# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.532111041247845*${_u_distance}
variable latticeconst_converted equal 3.532111041247845*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.53211104124785
Lattice spacing in x,y,z = 3.5321110 3.5321110 3.5321110
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.321110 35.321110 35.321110)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000 seconds

variable mass_converted equal 6.941*${_u_mass}
variable mass_converted equal 6.941*1

kim_interactions Li
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_KimJungLee_2012_LiMg__MO_427397414195_000
pair_coeff * * Li
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 6.941

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 44065.9406253475    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44065.9406253475/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44065.9406253475/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 44065.9406253475/(1*1*${_u_distance})
variable      V0_metal equal 44065.9406253475/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 44065.9406253475*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 44065.9406253475 Angstroms^3

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

variable temp_converted equal 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -3215.8636   -3215.8636   -3296.7787   -3296.7787       313.15       313.15    44065.941    44065.941    1961.3095    1961.3095 
    1000   -3121.5912   -3121.5912   -3204.6688   -3204.6688    321.51895    321.51895    45168.019    45168.019   -633.84064   -633.84064 
Loop time of 44.7094 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.932 ns/day, 12.419 hours/ns, 22.367 timesteps/s
80.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.439     | 44.439     | 44.439     |   0.0 | 99.39
Neigh   | 0.11405    | 0.11405    | 0.11405    |   0.0 |  0.26
Comm    | 0.04303    | 0.04303    | 0.04303    |   0.0 |  0.10
Output  | 4.08e-05   | 4.08e-05   | 4.08e-05   |   0.0 |  0.00
Modify  | 0.10365    | 0.10365    | 0.10365    |   0.0 |  0.23
Other   |            | 0.009918   |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3272.00 ave        3272 max        3272 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      120648.0 ave      120648 max      120648 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120648
Ave neighs/atom = 60.324000
Neighbor list builds = 19
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -3121.5912   -3121.5912   -3204.6688   -3204.6688    321.51895    321.51895    45168.019    45168.019   -633.84064   -633.84064 
    2000   -3130.5854   -3130.5854   -3209.3869   -3209.3869    304.96992    304.96992    44741.667    44741.667    101.09308    101.09308 
Loop time of 46.012 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.878 ns/day, 12.781 hours/ns, 21.733 timesteps/s
79.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.67      | 45.67      | 45.67      |   0.0 | 99.26
Neigh   | 0.16408    | 0.16408    | 0.16408    |   0.0 |  0.36
Comm    | 0.043734   | 0.043734   | 0.043734   |   0.0 |  0.10
Output  | 3.8e-05    | 3.8e-05    | 3.8e-05    |   0.0 |  0.00
Modify  | 0.12471    | 0.12471    | 0.12471    |   0.0 |  0.27
Other   |            | 0.009875   |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3284.00 ave        3284 max        3284 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      121072.0 ave      121072 max      121072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121072
Ave neighs/atom = 60.536000
Neighbor list builds = 24
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -3130.5854   -3130.5854   -3209.3869   -3209.3869    304.96992    304.96992    44741.667    44741.667    101.09308    101.09308 
    3000   -3122.4202   -3122.4202   -3204.1675   -3204.1675    316.37071    316.37071    44792.548    44792.548    266.60553    266.60553 
Loop time of 44.2333 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.953 ns/day, 12.287 hours/ns, 22.607 timesteps/s
82.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.991     | 43.991     | 43.991     |   0.0 | 99.45
Neigh   | 0.12473    | 0.12473    | 0.12473    |   0.0 |  0.28
Comm    | 0.023574   | 0.023574   | 0.023574   |   0.0 |  0.05
Output  | 4.38e-05   | 4.38e-05   | 4.38e-05   |   0.0 |  0.00
Modify  | 0.084354   | 0.084354   | 0.084354   |   0.0 |  0.19
