# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# 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 5.58500038087368*${_u_distance}
variable latticeconst_converted equal 5.58500038087368*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  5.58500038087368
Lattice spacing in x,y,z = 5.585 5.585 5.585
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (55.85 55.85 55.85)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.00022006 secs

variable mass_converted equal 85.4678*${_u_mass}
variable mass_converted equal 85.4678*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_NicholAckland_2016v2_Rb__MO_874930365376_000
pair_coeff    * * Rb
mass          1 ${mass_converted}
mass          1 85.4678

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 174208.612265895    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 174208.612265895/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 174208.612265895/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 174208.612265895/(1*1*${_u_distance})
variable      V0_metal equal 174208.612265895/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 174208.612265895*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 174208.612265895 Angstroms^3

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

variable temp_converted equal 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 293.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 9.2605
  ghost atom cutoff = 9.2605
  binsize = 4.63025, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9.2605
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -1604.2521   -1604.2521   -1679.9995   -1679.9995       293.15       293.15    174208.61    174208.61    464.42594    464.42594 
    1000   -1508.8526   -1508.8526   -1584.9564   -1584.9564    294.52954    294.52954    181631.46    181631.46    222.53471    222.53471 
Loop time of 4.13199 on 1 procs for 1000 steps with 2000 atoms

Performance: 20.910 ns/day, 1.148 hours/ns, 242.014 timesteps/s
44.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.8051     | 3.8051     | 3.8051     |   0.0 | 92.09
Neigh   | 0.044257   | 0.044257   | 0.044257   |   0.0 |  1.07
Comm    | 0.018378   | 0.018378   | 0.018378   |   0.0 |  0.44
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.25494    | 0.25494    | 0.25494    |   0.0 |  6.17
Other   |            | 0.009282   |            |       |  0.22

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2890 ave 2890 max 2890 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:  73112 ave 73112 max 73112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 73112
Ave neighs/atom = 36.556
Neighbor list builds = 8
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) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -1508.8526   -1508.8526   -1584.9564   -1584.9564    294.52954    294.52954    181631.46    181631.46    222.53471    222.53471 
    2000   -1528.1474   -1528.1474   -1601.3635   -1601.3635    283.35413    283.35413    181893.42    181893.42   -21.709647   -21.709647 
Loop time of 4.57545 on 1 procs for 1000 steps with 2000 atoms

Performance: 18.883 ns/day, 1.271 hours/ns, 218.558 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.2811     | 4.2811     | 4.2811     |   0.0 | 93.57
Neigh   | 0.065822   | 0.065822   | 0.065822   |   0.0 |  1.44
Comm    | 0.018523   | 0.018523   | 0.018523   |   0.0 |  0.40
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.20043    | 0.20043    | 0.20043    |   0.0 |  4.38
Other   |            | 0.009503   |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2880 ave 2880 max 2880 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:  72348 ave 72348 max 72348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 72348
Ave neighs/atom = 36.174
Neighbor list builds = 8
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) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -1528.1474   -1528.1474   -1601.3635   -1601.3635    283.35413    283.35413    181893.42    181893.42   -21.709647   -21.709647 
    3000   -1522.7004   -1522.7004   -1597.3506   -1597.3506    288.90431    288.90431     182322.8     182322.8     -45.3222     -45.3222 
Loop time of 4.26483 on 1 procs for 1000 steps with 2000 atoms

Performance: 20.259 ns/day, 1.185 hours/ns, 234.476 timesteps/s
44.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.9639     | 3.9639     | 3.9639     |   0.0 | 92.94
Neigh   | 0.040409   | 0.040409   | 0.040409   |   0.0 |  0.95
Comm    | 0.028374   | 0.028374   | 0.028374   |   0.0 |  0.67
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.20257    | 0.20257    | 0.20257    |   0.0 |  4.75
Other   |            | 0.02954    |            |       |  0.69

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2897 ave 2897 max 2897 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:  71728 ave 71728 max 71728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 71728
Ave neighs/atom = 35.864
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -1522.7004   -1522.7004   -1597.3506   -1597.3506    288.90431    288.90431     182322.8     182322.8     -45.3222     -45.3222 
    4000   -1524.8593   -1524.8593   -1600.0972   -1600.0972    291.17862    291.17862    181593.89    181593.89    73.782314    73.782314 
Loop time of 4.26039 on 1 procs for 1000 steps with 2000 atoms

