/s
53.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 91.729     | 91.729     | 91.729     |   0.0 | 98.55
Neigh   | 0.67965    | 0.67965    | 0.67965    |   0.0 |  0.73
Comm    | 0.12784    | 0.12784    | 0.12784    |   0.0 |  0.14
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.48302    | 0.48302    | 0.48302    |   0.0 |  0.52
Other   |            | 0.05989    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51193e+06 ave 1.51193e+06 max 1.51193e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1511928
Ave neighs/atom = 377.982
Neighbor list builds = 6
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 = 293.678206284913, Press = -0.217808041468585
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -6525.3519   -6525.3519   -6678.9134   -6678.9134     297.0751     297.0751    230156.04    230156.04   -151.95057   -151.95057 
   10000   -6531.6535   -6531.6535   -6681.1415   -6681.1415    289.19454    289.19454    229534.54    229534.54    109.72763    109.72763 
Loop time of 89.7921 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.962 ns/day, 24.942 hours/ns, 11.137 timesteps/s
55.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.51      | 88.51      | 88.51      |   0.0 | 98.57
Neigh   | 0.5181     | 0.5181     | 0.5181     |   0.0 |  0.58
Comm    | 0.1896     | 0.1896     | 0.1896     |   0.0 |  0.21
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.48713    | 0.48713    | 0.48713    |   0.0 |  0.54
Other   |            | 0.08696    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51043e+06 ave 1.51043e+06 max 1.51043e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1510434
Ave neighs/atom = 377.608
Neighbor list builds = 5
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 = 293.625007276279, Press = -1.38421245675616
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -6531.6535   -6531.6535   -6681.1415   -6681.1415    289.19454    289.19454    229534.54    229534.54    109.72763    109.72763 
   11000   -6522.8293   -6522.8293   -6676.2816   -6676.2816    296.86396    296.86396    230163.79    230163.79   -125.86944   -125.86944 
Loop time of 101.194 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.854 ns/day, 28.110 hours/ns, 9.882 timesteps/s
49.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.885     | 99.885     | 99.885     |   0.0 | 98.71
Neigh   | 0.47173    | 0.47173    | 0.47173    |   0.0 |  0.47
Comm    | 0.24373    | 0.24373    | 0.24373    |   0.0 |  0.24
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.54079    | 0.54079    | 0.54079    |   0.0 |  0.53
Other   |            | 0.05279    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51135e+06 ave 1.51135e+06 max 1.51135e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1511348
Ave neighs/atom = 377.837
Neighbor list builds = 5
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 = 293.698415934041, Press = -0.468872233229581
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -6522.8293   -6522.8293   -6676.2816   -6676.2816    296.86396    296.86396    230163.79    230163.79   -125.86944   -125.86944 
   12000   -6527.1489   -6527.1489   -6679.7579   -6679.7579    295.23246    295.23246    229259.35    229259.35     273.0077     273.0077 
Loop time of 86.6115 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.998 ns/day, 24.059 hours/ns, 11.546 timesteps/s
57.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.598     | 85.598     | 85.598     |   0.0 | 98.83
Neigh   | 0.47814    | 0.47814    | 0.47814    |   0.0 |  0.55
Comm    | 0.16754    | 0.16754    | 0.16754    |   0.0 |  0.19
Output  | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 |   0.0 |  0.00
Modify  | 0.32967    | 0.32967    | 0.32967    |   0.0 |  0.38
Other   |            | 0.03826    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50847e+06 ave 1.50847e+06 max 1.50847e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1508468
Ave neighs/atom = 377.117
Neighbor list builds = 6
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 = 293.651167710939, Press = -2.20286185808681
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -6527.1489   -6527.1489   -6679.7579   -6679.7579    295.23246    295.23246    229259.35    229259.35     273.0077     273.0077 
   13000   -6527.6515   -6527.6515   -6677.5239   -6677.5239    289.93836    289.93836    230247.72    230247.72   -201.74686   -201.74686 
Loop time of 80.0815 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.079 ns/day, 22.245 hours/ns, 12.487 timesteps/s
62.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79         | 79         | 79         |   0.0 | 98.65
Neigh   | 0.52471    | 0.52471    | 0.52471    |   0.0 |  0.66