Other   |            | 0.009837   |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3332.00 ave        3332 max        3332 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      121324.0 ave      121324 max      121324 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121324
Ave neighs/atom = 60.662000
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -3122.4202   -3122.4202   -3204.1675   -3204.1675    316.37071    316.37071    44792.548    44792.548    266.60553    266.60553 
    4000   -3127.7537   -3127.7537   -3208.8417   -3208.8417    313.81903    313.81903    44722.063    44722.063    207.77086    207.77086 
Loop time of 45.3944 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.903 ns/day, 12.610 hours/ns, 22.029 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    | 45.112     | 45.112     | 45.112     |   0.0 | 99.38
Neigh   | 0.14561    | 0.14561    | 0.14561    |   0.0 |  0.32
Comm    | 0.023668   | 0.023668   | 0.023668   |   0.0 |  0.05
Output  | 4.41e-05   | 4.41e-05   | 4.41e-05   |   0.0 |  0.00
Modify  | 0.10382    | 0.10382    | 0.10382    |   0.0 |  0.23
Other   |            | 0.009666   |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3280.00 ave        3280 max        3280 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      121156.0 ave      121156 max      121156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121156
Ave neighs/atom = 60.578000
Neighbor list builds = 24
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -3127.7537   -3127.7537   -3208.8417   -3208.8417    313.81903    313.81903    44722.063    44722.063    207.77086    207.77086 
    5000   -3124.0313   -3124.0313    -3206.568    -3206.568    319.42532    319.42532    45042.497    45042.497    -427.9254    -427.9254 
Loop time of 47.2053 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.830 ns/day, 13.113 hours/ns, 21.184 timesteps/s
77.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.942     | 46.942     | 46.942     |   0.0 | 99.44
Neigh   | 0.10628    | 0.10628    | 0.10628    |   0.0 |  0.23
Comm    | 0.043349   | 0.043349   | 0.043349   |   0.0 |  0.09
Output  | 3.74e-05   | 3.74e-05   | 3.74e-05   |   0.0 |  0.00
Modify  | 0.10433    | 0.10433    | 0.10433    |   0.0 |  0.22
Other   |            | 0.009768   |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3271.00 ave        3271 max        3271 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      120900.0 ave      120900 max      120900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120900
Ave neighs/atom = 60.450000
Neighbor list builds = 22
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 = 316.820800124374, Press = -232.406875250701
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -3124.0313   -3124.0313    -3206.568    -3206.568    319.42532    319.42532    45042.497    45042.497    -427.9254    -427.9254 
    6000   -3128.9635   -3128.9635   -3209.1166   -3209.1166    310.20075    310.20075     44854.61     44854.61   -103.69119   -103.69119 
Loop time of 46.3964 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.862 ns/day, 12.888 hours/ns, 21.553 timesteps/s
77.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.117     | 46.117     | 46.117     |   0.0 | 99.40
Neigh   | 0.15093    | 0.15093    | 0.15093    |   0.0 |  0.33
Comm    | 0.031079   | 0.031079   | 0.031079   |   0.0 |  0.07
Output  | 2.4e-05    | 2.4e-05    | 2.4e-05    |   0.0 |  0.00
Modify  | 0.087861   | 0.087861   | 0.087861   |   0.0 |  0.19
Other   |            | 0.00971    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3281.00 ave        3281 max        3281 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      120940.0 ave      120940 max      120940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120940
Ave neighs/atom = 60.470000
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.194408752092, Press = -51.0241915006147
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -3128.9635   -3128.9635   -3209.1166   -3209.1166    310.20075    310.20075     44854.61     44854.61   -103.69119   -103.69119 
    7000   -3127.7259   -3127.7259   -3208.1197   -3208.1197    311.13209    311.13209    44708.658    44708.658    226.48384    226.48384 
Loop time of 45.3566 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.905 ns/day, 12.599 hours/ns, 22.048 timesteps/s
81.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.988     | 44.988     | 44.988     |   0.0 | 99.19
Neigh   | 0.20514    | 0.20514    | 0.20514    |   0.0 |  0.45
Comm    | 0.023429   | 0.023429   | 0.023429   |   0.0 |  0.05
Output  | 2.53e-05   | 2.53e-05   | 2.53e-05   |   0.0 |  0.00