Performance: 20.280 ns/day, 1.183 hours/ns, 234.721 timesteps/s
44.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.9214     | 3.9214     | 3.9214     |   0.0 | 92.04
Neigh   | 0.051764   | 0.051764   | 0.051764   |   0.0 |  1.22
Comm    | 0.058314   | 0.058314   | 0.058314   |   0.0 |  1.37
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.21939    | 0.21939    | 0.21939    |   0.0 |  5.15
Other   |            | 0.009439   |            |       |  0.22

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2892 ave 2892 max 2892 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:  71430 ave 71430 max 71430 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 71430
Ave neighs/atom = 35.715
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -1524.8593   -1524.8593   -1600.0972   -1600.0972    291.17862    291.17862    181593.89    181593.89    73.782314    73.782314 
    5000   -1521.0427   -1521.0427   -1597.6548   -1597.6548     296.4967     296.4967    182084.98    182084.98     28.82141     28.82141 
Loop time of 4.25038 on 1 procs for 1000 steps with 2000 atoms

Performance: 20.328 ns/day, 1.181 hours/ns, 235.273 timesteps/s
44.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.9203     | 3.9203     | 3.9203     |   0.0 | 92.23
Neigh   | 0.061943   | 0.061943   | 0.061943   |   0.0 |  1.46
Comm    | 0.038504   | 0.038504   | 0.038504   |   0.0 |  0.91
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.21992    | 0.21992    | 0.21992    |   0.0 |  5.17
Other   |            | 0.009699   |            |       |  0.23

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2901 ave 2901 max 2901 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:  71982 ave 71982 max 71982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 71982
Ave neighs/atom = 35.991
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 294.675556215663, Press = 36.8092680225904
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -1521.0427   -1521.0427   -1597.6548   -1597.6548     296.4967     296.4967    182084.98    182084.98     28.82141     28.82141 
    6000   -1523.3749   -1523.3749   -1597.9538   -1597.9538    288.62793    288.62793    182346.93    182346.93   -28.138289   -28.138289 
Loop time of 4.4376 on 1 procs for 1000 steps with 2000 atoms

Performance: 19.470 ns/day, 1.233 hours/ns, 225.347 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.1843     | 4.1843     | 4.1843     |   0.0 | 94.29
Neigh   | 0.052659   | 0.052659   | 0.052659   |   0.0 |  1.19
Comm    | 0.03844    | 0.03844    | 0.03844    |   0.0 |  0.87
Output  | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 |   0.0 |  0.00
Modify  | 0.1527     | 0.1527     | 0.1527     |   0.0 |  3.44
Other   |            | 0.009468   |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2890 ave 2890 max 2890 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:  72096 ave 72096 max 72096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 72096
Ave neighs/atom = 36.048
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.693465204993, Press = 5.00179861355934
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -1523.3749   -1523.3749   -1597.9538   -1597.9538    288.62793    288.62793    182346.93    182346.93   -28.138289   -28.138289 
    7000   -1523.7063   -1523.7063   -1600.0019   -1600.0019    295.27182    295.27182    182514.21    182514.21   -62.984451   -62.984451 
Loop time of 4.01746 on 1 procs for 1000 steps with 2000 atoms

Performance: 21.506 ns/day, 1.116 hours/ns, 248.913 timesteps/s
47.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.793      | 3.793      | 3.793      |   0.0 | 94.41
Neigh   | 0.022735   | 0.022735   | 0.022735   |   0.0 |  0.57
Comm    | 0.058418   | 0.058418   | 0.058418   |   0.0 |  1.45
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.13385    | 0.13385    | 0.13385    |   0.0 |  3.33
Other   |            | 0.009396   |            |       |  0.23

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2889 ave 2889 max 2889 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:  71464 ave 71464 max 71464 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 71464
Ave neighs/atom = 35.732
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.72362691107, Press = -2.45325219452539
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -1523.7063   -1523.7063   -1600.0019   -1600.0019    295.27182    295.27182    182514.21    182514.21   -62.984451   -62.984451 
    8000   -1526.3726   -1526.3726   -1600.7124   -1600.7124    287.70274    287.70274    181697.72    181697.72    70.188699    70.188699 
Loop time of 4.14043 on 1 procs for 1000 steps with 2000 atoms

Performance: 20.867 ns/day, 1.150 hours/ns, 241.521 timesteps/s
46.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.9286     | 3.9286     | 3.9286     |   0.0 | 94.88
Neigh   | 0.021178   | 0.021178   | 0.021178   |   0.0 |  0.51
Comm    | 0.018335   | 0.018335   | 0.018335   |   0.0 |  0.44
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.14279    | 0.14279    | 0.14279    |   0.0 |  3.45
Other   |            | 0.0295     |            |       |  0.71

