# 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 6.070152866840363*${_u_distance}
variable latticeconst_converted equal 6.070152866840363*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  6.07015286684036
Lattice spacing in x,y,z = 6.07015 6.07015 6.07015
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (60.7015 60.7015 60.7015)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.00109911 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_1959HighCutoff_Sr__MO_497591319122_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 223665.440515879    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 223665.440515879/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 223665.440515879/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 223665.440515879/(1*1*${_u_distance})
variable      V0_metal equal 223665.440515879/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 223665.440515879*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 223665.440515879 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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 = 20.5961
  ghost atom cutoff = 20.5961
  binsize = 10.298, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 20.5961
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -6781.2224   -6781.2224   -6922.4167   -6922.4167       273.15       273.15    223665.44    223665.44    674.27651    674.27651 
    1000   -6623.9328   -6623.9328   -6765.3594   -6765.3594    273.59931    273.59931    228907.73    228907.73   -258.37209   -258.37209 
Loop time of 120.582 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.717 ns/day, 33.495 hours/ns, 8.293 timesteps/s
70.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 119.02     | 119.02     | 119.02     |   0.0 | 98.70
Neigh   | 1.0575     | 1.0575     | 1.0575     |   0.0 |  0.88
Comm    | 0.18345    | 0.18345    | 0.18345    |   0.0 |  0.15
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.29189    | 0.29189    | 0.29189    |   0.0 |  0.24
Other   |            | 0.03065    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.54568e+06 ave 2.54568e+06 max 2.54568e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2545680
Ave neighs/atom = 636.42
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) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -6623.9328   -6623.9328   -6765.3594   -6765.3594    273.59931    273.59931    228907.73    228907.73   -258.37209   -258.37209 
    2000    -6631.314    -6631.314    -6774.942    -6774.942    277.85812    277.85812    228196.04    228196.04  -0.56412188  -0.56412188 
Loop time of 122.918 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.703 ns/day, 34.144 hours/ns, 8.135 timesteps/s
69.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 121.35     | 121.35     | 121.35     |   0.0 | 98.73
Neigh   | 0.96255    | 0.96255    | 0.96255    |   0.0 |  0.78
Comm    | 0.18056    | 0.18056    | 0.18056    |   0.0 |  0.15
Output  | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.00
Modify  | 0.3639     | 0.3639     | 0.3639     |   0.0 |  0.30
Other   |            | 0.05714    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55071e+06 ave 2.55071e+06 max 2.55071e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2550706
Ave neighs/atom = 637.677
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) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -6631.314    -6631.314    -6774.942    -6774.942    277.85812    277.85812    228196.04    228196.04  -0.56412188  -0.56412188 
    3000   -6638.1804   -6638.1804     -6783.74     -6783.74    281.59491    281.59491     228071.8     228071.8   -17.732316   -17.732316 
Loop time of 123.874 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.697 ns/day, 34.409 hours/ns, 8.073 timesteps/s
69.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.75     | 122.75     | 122.75     |   0.0 | 99.09
Neigh   | 0.60749    | 0.60749    | 0.60749    |   0.0 |  0.49
Comm    | 0.15598    | 0.15598    | 0.15598    |   0.0 |  0.13
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.30984    | 0.30984    | 0.30984    |   0.0 |  0.25
Other   |            | 0.05506    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55239e+06 ave 2.55239e+06 max 2.55239e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2552390
Ave neighs/atom = 638.097
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) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -6638.1804   -6638.1804     -6783.74     -6783.74    281.59491    281.59491     228071.8     228071.8   -17.732316   -17.732316 