Comm    | 0.11827    | 0.11827    | 0.11827    |   0.0 |  0.15
Output  | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 |   0.0 |  0.00
Modify  | 0.3959     | 0.3959     | 0.3959     |   0.0 |  0.49
Other   |            | 0.04241    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51311e+06 ave 1.51311e+06 max 1.51311e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1513114
Ave neighs/atom = 378.279
Neighbor list builds = 6
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 = 293.817515211691, Press = 1.05794724954391
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -6527.6515   -6527.6515   -6677.5239   -6677.5239    289.93836    289.93836    230247.72    230247.72   -201.74686   -201.74686 
   14000   -6533.4793   -6533.4793   -6682.3199   -6682.3199    287.94217    287.94217    229534.59    229534.59    84.293894    84.293894 
Loop time of 78.9379 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.095 ns/day, 21.927 hours/ns, 12.668 timesteps/s
62.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.998     | 77.998     | 77.998     |   0.0 | 98.81
Neigh   | 0.46741    | 0.46741    | 0.46741    |   0.0 |  0.59
Comm    | 0.12122    | 0.12122    | 0.12122    |   0.0 |  0.15
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.30869    | 0.30869    | 0.30869    |   0.0 |  0.39
Other   |            | 0.04221    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50974e+06 ave 1.50974e+06 max 1.50974e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1509738
Ave neighs/atom = 377.435
Neighbor list builds = 6
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 = 293.69738933516, Press = -1.09995305287701
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -6533.4793   -6533.4793   -6682.3199   -6682.3199    287.94217    287.94217    229534.59    229534.59    84.293894    84.293894 
   15000   -6531.9033   -6531.9033   -6679.6851   -6679.6851    285.89397    285.89397    229862.72    229862.72   -56.982301   -56.982301 
Loop time of 78.3046 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.103 ns/day, 21.751 hours/ns, 12.771 timesteps/s
63.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.189     | 77.189     | 77.189     |   0.0 | 98.58
Neigh   | 0.37504    | 0.37504    | 0.37504    |   0.0 |  0.48
Comm    | 0.18204    | 0.18204    | 0.18204    |   0.0 |  0.23
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.51126    | 0.51126    | 0.51126    |   0.0 |  0.65
Other   |            | 0.04741    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51234e+06 ave 1.51234e+06 max 1.51234e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1512344
Ave neighs/atom = 378.086
Neighbor list builds = 6
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 = 293.541101798493, Press = 0.199003460073527
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -6531.9033   -6531.9033   -6679.6851   -6679.6851    285.89397    285.89397    229862.72    229862.72   -56.982301   -56.982301 
   16000   -6527.5794   -6527.5794    -6682.521    -6682.521    299.74502    299.74502    229632.84    229632.84    71.597508    71.597508 
Loop time of 78.4616 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.101 ns/day, 21.795 hours/ns, 12.745 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    | 77.426     | 77.426     | 77.426     |   0.0 | 98.68
Neigh   | 0.48056    | 0.48056    | 0.48056    |   0.0 |  0.61
Comm    | 0.16466    | 0.16466    | 0.16466    |   0.0 |  0.21
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.30962    | 0.30962    | 0.30962    |   0.0 |  0.39
Other   |            | 0.08049    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50999e+06 ave 1.50999e+06 max 1.50999e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1509994
Ave neighs/atom = 377.498
Neighbor list builds = 6
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 = 293.574012850948, Press = -1.01144636703414
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -6527.5794   -6527.5794    -6682.521    -6682.521    299.74502    299.74502    229632.84    229632.84    71.597508    71.597508 
   17000   -6530.5403   -6530.5403   -6681.5394   -6681.5394    292.11801    292.11801    229764.51    229764.51    -3.035571    -3.035571 
Loop time of 86.2645 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.002 ns/day, 23.962 hours/ns, 11.592 timesteps/s
57.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.141     | 85.141     | 85.141     |   0.0 | 98.70
Neigh   | 0.45784    | 0.45784    | 0.45784    |   0.0 |  0.53
Comm    | 0.17278    | 0.17278    | 0.17278    |   0.0 |  0.20
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.43659    | 0.43659    | 0.43659    |   0.0 |  0.51