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2893 ave 2893 max 2893 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:  71996 ave 71996 max 71996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 71996
Ave neighs/atom = 35.998
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.889026396605, Press = -0.569272529741157
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -1526.3726   -1526.3726   -1600.7124   -1600.7124    287.70274    287.70274    181697.72    181697.72    70.188699    70.188699 
    9000   -1518.2503   -1518.2503   -1596.2634   -1596.2634    301.91896    301.91896     181977.3     181977.3     79.64009     79.64009 
Loop time of 4.35537 on 1 procs for 1000 steps with 2000 atoms

Performance: 19.838 ns/day, 1.210 hours/ns, 229.601 timesteps/s
44.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.0594     | 4.0594     | 4.0594     |   0.0 | 93.20
Neigh   | 0.022906   | 0.022906   | 0.022906   |   0.0 |  0.53
Comm    | 0.038729   | 0.038729   | 0.038729   |   0.0 |  0.89
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.22459    | 0.22459    | 0.22459    |   0.0 |  5.16
Other   |            | 0.009698   |            |       |  0.22

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2859 ave 2859 max 2859 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:  72200 ave 72200 max 72200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 72200
Ave neighs/atom = 36.1
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.582266778648, Press = 0.902543144896207
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -1518.2503   -1518.2503   -1596.2634   -1596.2634    301.91896    301.91896     181977.3     181977.3     79.64009     79.64009 
   10000    -1524.934    -1524.934   -1601.0955   -1601.0955    294.75263    294.75263    181866.84    181866.84    18.301565    18.301565 
Loop time of 4.53486 on 1 procs for 1000 steps with 2000 atoms

Performance: 19.052 ns/day, 1.260 hours/ns, 220.514 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.172      | 4.172      | 4.172      |   0.0 | 92.00
Neigh   | 0.062312   | 0.062312   | 0.062312   |   0.0 |  1.37
Comm    | 0.01845    | 0.01845    | 0.01845    |   0.0 |  0.41
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.25262    | 0.25262    | 0.25262    |   0.0 |  5.57
Other   |            | 0.0294     |            |       |  0.65

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2899 ave 2899 max 2899 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:  72392 ave 72392 max 72392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 72392
Ave neighs/atom = 36.196
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.420039575294, Press = 1.97697772623134
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -1524.934    -1524.934   -1601.0955   -1601.0955    294.75263    294.75263    181866.84    181866.84    18.301565    18.301565 
   11000   -1519.1692   -1519.1692   -1594.3329   -1594.3329    290.89146    290.89146    183003.71    183003.71   -101.76009   -101.76009 
Loop time of 4.15355 on 1 procs for 1000 steps with 2000 atoms

Performance: 20.801 ns/day, 1.154 hours/ns, 240.758 timesteps/s
46.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.8        | 3.8        | 3.8        |   0.0 | 91.49
Neigh   | 0.10276    | 0.10276    | 0.10276    |   0.0 |  2.47
Comm    | 0.038453   | 0.038453   | 0.038453   |   0.0 |  0.93
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.18276    | 0.18276    | 0.18276    |   0.0 |  4.40
Other   |            | 0.02958    |            |       |  0.71

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2878 ave 2878 max 2878 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:  72124 ave 72124 max 72124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 72124
Ave neighs/atom = 36.062
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.373313859098, Press = 0.796243524980675
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -1519.1692   -1519.1692   -1594.3329   -1594.3329    290.89146    290.89146    183003.71    183003.71   -101.76009   -101.76009 
   12000   -1526.8845   -1526.8845   -1601.7663   -1601.7663    289.80024    289.80024    182686.24    182686.24   -110.53751   -110.53751 
Loop time of 4.0803 on 1 procs for 1000 steps with 2000 atoms

Performance: 21.175 ns/day, 1.133 hours/ns, 245.080 timesteps/s
47.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.8534     | 3.8534     | 3.8534     |   0.0 | 94.44
Neigh   | 0.022091   | 0.022091   | 0.022091   |   0.0 |  0.54
Comm    | 0.051938   | 0.051938   | 0.051938   |   0.0 |  1.27
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.14331    | 0.14331    | 0.14331    |   0.0 |  3.51
Other   |            | 0.009489   |            |       |  0.23

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2881 ave 2881 max 2881 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:  71638 ave 71638 max 71638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 71638
Ave neighs/atom = 35.819
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.574648005131, Press = -0.489646366289389
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -1526.8845   -1526.8845   -1601.7663   -1601.7663    289.80024    289.80024    182686.24    182686.24   -110.53751   -110.53751 
   13000   -1518.6662   -1518.6662   -1596.7325   -1596.7325    302.12474    302.12474    181936.46    181936.46    46.775916    46.775916 
Loop time of 3.84475 on 1 procs for 1000 steps with 2000 atoms