    4000   -6642.7056   -6642.7056   -6779.2423   -6779.2423    264.13935    264.13935    228133.62    228133.62   -47.379749   -47.379749 
Loop time of 115.645 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.747 ns/day, 32.124 hours/ns, 8.647 timesteps/s
74.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.11     | 114.11     | 114.11     |   0.0 | 98.67
Neigh   | 1.0769     | 1.0769     | 1.0769     |   0.0 |  0.93
Comm    | 0.13696    | 0.13696    | 0.13696    |   0.0 |  0.12
Output  | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 |   0.0 |  0.00
Modify  | 0.28777    | 0.28777    | 0.28777    |   0.0 |  0.25
Other   |            | 0.03106    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55627e+06 ave 2.55627e+06 max 2.55627e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2556268
Ave neighs/atom = 639.067
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) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -6642.7056   -6642.7056   -6779.2423   -6779.2423    264.13935    264.13935    228133.62    228133.62   -47.379749   -47.379749 
    5000   -6632.9991   -6632.9991   -6775.1161   -6775.1161    274.93496    274.93496    227778.52    227778.52    210.85965    210.85965 
Loop time of 124.774 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.692 ns/day, 34.659 hours/ns, 8.014 timesteps/s
69.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.32     | 123.32     | 123.32     |   0.0 | 98.84
Neigh   | 0.82219    | 0.82219    | 0.82219    |   0.0 |  0.66
Comm    | 0.22797    | 0.22797    | 0.22797    |   0.0 |  0.18
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.37072    | 0.37072    | 0.37072    |   0.0 |  0.30
Other   |            | 0.03134    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.54959e+06 ave 2.54959e+06 max 2.54959e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2549594
Ave neighs/atom = 637.399
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 = 278.276975682123, Press = 60.6061768414405
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -6632.9991   -6632.9991   -6775.1161   -6775.1161    274.93496    274.93496    227778.52    227778.52    210.85965    210.85965 
    6000   -6638.5379   -6638.5379    -6776.798    -6776.798     267.4736     267.4736    228395.71    228395.71    -147.3111    -147.3111 
Loop time of 139.572 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.619 ns/day, 38.770 hours/ns, 7.165 timesteps/s
62.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.27     | 138.27     | 138.27     |   0.0 | 99.07
Neigh   | 0.73618    | 0.73618    | 0.73618    |   0.0 |  0.53
Comm    | 0.19754    | 0.19754    | 0.19754    |   0.0 |  0.14
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.33807    | 0.33807    | 0.33807    |   0.0 |  0.24
Other   |            | 0.0309     |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.54932e+06 ave 2.54932e+06 max 2.54932e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2549316
Ave neighs/atom = 637.329
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 = 272.393232124522, Press = -0.524442713428688
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -6638.5379   -6638.5379    -6776.798    -6776.798     267.4736     267.4736    228395.71    228395.71    -147.3111    -147.3111 
    7000   -6631.0058   -6631.0058   -6777.4573   -6777.4573    283.32042    283.32042    228238.93    228238.93   -31.168901   -31.168901 
Loop time of 123.691 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.699 ns/day, 34.359 hours/ns, 8.085 timesteps/s
69.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.21     | 122.21     | 122.21     |   0.0 | 98.80
Neigh   | 0.87864    | 0.87864    | 0.87864    |   0.0 |  0.71
Comm    | 0.16784    | 0.16784    | 0.16784    |   0.0 |  0.14
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.34407    | 0.34407    | 0.34407    |   0.0 |  0.28
Other   |            | 0.08788    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55567e+06 ave 2.55567e+06 max 2.55567e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2555668
Ave neighs/atom = 638.917
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 = 273.333503451531, Press = 7.62217283608157
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -6631.0058   -6631.0058   -6777.4573   -6777.4573    283.32042    283.32042    228238.93    228238.93   -31.168901   -31.168901 
    8000   -6637.7513   -6637.7513   -6777.7497   -6777.7497    270.83651    270.83651    227858.53    227858.53    119.53362    119.53362 
Loop time of 134.339 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.643 ns/day, 37.316 hours/ns, 7.444 timesteps/s