Modify  | 0.12984    | 0.12984    | 0.12984    |   0.0 |  0.29
Other   |            | 0.009648   |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3272.00 ave        3272 max        3272 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      121222.0 ave      121222 max      121222 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121222
Ave neighs/atom = 60.611000
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.379412120616, Press = -23.7171016683472
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -3127.7259   -3127.7259   -3208.1197   -3208.1197    311.13209    311.13209    44708.658    44708.658    226.48384    226.48384 
    8000   -3126.5544   -3126.5544   -3207.1668   -3207.1668    311.97799    311.97799    44651.321    44651.321    459.76851    459.76851 
Loop time of 45.457 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.901 ns/day, 12.627 hours/ns, 21.999 timesteps/s
80.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.178     | 45.178     | 45.178     |   0.0 | 99.39
Neigh   | 0.13722    | 0.13722    | 0.13722    |   0.0 |  0.30
Comm    | 0.023798   | 0.023798   | 0.023798   |   0.0 |  0.05
Output  | 3.05e-05   | 3.05e-05   | 3.05e-05   |   0.0 |  0.00
Modify  | 0.10857    | 0.10857    | 0.10857    |   0.0 |  0.24
Other   |            | 0.009761   |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3316.00 ave        3316 max        3316 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      121456.0 ave      121456 max      121456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121456
Ave neighs/atom = 60.728000
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.675313483424, Press = -4.46548155464638
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -3126.5544   -3126.5544   -3207.1668   -3207.1668    311.97799    311.97799    44651.321    44651.321    459.76851    459.76851 
    9000     -3124.44     -3124.44    -3205.036    -3205.036    311.91517    311.91517    44882.759    44882.759    11.553956    11.553956 
Loop time of 45.4467 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.901 ns/day, 12.624 hours/ns, 22.004 timesteps/s
79.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.171     | 45.171     | 45.171     |   0.0 | 99.39
Neigh   | 0.11482    | 0.11482    | 0.11482    |   0.0 |  0.25
Comm    | 0.023174   | 0.023174   | 0.023174   |   0.0 |  0.05
Output  | 2.53e-05   | 2.53e-05   | 2.53e-05   |   0.0 |  0.00
Modify  | 0.10815    | 0.10815    | 0.10815    |   0.0 |  0.24
Other   |            | 0.02961    |            |       |  0.07

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3326.00 ave        3326 max        3326 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      121324.0 ave      121324 max      121324 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121324
Ave neighs/atom = 60.662000
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.418826880607, Press = -8.01872667335569
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000     -3124.44     -3124.44    -3205.036    -3205.036    311.91517    311.91517    44882.759    44882.759    11.553956    11.553956 
   10000   -3126.9994   -3126.9994   -3207.7515   -3207.7515    312.51921    312.51921    44796.483    44796.483    66.699217    66.699217 
Loop time of 45.0822 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.916 ns/day, 12.523 hours/ns, 22.182 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    | 44.829     | 44.829     | 44.829     |   0.0 | 99.44
Neigh   | 0.13201    | 0.13201    | 0.13201    |   0.0 |  0.29
Comm    | 0.02331    | 0.02331    | 0.02331    |   0.0 |  0.05
Output  | 3.12e-05   | 3.12e-05   | 3.12e-05   |   0.0 |  0.00
Modify  | 0.088142   | 0.088142   | 0.088142   |   0.0 |  0.20
Other   |            | 0.009595   |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3331.00 ave        3331 max        3331 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      121288.0 ave      121288 max      121288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121288
Ave neighs/atom = 60.644000
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.608777337191, Press = -5.1388080444981
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -3126.9994   -3126.9994   -3207.7515   -3207.7515    312.51921    312.51921    44796.483    44796.483    66.699217    66.699217 
   11000   -3124.6148   -3124.6148   -3207.2014   -3207.2014    319.61852    319.61852    44870.039    44870.039   -32.470996   -32.470996 
Loop time of 46.5764 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.855 ns/day, 12.938 hours/ns, 21.470 timesteps/s