Performance: 22.472 ns/day, 1.068 hours/ns, 260.095 timesteps/s
49.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.6215     | 3.6215     | 3.6215     |   0.0 | 94.19
Neigh   | 0.021922   | 0.021922   | 0.021922   |   0.0 |  0.57
Comm    | 0.018241   | 0.018241   | 0.018241   |   0.0 |  0.47
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.17355    | 0.17355    | 0.17355    |   0.0 |  4.51
Other   |            | 0.009543   |            |       |  0.25

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2871 ave 2871 max 2871 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:  71946 ave 71946 max 71946 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 71946
Ave neighs/atom = 35.973
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.617206305086, Press = -0.971428184660757
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -1518.6662   -1518.6662   -1596.7325   -1596.7325    302.12474    302.12474    181936.46    181936.46    46.775916    46.775916 
   14000   -1520.8151   -1520.8151   -1597.0605   -1597.0605    295.07754    295.07754    181425.77    181425.77    130.49309    130.49309 
Loop time of 3.74723 on 1 procs for 1000 steps with 2000 atoms

Performance: 23.057 ns/day, 1.041 hours/ns, 266.864 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.3324     | 3.3324     | 3.3324     |   0.0 | 88.93
Neigh   | 0.080656   | 0.080656   | 0.080656   |   0.0 |  2.15
Comm    | 0.05218    | 0.05218    | 0.05218    |   0.0 |  1.39
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.21275    | 0.21275    | 0.21275    |   0.0 |  5.68
Other   |            | 0.06924    |            |       |  1.85

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2878 ave 2878 max 2878 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:  72092 ave 72092 max 72092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 72092
Ave neighs/atom = 36.046
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.603365917227, Press = 0.570076244581217
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -1520.8151   -1520.8151   -1597.0605   -1597.0605    295.07754    295.07754    181425.77    181425.77    130.49309    130.49309 
   15000   -1523.9859   -1523.9859   -1599.7243   -1599.7243    293.11533    293.11533    182145.69    182145.69    17.788571    17.788571 
Loop time of 3.85245 on 1 procs for 1000 steps with 2000 atoms

Performance: 22.427 ns/day, 1.070 hours/ns, 259.575 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.5232     | 3.5232     | 3.5232     |   0.0 | 91.45
Neigh   | 0.062504   | 0.062504   | 0.062504   |   0.0 |  1.62
Comm    | 0.018516   | 0.018516   | 0.018516   |   0.0 |  0.48
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.21865    | 0.21865    | 0.21865    |   0.0 |  5.68
Other   |            | 0.02954    |            |       |  0.77

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2903 ave 2903 max 2903 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:  71904 ave 71904 max 71904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 71904
Ave neighs/atom = 35.952
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.540434335227, Press = 0.368525835250546
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -1523.9859   -1523.9859   -1599.7243   -1599.7243    293.11533    293.11533    182145.69    182145.69    17.788571    17.788571 
   16000    -1521.152    -1521.152   -1598.9108   -1598.9108    300.93462    300.93462    182201.69    182201.69    24.389339    24.389339 
Loop time of 3.80393 on 1 procs for 1000 steps with 2000 atoms

Performance: 22.713 ns/day, 1.057 hours/ns, 262.886 timesteps/s
50.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.5508     | 3.5508     | 3.5508     |   0.0 | 93.34
Neigh   | 0.041974   | 0.041974   | 0.041974   |   0.0 |  1.10
Comm    | 0.018254   | 0.018254   | 0.018254   |   0.0 |  0.48
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.1836     | 0.1836     | 0.1836     |   0.0 |  4.83
Other   |            | 0.00932    |            |       |  0.25

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2909 ave 2909 max 2909 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:  71974 ave 71974 max 71974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 71974
Ave neighs/atom = 35.987
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.444514436617, Press = -0.042987501084376
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -1521.152    -1521.152   -1598.9108   -1598.9108    300.93462    300.93462    182201.69    182201.69    24.389339    24.389339 
   17000   -1521.9092   -1521.9092   -1598.4317   -1598.4317    296.14972    296.14972    181957.67    181957.67    48.126369    48.126369 
Loop time of 3.68865 on 1 procs for 1000 steps with 2000 atoms

Performance: 23.423 ns/day, 1.025 hours/ns, 271.102 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.3819     | 3.3819     | 3.3819     |   0.0 | 91.68
Neigh   | 0.059931   | 0.059931   | 0.059931   |   0.0 |  1.62
Comm    | 0.037774   | 0.037774   | 0.037774   |   0.0 |  1.02
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.18478    | 0.18478    | 0.18478    |   0.0 |  5.01
Other   |            | 0.02423    |            |       |  0.66