64.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 132.96     | 132.96     | 132.96     |   0.0 | 98.97
Neigh   | 0.83715    | 0.83715    | 0.83715    |   0.0 |  0.62
Comm    | 0.17995    | 0.17995    | 0.17995    |   0.0 |  0.13
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.31436    | 0.31436    | 0.31436    |   0.0 |  0.23
Other   |            | 0.04907    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55071e+06 ave 2.55071e+06 max 2.55071e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2550706
Ave neighs/atom = 637.677
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 = 273.148695694089, Press = 0.943774987617572
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -6637.7513   -6637.7513   -6777.7497   -6777.7497    270.83651    270.83651    227858.53    227858.53    119.53362    119.53362 
    9000   -6633.4105   -6633.4105    -6775.266    -6775.266    274.42902    274.42902    228457.99    228457.99   -152.98758   -152.98758 
Loop time of 124.848 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.692 ns/day, 34.680 hours/ns, 8.010 timesteps/s
69.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.37     | 123.37     | 123.37     |   0.0 | 98.82
Neigh   | 0.9412     | 0.9412     | 0.9412     |   0.0 |  0.75
Comm    | 0.17719    | 0.17719    | 0.17719    |   0.0 |  0.14
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.32365    | 0.32365    | 0.32365    |   0.0 |  0.26
Other   |            | 0.03121    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.54961e+06 ave 2.54961e+06 max 2.54961e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2549612
Ave neighs/atom = 637.403
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 = 273.261304159045, Press = 1.16063869183548
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -6633.4105   -6633.4105    -6775.266    -6775.266    274.42902    274.42902    228457.99    228457.99   -152.98758   -152.98758 
   10000   -6634.4864   -6634.4864   -6776.5776   -6776.5776      274.885      274.885    228111.78    228111.78    14.153808    14.153808 
Loop time of 139.962 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.617 ns/day, 38.878 hours/ns, 7.145 timesteps/s
60.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.64     | 138.64     | 138.64     |   0.0 | 99.05
Neigh   | 0.66668    | 0.66668    | 0.66668    |   0.0 |  0.48
Comm    | 0.25849    | 0.25849    | 0.25849    |   0.0 |  0.18
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.35032    | 0.35032    | 0.35032    |   0.0 |  0.25
Other   |            | 0.0485     |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55495e+06 ave 2.55495e+06 max 2.55495e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2554948
Ave neighs/atom = 638.737
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 = 273.477148505764, Press = 2.16985250762224
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -6634.4864   -6634.4864   -6776.5776   -6776.5776      274.885      274.885    228111.78    228111.78    14.153808    14.153808 
   11000    -6629.891    -6629.891   -6773.1092   -6773.1092    277.06542    277.06542     228127.9     228127.9    60.399697    60.399697 
Loop time of 115.22 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.750 ns/day, 32.005 hours/ns, 8.679 timesteps/s
75.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 113.9      | 113.9      | 113.9      |   0.0 | 98.86
Neigh   | 0.81173    | 0.81173    | 0.81173    |   0.0 |  0.70
Comm    | 0.15905    | 0.15905    | 0.15905    |   0.0 |  0.14
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.31187    | 0.31187    | 0.31187    |   0.0 |  0.27
Other   |            | 0.0339     |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55093e+06 ave 2.55093e+06 max 2.55093e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2550934
Ave neighs/atom = 637.734
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 = 273.446827873655, Press = 1.0389565274021
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -6629.891    -6629.891   -6773.1092   -6773.1092    277.06542    277.06542     228127.9     228127.9    60.399697    60.399697 
   12000   -6631.8219   -6631.8219   -6773.5465   -6773.5465    274.17585    274.17585    228306.06    228306.06   -46.994621   -46.994621 
Loop time of 123.988 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.697 ns/day, 34.441 hours/ns, 8.065 timesteps/s
69.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.6      | 122.6      | 122.6      |   0.0 | 98.88
Neigh   | 0.83851    | 0.83851    | 0.83851    |   0.0 |  0.68
Comm    | 0.14217    | 0.14217    | 0.14217    |   0.0 |  0.11