Other   |            | 0.05665    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51257e+06 ave 1.51257e+06 max 1.51257e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1512568
Ave neighs/atom = 378.142
Neighbor list builds = 6
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 = 293.551200436822, Press = 0.72118357792927
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -6530.5403   -6530.5403   -6681.5394   -6681.5394    292.11801    292.11801    229764.51    229764.51    -3.035571    -3.035571 
   18000   -6534.1857   -6534.1857   -6683.2013   -6683.2013    288.28064    288.28064    229781.95    229781.95   -39.578761   -39.578761 
Loop time of 58.0489 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.488 ns/day, 16.125 hours/ns, 17.227 timesteps/s
85.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.302     | 57.302     | 57.302     |   0.0 | 98.71
Neigh   | 0.33647    | 0.33647    | 0.33647    |   0.0 |  0.58
Comm    | 0.098517   | 0.098517   | 0.098517   |   0.0 |  0.17
Output  | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 |   0.0 |  0.00
Modify  | 0.28281    | 0.28281    | 0.28281    |   0.0 |  0.49
Other   |            | 0.02905    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50861e+06 ave 1.50861e+06 max 1.50861e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1508608
Ave neighs/atom = 377.152
Neighbor list builds = 6
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 = 293.450412778419, Press = -1.66545491409222
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -6534.1857   -6534.1857   -6683.2013   -6683.2013    288.28064    288.28064    229781.95    229781.95   -39.578761   -39.578761 
   19000   -6526.4982   -6526.4982   -6679.5039   -6679.5039    295.99986    295.99986    229752.29    229752.29    39.340992    39.340992 
Loop time of 63.3765 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.363 ns/day, 17.605 hours/ns, 15.779 timesteps/s
78.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.572     | 62.572     | 62.572     |   0.0 | 98.73
Neigh   | 0.32903    | 0.32903    | 0.32903    |   0.0 |  0.52
Comm    | 0.11054    | 0.11054    | 0.11054    |   0.0 |  0.17
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.30306    | 0.30306    | 0.30306    |   0.0 |  0.48
Other   |            | 0.06225    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51238e+06 ave 1.51238e+06 max 1.51238e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1512378
Ave neighs/atom = 378.094
Neighbor list builds = 6
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 = 293.458582664308, Press = 0.388346988088395
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -6526.4982   -6526.4982   -6679.5039   -6679.5039    295.99986    295.99986    229752.29    229752.29    39.340992    39.340992 
   20000   -6524.5239   -6524.5239   -6679.0453   -6679.0453    298.93205    298.93205    230052.98    230052.98    -103.8381    -103.8381 
Loop time of 56.9782 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.516 ns/day, 15.827 hours/ns, 17.551 timesteps/s
87.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.302     | 56.302     | 56.302     |   0.0 | 98.81
Neigh   | 0.2984     | 0.2984     | 0.2984     |   0.0 |  0.52
Comm    | 0.10129    | 0.10129    | 0.10129    |   0.0 |  0.18
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.24656    | 0.24656    | 0.24656    |   0.0 |  0.43
Other   |            | 0.02966    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50941e+06 ave 1.50941e+06 max 1.50941e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1509410
Ave neighs/atom = 377.353
Neighbor list builds = 6
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 = 293.506050666832, Press = -0.772193804411378
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -6524.5239   -6524.5239   -6679.0453   -6679.0453    298.93205    298.93205    230052.98    230052.98    -103.8381    -103.8381 
   21000   -6526.2262   -6526.2262    -6680.013    -6680.013      297.511      297.511    229632.57    229632.57    95.536854    95.536854 
Loop time of 58.0943 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.487 ns/day, 16.137 hours/ns, 17.213 timesteps/s
85.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.348     | 57.348     | 57.348     |   0.0 | 98.72
Neigh   | 0.34725    | 0.34725    | 0.34725    |   0.0 |  0.60
Comm    | 0.096388   | 0.096388   | 0.096388   |   0.0 |  0.17
Output  | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 |   0.0 |  0.00
Modify  | 0.27275    | 0.27275    | 0.27275    |   0.0 |  0.47
Other   |            | 0.02976    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51037e+06 ave 1.51037e+06 max 1.51037e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1510370