77.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.258     | 46.258     | 46.258     |   0.0 | 99.32
Neigh   | 0.11672    | 0.11672    | 0.11672    |   0.0 |  0.25
Comm    | 0.023508   | 0.023508   | 0.023508   |   0.0 |  0.05
Output  | 2.43e-05   | 2.43e-05   | 2.43e-05   |   0.0 |  0.00
Modify  | 0.16867    | 0.16867    | 0.16867    |   0.0 |  0.36
Other   |            | 0.00972    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3329.00 ave        3329 max        3329 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      121380.0 ave      121380 max      121380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121380
Ave neighs/atom = 60.690000
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.740055437589, Press = -7.03623318085503
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -3124.6148   -3124.6148   -3207.2014   -3207.2014    319.61852    319.61852    44870.039    44870.039   -32.470996   -32.470996 
   12000   -3129.3884   -3129.3884   -3209.2666   -3209.2666    309.13659    309.13659    44808.153    44808.153   -46.451849   -46.451849 
Loop time of 43.8065 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.972 ns/day, 12.168 hours/ns, 22.828 timesteps/s
83.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.463     | 43.463     | 43.463     |   0.0 | 99.21
Neigh   | 0.13922    | 0.13922    | 0.13922    |   0.0 |  0.32
Comm    | 0.026501   | 0.026501   | 0.026501   |   0.0 |  0.06
Output  | 3.14e-05   | 3.14e-05   | 3.14e-05   |   0.0 |  0.00
Modify  | 0.16843    | 0.16843    | 0.16843    |   0.0 |  0.38
Other   |            | 0.009775   |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3312.00 ave        3312 max        3312 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      121104.0 ave      121104 max      121104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121104
Ave neighs/atom = 60.552000
Neighbor list builds = 24
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.37905413791, Press = -2.15833260550478
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -3129.3884   -3129.3884   -3209.2666   -3209.2666    309.13659    309.13659    44808.153    44808.153   -46.451849   -46.451849 
   13000   -3121.1801   -3121.1801   -3203.7446   -3203.7446    319.53302    319.53302    44980.678    44980.678   -119.39839   -119.39839 
Loop time of 45.016 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.919 ns/day, 12.504 hours/ns, 22.214 timesteps/s
80.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.717     | 44.717     | 44.717     |   0.0 | 99.33
Neigh   | 0.1395     | 0.1395     | 0.1395     |   0.0 |  0.31
Comm    | 0.023396   | 0.023396   | 0.023396   |   0.0 |  0.05
Output  | 3.13e-05   | 3.13e-05   | 3.13e-05   |   0.0 |  0.00
Modify  | 0.1267     | 0.1267     | 0.1267     |   0.0 |  0.28
Other   |            | 0.009823   |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3308.00 ave        3308 max        3308 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      121042.0 ave      121042 max      121042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121042
Ave neighs/atom = 60.521000
Neighbor list builds = 24
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.44553182979, Press = -3.61767490477751
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -3121.1801   -3121.1801   -3203.7446   -3203.7446    319.53302    319.53302    44980.678    44980.678   -119.39839   -119.39839 
   14000   -3127.8127   -3127.8127   -3207.0188   -3207.0188    306.53587    306.53587    45006.939    45006.939   -431.46089   -431.46089 
Loop time of 47.2551 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.828 ns/day, 13.126 hours/ns, 21.162 timesteps/s
77.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.996     | 46.996     | 46.996     |   0.0 | 99.45
Neigh   | 0.13658    | 0.13658    | 0.13658    |   0.0 |  0.29
Comm    | 0.023568   | 0.023568   | 0.023568   |   0.0 |  0.05
Output  | 2.54e-05   | 2.54e-05   | 2.54e-05   |   0.0 |  0.00
Modify  | 0.089111   | 0.089111   | 0.089111   |   0.0 |  0.19
Other   |            | 0.009604   |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3272.00 ave        3272 max        3272 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      121108.0 ave      121108 max      121108 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121108
Ave neighs/atom = 60.554000
Neighbor list builds = 24
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.536772660729, Press = -5.47584132942528