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2887 ave 2887 max 2887 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:  71390 ave 71390 max 71390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 71390
Ave neighs/atom = 35.695
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.452591791095, Press = -0.497412998968549
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -1521.9092   -1521.9092   -1598.4317   -1598.4317    296.14972    296.14972    181957.67    181957.67    48.126369    48.126369 
   18000   -1523.9674   -1523.9674   -1597.3011   -1597.3011    283.80899    283.80899    181203.67    181203.67    144.72905    144.72905 
Loop time of 3.77641 on 1 procs for 1000 steps with 2000 atoms

Performance: 22.879 ns/day, 1.049 hours/ns, 264.802 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.4319     | 3.4319     | 3.4319     |   0.0 | 90.88
Neigh   | 0.082535   | 0.082535   | 0.082535   |   0.0 |  2.19
Comm    | 0.018305   | 0.018305   | 0.018305   |   0.0 |  0.48
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.23426    | 0.23426    | 0.23426    |   0.0 |  6.20
Other   |            | 0.009419   |            |       |  0.25

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2906 ave 2906 max 2906 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:  72720 ave 72720 max 72720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 72720
Ave neighs/atom = 36.36
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.38551190806, Press = 0.32045691482189
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -1523.9674   -1523.9674   -1597.3011   -1597.3011    283.80899    283.80899    181203.67    181203.67    144.72905    144.72905 
   19000   -1523.1317   -1523.1317   -1598.6213   -1598.6213    292.15267    292.15267    181850.95    181850.95     53.76309     53.76309 
Loop time of 3.72684 on 1 procs for 1000 steps with 2000 atoms

Performance: 23.183 ns/day, 1.035 hours/ns, 268.324 timesteps/s
50.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.4001     | 3.4001     | 3.4001     |   0.0 | 91.23
Neigh   | 0.02382    | 0.02382    | 0.02382    |   0.0 |  0.64
Comm    | 0.088162   | 0.088162   | 0.088162   |   0.0 |  2.37
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.18568    | 0.18568    | 0.18568    |   0.0 |  4.98
Other   |            | 0.02908    |            |       |  0.78

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2867 ave 2867 max 2867 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:  72592 ave 72592 max 72592 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 72592
Ave neighs/atom = 36.296
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.455605362789, Press = 0.9719613435553
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -1523.1317   -1523.1317   -1598.6213   -1598.6213    292.15267    292.15267    181850.95    181850.95     53.76309     53.76309 
   20000   -1520.5545   -1520.5545    -1598.277    -1598.277    300.79413    300.79413    182628.91    182628.91   -48.960749   -48.960749 
Loop time of 3.75542 on 1 procs for 1000 steps with 2000 atoms

Performance: 23.007 ns/day, 1.043 hours/ns, 266.282 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.4989     | 3.4989     | 3.4989     |   0.0 | 93.17
Neigh   | 0.065294   | 0.065294   | 0.065294   |   0.0 |  1.74
Comm    | 0.017988   | 0.017988   | 0.017988   |   0.0 |  0.48
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.16399    | 0.16399    | 0.16399    |   0.0 |  4.37
Other   |            | 0.009208   |            |       |  0.25

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2894 ave 2894 max 2894 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:  71850 ave 71850 max 71850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 71850
Ave neighs/atom = 35.925
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.403778176601, Press = 0.35165614698693
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -1520.5545   -1520.5545    -1598.277    -1598.277    300.79413    300.79413    182628.91    182628.91   -48.960749   -48.960749 
   21000   -1520.6939   -1520.6939   -1598.2189   -1598.2189    300.02991    300.02991    182395.95    182395.95   -27.698913   -27.698913 
Loop time of 3.78261 on 1 procs for 1000 steps with 2000 atoms

Performance: 22.841 ns/day, 1.051 hours/ns, 264.368 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.5001     | 3.5001     | 3.5001     |   0.0 | 92.53
Neigh   | 0.042174   | 0.042174   | 0.042174   |   0.0 |  1.11
Comm    | 0.038184   | 0.038184   | 0.038184   |   0.0 |  1.01
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.19284    | 0.19284    | 0.19284    |   0.0 |  5.10
Other   |            | 0.009228   |            |       |  0.24

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2867 ave 2867 max 2867 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:  71890 ave 71890 max 71890 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 71890
Ave neighs/atom = 35.945
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
182263.434740577

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0