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.34763    | 0.34763    | 0.34763    |   0.0 |  0.28
Other   |            | 0.06224    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55384e+06 ave 2.55384e+06 max 2.55384e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2553842
Ave neighs/atom = 638.461
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 = 273.440385690164, Press = 0.706649451494692
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -6631.8219   -6631.8219   -6773.5465   -6773.5465    274.17585    274.17585    228306.06    228306.06   -46.994621   -46.994621 
   13000   -6631.0081   -6631.0081   -6773.5729   -6773.5729    275.80122    275.80122    228199.51    228199.51    9.7373469    9.7373469 
Loop time of 109.443 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.789 ns/day, 30.401 hours/ns, 9.137 timesteps/s
78.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.23     | 108.23     | 108.23     |   0.0 | 98.89
Neigh   | 0.74517    | 0.74517    | 0.74517    |   0.0 |  0.68
Comm    | 0.13302    | 0.13302    | 0.13302    |   0.0 |  0.12
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.28829    | 0.28829    | 0.28829    |   0.0 |  0.26
Other   |            | 0.04366    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55277e+06 ave 2.55277e+06 max 2.55277e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2552772
Ave neighs/atom = 638.193
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 = 273.307639903171, Press = 1.04018911658872
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -6631.0081   -6631.0081   -6773.5729   -6773.5729    275.80122    275.80122    228199.51    228199.51    9.7373469    9.7373469 
   14000   -6634.3301   -6634.3301   -6775.8587   -6775.8587    273.79672    273.79672    228184.39    228184.39   -11.841165   -11.841165 
Loop time of 119.211 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.725 ns/day, 33.114 hours/ns, 8.389 timesteps/s
72.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 117.98     | 117.98     | 117.98     |   0.0 | 98.97
Neigh   | 0.71577    | 0.71577    | 0.71577    |   0.0 |  0.60
Comm    | 0.14527    | 0.14527    | 0.14527    |   0.0 |  0.12
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.3378     | 0.3378     | 0.3378     |   0.0 |  0.28
Other   |            | 0.03089    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55235e+06 ave 2.55235e+06 max 2.55235e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2552350
Ave neighs/atom = 638.087
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 = 273.34936514621, Press = 0.686140766385479
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -6634.3301   -6634.3301   -6775.8587   -6775.8587    273.79672    273.79672    228184.39    228184.39   -11.841165   -11.841165 
   15000   -6635.6137   -6635.6137   -6778.2621   -6778.2621    275.96288    275.96288    228166.47    228166.47   -27.416547   -27.416547 
Loop time of 110.822 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.780 ns/day, 30.784 hours/ns, 9.024 timesteps/s
77.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.58     | 109.58     | 109.58     |   0.0 | 98.88
Neigh   | 0.73352    | 0.73352    | 0.73352    |   0.0 |  0.66
Comm    | 0.21035    | 0.21035    | 0.21035    |   0.0 |  0.19
Output  | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 |   0.0 |  0.00
Modify  | 0.27062    | 0.27062    | 0.27062    |   0.0 |  0.24
Other   |            | 0.03109    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55328e+06 ave 2.55328e+06 max 2.55328e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2553284
Ave neighs/atom = 638.321
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 = 273.244106332904, Press = 0.595644283457026
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -6635.6137   -6635.6137   -6778.2621   -6778.2621    275.96288    275.96288    228166.47    228166.47   -27.416547   -27.416547 
   16000   -6634.8502   -6634.8502   -6777.5877   -6777.5877    276.13534    276.13534    228076.73    228076.73    24.018975    24.018975 
Loop time of 103.521 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.835 ns/day, 28.756 hours/ns, 9.660 timesteps/s
82.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.54     | 102.54     | 102.54     |   0.0 | 99.05
Neigh   | 0.50999    | 0.50999    | 0.50999    |   0.0 |  0.49
Comm    | 0.15862    | 0.15862    | 0.15862    |   0.0 |  0.15
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.28579    | 0.28579    | 0.28579    |   0.0 |  0.28
Other   |            | 0.03095    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55255e+06 ave 2.55255e+06 max 2.55255e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2552552