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -3127.8127   -3127.8127   -3207.0188   -3207.0188    306.53587    306.53587    45006.939    45006.939   -431.46089   -431.46089 
   15000   -3124.9588   -3124.9588   -3206.4757   -3206.4757    315.47877    315.47877    44919.667    44919.667   -216.71205   -216.71205 
Loop time of 46.768 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.847 ns/day, 12.991 hours/ns, 21.382 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    | 46.451     | 46.451     | 46.451     |   0.0 | 99.32
Neigh   | 0.15464    | 0.15464    | 0.15464    |   0.0 |  0.33
Comm    | 0.02356    | 0.02356    | 0.02356    |   0.0 |  0.05
Output  | 3.12e-05   | 3.12e-05   | 3.12e-05   |   0.0 |  0.00
Modify  | 0.1088     | 0.1088     | 0.1088     |   0.0 |  0.23
Other   |            | 0.02973    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3334.00 ave        3334 max        3334 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      121232.0 ave      121232 max      121232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121232
Ave neighs/atom = 60.616000
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.359223477683, Press = -9.95475896153335
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -3124.9588   -3124.9588   -3206.4757   -3206.4757    315.47877    315.47877    44919.667    44919.667   -216.71205   -216.71205 
   16000   -3120.4362   -3120.4362   -3203.9634   -3203.9634    323.25889    323.25889    44712.853    44712.853    550.58862    550.58862 
Loop time of 47.187 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.831 ns/day, 13.108 hours/ns, 21.192 timesteps/s
77.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.926     | 46.926     | 46.926     |   0.0 | 99.45
Neigh   | 0.11916    | 0.11916    | 0.11916    |   0.0 |  0.25
Comm    | 0.043697   | 0.043697   | 0.043697   |   0.0 |  0.09
Output  | 3.1e-05    | 3.1e-05    | 3.1e-05    |   0.0 |  0.00
Modify  | 0.088479   | 0.088479   | 0.088479   |   0.0 |  0.19
Other   |            | 0.00957    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3341.00 ave        3341 max        3341 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      121442.0 ave      121442 max      121442 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121442
Ave neighs/atom = 60.721000
Neighbor list builds = 24
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.3032492284, Press = -4.16648671188217
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -3120.4362   -3120.4362   -3203.9634   -3203.9634    323.25889    323.25889    44712.853    44712.853    550.58862    550.58862 
   17000   -3125.2127   -3125.2127   -3206.0551   -3206.0551    312.86859    312.86859    44856.728    44856.728    15.156289    15.156289 
Loop time of 45.9729 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.879 ns/day, 12.770 hours/ns, 21.752 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    | 45.689     | 45.689     | 45.689     |   0.0 | 99.38
Neigh   | 0.15672    | 0.15672    | 0.15672    |   0.0 |  0.34
Comm    | 0.023467   | 0.023467   | 0.023467   |   0.0 |  0.05
Output  | 2.46e-05   | 2.46e-05   | 2.46e-05   |   0.0 |  0.00
Modify  | 0.094543   | 0.094543   | 0.094543   |   0.0 |  0.21
Other   |            | 0.009564   |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3306.00 ave        3306 max        3306 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      121174.0 ave      121174 max      121174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121174
Ave neighs/atom = 60.587000
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.408178474582, Press = -1.10232845437954
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -3125.2127   -3125.2127   -3206.0551   -3206.0551    312.86859    312.86859    44856.728    44856.728    15.156289    15.156289 
   18000   -3128.7552   -3128.7552   -3208.3094   -3208.3094    307.88304    307.88304    44913.423    44913.423   -247.02923   -247.02923 
Loop time of 43.5618 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.983 ns/day, 12.101 hours/ns, 22.956 timesteps/s
83.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.283     | 43.283     | 43.283     |   0.0 | 99.36
Neigh   | 0.11684    | 0.11684    | 0.11684    |   0.0 |  0.27
Comm    | 0.023679   | 0.023679   | 0.023679   |   0.0 |  0.05
Output  | 2.46e-05   | 2.46e-05   | 2.46e-05   |   0.0 |  0.00
Modify  | 0.10856    | 0.10856    | 0.10856    |   0.0 |  0.25
Other   |            | 0.02966    |            |       |  0.07