Ave neighs/atom = 377.592
Neighbor list builds = 5
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 = 293.422231224351, Press = 0.195947830964508
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -6526.2262   -6526.2262    -6680.013    -6680.013      297.511      297.511    229632.57    229632.57    95.536854    95.536854 
   22000   -6526.5855   -6526.5855   -6680.7656   -6680.7656    298.27176    298.27176    230082.85    230082.85   -133.63361   -133.63361 
Loop time of 55.7404 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.550 ns/day, 15.483 hours/ns, 17.940 timesteps/s
89.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.012     | 55.012     | 55.012     |   0.0 | 98.69
Neigh   | 0.31829    | 0.31829    | 0.31829    |   0.0 |  0.57
Comm    | 0.12498    | 0.12498    | 0.12498    |   0.0 |  0.22
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.25374    | 0.25374    | 0.25374    |   0.0 |  0.46
Other   |            | 0.03107    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50903e+06 ave 1.50903e+06 max 1.50903e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1509032
Ave neighs/atom = 377.258
Neighbor list builds = 6
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 = 293.409534388673, Press = -0.555964327525492
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -6526.5855   -6526.5855   -6680.7656   -6680.7656    298.27176    298.27176    230082.85    230082.85   -133.63361   -133.63361 
   23000   -6528.7821   -6528.7821   -6680.8505   -6680.8505    294.18677    294.18677    229520.57    229520.57    123.97839    123.97839 
Loop time of 62.7758 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.376 ns/day, 17.438 hours/ns, 15.930 timesteps/s
79.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.905     | 61.905     | 61.905     |   0.0 | 98.61
Neigh   | 0.38751    | 0.38751    | 0.38751    |   0.0 |  0.62
Comm    | 0.12091    | 0.12091    | 0.12091    |   0.0 |  0.19
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.31942    | 0.31942    | 0.31942    |   0.0 |  0.51
Other   |            | 0.04266    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51197e+06 ave 1.51197e+06 max 1.51197e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1511968
Ave neighs/atom = 377.992
Neighbor list builds = 6
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 = 293.404918942221, Press = 0.103124134693125
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -6528.7821   -6528.7821   -6680.8505   -6680.8505    294.18677    294.18677    229520.57    229520.57    123.97839    123.97839 
   24000   -6534.1534   -6534.1534   -6682.7252   -6682.7252    287.42224    287.42224    230079.65    230079.65   -182.18279   -182.18279 
Loop time of 77.6853 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.112 ns/day, 21.579 hours/ns, 12.872 timesteps/s
64.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.555     | 76.555     | 76.555     |   0.0 | 98.55
Neigh   | 0.58874    | 0.58874    | 0.58874    |   0.0 |  0.76
Comm    | 0.15679    | 0.15679    | 0.15679    |   0.0 |  0.20
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.355      | 0.355      | 0.355      |   0.0 |  0.46
Other   |            | 0.02972    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50943e+06 ave 1.50943e+06 max 1.50943e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1509430
Ave neighs/atom = 377.358
Neighbor list builds = 6
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 = 293.303751835542, Press = -0.435636785184585
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -6534.1534   -6534.1534   -6682.7252   -6682.7252    287.42224    287.42224    230079.65    230079.65   -182.18279   -182.18279 
   25000   -6532.4264   -6532.4264   -6684.4701   -6684.4701    294.13888    294.13888    229401.55    229401.55    150.55136    150.55136 
Loop time of 83.134 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.039 ns/day, 23.093 hours/ns, 12.029 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    | 81.789     | 81.789     | 81.789     |   0.0 | 98.38
Neigh   | 0.65208    | 0.65208    | 0.65208    |   0.0 |  0.78
Comm    | 0.22261    | 0.22261    | 0.22261    |   0.0 |  0.27
Output  | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 |   0.0 |  0.00
Modify  | 0.41461    | 0.41461    | 0.41461    |   0.0 |  0.50
Other   |            | 0.05559    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.51129e+06 ave 1.51129e+06 max 1.51129e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1511286
Ave neighs/atom = 377.822
Neighbor list builds = 6
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
229759.293642471

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0