Ave neighs/atom = 638.138
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 = 273.294734975563, Press = 0.558214092498476
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -6634.8502   -6634.8502   -6777.5877   -6777.5877    276.13534    276.13534    228076.73    228076.73    24.018975    24.018975 
   17000   -6635.7619   -6635.7619    -6775.729    -6775.729    270.77585    270.77585    228095.57    228095.57     24.63808     24.63808 
Loop time of 111.481 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.775 ns/day, 30.967 hours/ns, 8.970 timesteps/s
77.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110.54     | 110.54     | 110.54     |   0.0 | 99.16
Neigh   | 0.51385    | 0.51385    | 0.51385    |   0.0 |  0.46
Comm    | 0.13312    | 0.13312    | 0.13312    |   0.0 |  0.12
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.2585     | 0.2585     | 0.2585     |   0.0 |  0.23
Other   |            | 0.03634    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55239e+06 ave 2.55239e+06 max 2.55239e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2552388
Ave neighs/atom = 638.097
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 = 273.279310642063, Press = 0.25772640160035
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -6635.7619   -6635.7619    -6775.729    -6775.729    270.77585    270.77585    228095.57    228095.57     24.63808     24.63808 
   18000   -6637.0645   -6637.0645   -6777.0156   -6777.0156    270.74494    270.74494    228356.21    228356.21   -117.99664   -117.99664 
Loop time of 107.442 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.804 ns/day, 29.845 hours/ns, 9.307 timesteps/s
80.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.16     | 106.16     | 106.16     |   0.0 | 98.81
Neigh   | 0.82182    | 0.82182    | 0.82182    |   0.0 |  0.76
Comm    | 0.15978    | 0.15978    | 0.15978    |   0.0 |  0.15
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.25817    | 0.25817    | 0.25817    |   0.0 |  0.24
Other   |            | 0.044      |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55197e+06 ave 2.55197e+06 max 2.55197e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2551968
Ave neighs/atom = 637.992
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 = 273.298955603878, Press = 0.595780026297273
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -6637.0645   -6637.0645   -6777.0156   -6777.0156    270.74494    270.74494    228356.21    228356.21   -117.99664   -117.99664 
   19000   -6635.0606   -6635.0606   -6777.1477   -6777.1477    274.87711    274.87711    227778.59    227778.59    183.64283    183.64283 
Loop time of 108.03 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.800 ns/day, 30.008 hours/ns, 9.257 timesteps/s
80.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.96     | 106.96     | 106.96     |   0.0 | 99.01
Neigh   | 0.6041     | 0.6041     | 0.6041     |   0.0 |  0.56
Comm    | 0.13676    | 0.13676    | 0.13676    |   0.0 |  0.13
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.29834    | 0.29834    | 0.29834    |   0.0 |  0.28
Other   |            | 0.03106    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55236e+06 ave 2.55236e+06 max 2.55236e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2552364
Ave neighs/atom = 638.091
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 = 273.352580597635, Press = 0.796035106557416
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -6635.0606   -6635.0606   -6777.1477   -6777.1477    274.87711    274.87711    227778.59    227778.59    183.64283    183.64283 
   20000   -6636.3629   -6636.3629   -6777.3252   -6777.3252    272.70109    272.70109    228155.54    228155.54    -20.45317    -20.45317 
Loop time of 109.195 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.791 ns/day, 30.332 hours/ns, 9.158 timesteps/s
79.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.98     | 107.98     | 107.98     |   0.0 | 98.88
Neigh   | 0.7775     | 0.7775     | 0.7775     |   0.0 |  0.71
Comm    | 0.12928    | 0.12928    | 0.12928    |   0.0 |  0.12
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.27845    | 0.27845    | 0.27845    |   0.0 |  0.26
Other   |            | 0.03236    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55011e+06 ave 2.55011e+06 max 2.55011e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2550114
Ave neighs/atom = 637.529
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
228137.934046067

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0