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3314.00 ave        3314 max        3314 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      120940.0 ave      120940 max      120940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120940
Ave neighs/atom = 60.470000
Neighbor list builds = 24
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.177834523293, Press = -1.69239575161057
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -3128.7552   -3128.7552   -3208.3094   -3208.3094    307.88304    307.88304    44913.423    44913.423   -247.02923   -247.02923 
   19000   -3126.4203   -3126.4203   -3206.8108   -3206.8108    311.11952    311.11952    44946.715    44946.715   -217.80622   -217.80622 
Loop time of 43.6299 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.980 ns/day, 12.119 hours/ns, 22.920 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    | 43.38      | 43.38      | 43.38      |   0.0 | 99.43
Neigh   | 0.12853    | 0.12853    | 0.12853    |   0.0 |  0.29
Comm    | 0.023207   | 0.023207   | 0.023207   |   0.0 |  0.05
Output  | 3.16e-05   | 3.16e-05   | 3.16e-05   |   0.0 |  0.00
Modify  | 0.087998   | 0.087998   | 0.087998   |   0.0 |  0.20
Other   |            | 0.009683   |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3319.00 ave        3319 max        3319 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      120832.0 ave      120832 max      120832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120832
Ave neighs/atom = 60.416000
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.187989158051, Press = -4.87767952135914
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -3126.4203   -3126.4203   -3206.8108   -3206.8108    311.11952    311.11952    44946.715    44946.715   -217.80622   -217.80622 
   20000   -3125.2129   -3125.2129   -3206.1869   -3206.1869    313.37774    313.37774    44822.036    44822.036    29.791483    29.791483 
Loop time of 42.4219 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.037 ns/day, 11.784 hours/ns, 23.573 timesteps/s
85.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.166     | 42.166     | 42.166     |   0.0 | 99.40
Neigh   | 0.11236    | 0.11236    | 0.11236    |   0.0 |  0.26
Comm    | 0.023928   | 0.023928   | 0.023928   |   0.0 |  0.06
Output  | 3.07e-05   | 3.07e-05   | 3.07e-05   |   0.0 |  0.00
Modify  | 0.1096     | 0.1096     | 0.1096     |   0.0 |  0.26
Other   |            | 0.00968    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3325.00 ave        3325 max        3325 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      120882.0 ave      120882 max      120882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120882
Ave neighs/atom = 60.441000
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.112581358655, Press = -4.25059995571188
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -3125.2129   -3125.2129   -3206.1869   -3206.1869    313.37774    313.37774    44822.036    44822.036    29.791483    29.791483 
   21000   -3130.8056   -3130.8056   -3210.2305   -3210.2305    307.38276    307.38276    44357.871    44357.871    1057.8694    1057.8694 
Loop time of 45.0369 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.918 ns/day, 12.510 hours/ns, 22.204 timesteps/s
80.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.756     | 44.756     | 44.756     |   0.0 | 99.38
Neigh   | 0.13921    | 0.13921    | 0.13921    |   0.0 |  0.31
Comm    | 0.043746   | 0.043746   | 0.043746   |   0.0 |  0.10
Output  | 5.72e-05   | 5.72e-05   | 5.72e-05   |   0.0 |  0.00
Modify  | 0.088385   | 0.088385   | 0.088385   |   0.0 |  0.20
Other   |            | 0.009732   |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3327.00 ave        3327 max        3327 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      121584.0 ave      121584 max      121584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121584
Ave neighs/atom = 60.792000
Neighbor list builds = 24
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.076573375872, Press = -1.83698499026227
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -3130.8056   -3130.8056   -3210.2305   -3210.2305    307.38276    307.38276    44357.871    44357.871    1057.8694    1057.8694 
   22000   -3124.4529   -3124.4529   -3206.2763   -3206.2763    316.66487    316.66487    44744.131    44744.131    372.13837    372.13837 
Loop time of 43.0016 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.009 ns/day, 11.945 hours/ns, 23.255 timesteps/s
84.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.748     | 42.748     | 42.748     |   0.0 | 99.41
Neigh   | 0.13119    | 0.13119    | 0.13119    |   0.0 |  0.31
Comm    | 0.023772   | 0.023772   | 0.023772   |   0.0 |  0.06
Output  | 3.19e-05   | 3.19e-05   | 3.19e-05   |   0.0 |  0.00
Modify  | 0.089066   | 0.089066   | 0.089066   |   0.0 |  0.21
Other   |            | 0.009698   |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3306.00 ave        3306 max        3306 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      121138.0 ave      121138 max      121138 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121138
Ave neighs/atom = 60.569000
Neighbor list builds = 24
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.030976864862, Press = -0.382129991820121
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -3124.4529   -3124.4529   -3206.2763   -3206.2763    316.66487    316.66487    44744.131    44744.131    372.13837    372.13837 
   23000   -3128.3648   -3128.3648   -3208.5225   -3208.5225    310.21851    310.21851    44709.951    44709.951    263.16256    263.16256 
Loop time of 42.1886 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.048 ns/day, 11.719 hours/ns, 23.703 timesteps/s
86.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.884     | 41.884     | 41.884     |   0.0 | 99.28
Neigh   | 0.16161    | 0.16161    | 0.16161    |   0.0 |  0.38
Comm    | 0.02353    | 0.02353    | 0.02353    |   0.0 |  0.06
Output  | 3.05e-05   | 3.05e-05   | 3.05e-05   |   0.0 |  0.00
Modify  | 0.10926    | 0.10926    | 0.10926    |   0.0 |  0.26
Other   |            | 0.009783   |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3315.00 ave        3315 max        3315 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      121290.0 ave      121290 max      121290 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121290
Ave neighs/atom = 60.645000
Neighbor list builds = 24
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.046246056581, Press = -0.625135689194466
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -3128.3648   -3128.3648   -3208.5225   -3208.5225    310.21851    310.21851    44709.951    44709.951    263.16256    263.16256 
   24000   -3122.0083   -3122.0083   -3205.0662   -3205.0662    321.44302    321.44302     44924.85     44924.85   -17.242526   -17.242526 
Loop time of 41.2386 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.095 ns/day, 11.455 hours/ns, 24.249 timesteps/s
88.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.964     | 40.964     | 40.964     |   0.0 | 99.33
Neigh   | 0.13195    | 0.13195    | 0.13195    |   0.0 |  0.32
Comm    | 0.043492   | 0.043492   | 0.043492   |   0.0 |  0.11
Output  | 3.16e-05   | 3.16e-05   | 3.16e-05   |   0.0 |  0.00
Modify  | 0.089097   | 0.089097   | 0.089097   |   0.0 |  0.22
Other   |            | 0.009677   |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3270.00 ave        3270 max        3270 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      121218.0 ave      121218 max      121218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121218
Ave neighs/atom = 60.609000
Neighbor list builds = 24
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.144685811059, Press = -0.78296922019029
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -3122.0083   -3122.0083   -3205.0662   -3205.0662    321.44302    321.44302     44924.85     44924.85   -17.242526   -17.242526 
   25000   -3126.4345   -3126.4345   -3206.0943   -3206.0943    308.29149    308.29149    44977.926    44977.926   -318.44088   -318.44088 
Loop time of 40.7997 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.118 ns/day, 11.333 hours/ns, 24.510 timesteps/s
89.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.545     | 40.545     | 40.545     |   0.0 | 99.37
Neigh   | 0.11358    | 0.11358    | 0.11358    |   0.0 |  0.28
Comm    | 0.023215   | 0.023215   | 0.023215   |   0.0 |  0.06
Output  | 3.09e-05   | 3.09e-05   | 3.09e-05   |   0.0 |  0.00
Modify  | 0.10849    | 0.10849    | 0.10849    |   0.0 |  0.27
Other   |            | 0.009758   |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3325.00 ave        3325 max        3325 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      120928.0 ave      120928 max      120928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120928
Ave neighs/atom = 60.464000
Neighbor list builds = 23
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
44843.76038823

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0