# 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 4.080000087618828*${_u_distance}
variable latticeconst_converted equal 4.080000087618828*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.08000008761883
Lattice spacing in x,y,z = 4.0800001 4.0800001 4.0800001
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 (40.800001 40.800001 40.800001)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.800001 40.800001 40.800001)
  create_atoms CPU = 0.003 seconds

variable mass_converted equal 196.96655*${_u_mass}
variable mass_converted equal 196.96655*1

kim_interactions Au

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

kim interactions Au
#=== BEGIN kim interactions ==================================
variable kim_update equal 0
variable kim_periodic equal 1
pair_style adp
pair_coeff * * /tmp/kim-shared-library-parameter-file-directory-XXXXXXpGQ0bE/AuRh.adp.txt Au
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 196.96655

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 67917.3163756143    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67917.3163756143/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67917.3163756143/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67917.3163756143/(1*1*${_u_distance})
variable      V0_metal equal 67917.3163756143/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67917.3163756143*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67917.3163756143 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

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6

@Article{tadmor:elliott:2011,
 author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
 title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
 journal = {{JOM}},
 year =    2011,
 volume =  63,
 number =  17,
 pages =   {17},
 doi =     {10.1007/s11837-011-0102-6}
}

- OpenKIM potential: https://openkim.org/cite/SM_066295357485_000#item-citation

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 9.3498742
  ghost atom cutoff = 9.3498742
  binsize = 4.6749371, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -15078.129   -15078.129       -15240       -15240       313.15       313.15    67917.316    67917.316    2545.6665    2545.6665 
    1000   -14899.862   -14899.862   -15065.241   -15065.241    319.93671    319.93671    69047.692    69047.692    -1364.821    -1364.821 
Loop time of 121.245 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.713 ns/day, 33.679 hours/ns, 8.248 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.26     | 120.26     | 120.26     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19782    | 0.19782    | 0.19782    |   0.0 |  0.16
Output  | 0.00022619 | 0.00022619 | 0.00022619 |   0.0 |  0.00
Modify  | 0.68117    | 0.68117    | 0.68117    |   0.0 |  0.56
Other   |            | 0.1014     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        400000.0 ave      400000 max      400000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 400000
Ave neighs/atom = 100.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -14899.862   -14899.862   -15065.241   -15065.241    319.93671    319.93671    69047.692    69047.692    -1364.821    -1364.821 
    2000   -14918.498   -14918.498   -15081.969   -15081.969    316.24413    316.24413    68896.845    68896.845   -41.380729   -41.380729 
Loop time of 123.663 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.699 ns/day, 34.351 hours/ns, 8.086 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.68     | 122.68     | 122.68     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19922    | 0.19922    | 0.19922    |   0.0 |  0.16
Output  | 0.0002712  | 0.0002712  | 0.0002712  |   0.0 |  0.00
Modify  | 0.68289    | 0.68289    | 0.68289    |   0.0 |  0.55
Other   |            | 0.1037     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        395629.0 ave      395629 max      395629 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 395629
Ave neighs/atom = 98.907250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -14918.498   -14918.498   -15081.969   -15081.969    316.24413    316.24413    68896.845    68896.845   -41.380729   -41.380729 
    3000   -14913.695   -14913.695   -15077.113   -15077.113    316.14225    316.14225    68985.236    68985.236   -1557.7083   -1557.7083 
Loop time of 144.622 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.597 ns/day, 40.173 hours/ns, 6.915 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 143.56     | 143.56     | 143.56     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21492    | 0.21492    | 0.21492    |   0.0 |  0.15
Output  | 0.00021566 | 0.00021566 | 0.00021566 |   0.0 |  0.00
Modify  | 0.74151    | 0.74151    | 0.74151    |   0.0 |  0.51
Other   |            | 0.1042     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396649.0 ave      396649 max      396649 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396649
Ave neighs/atom = 99.162250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -14913.695   -14913.695   -15077.113   -15077.113    316.14225    316.14225    68985.236    68985.236   -1557.7083   -1557.7083 
    4000   -14917.794   -14917.794   -15076.527   -15076.527     307.0812     307.0812    68919.981    68919.981    152.69275    152.69275 
Loop time of 125.443 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.689 ns/day, 34.845 hours/ns, 7.972 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 124.43     | 124.43     | 124.43     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2029     | 0.2029     | 0.2029     |   0.0 |  0.16
Output  | 0.00021664 | 0.00021664 | 0.00021664 |   0.0 |  0.00
Modify  | 0.7004     | 0.7004     | 0.7004     |   0.0 |  0.56
Other   |            | 0.1054     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396164.0 ave      396164 max      396164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396164
Ave neighs/atom = 99.041000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -14917.794   -14917.794   -15076.527   -15076.527     307.0812     307.0812    68919.981    68919.981    152.69275    152.69275 
    5000   -14910.108   -14910.108   -15073.716   -15073.716    316.51166    316.51166    68884.532    68884.532     1529.948     1529.948 
Loop time of 126.901 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.681 ns/day, 35.250 hours/ns, 7.880 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 125.92     | 125.92     | 125.92     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19919    | 0.19919    | 0.19919    |   0.0 |  0.16
Output  | 0.00018272 | 0.00018272 | 0.00018272 |   0.0 |  0.00
Modify  | 0.68321    | 0.68321    | 0.68321    |   0.0 |  0.54
Other   |            | 0.1029     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396464.0 ave      396464 max      396464 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396464
Ave neighs/atom = 99.116000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 317.074423606238, Press = 35.6585097303958
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -14910.108   -14910.108   -15073.716   -15073.716    316.51166    316.51166    68884.532    68884.532     1529.948     1529.948 
    6000   -14916.567   -14916.567   -15076.883   -15076.883    310.14144    310.14144    68988.878    68988.878   -1715.3151   -1715.3151 
Loop time of 113.142 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.764 ns/day, 31.428 hours/ns, 8.838 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 112.19     | 112.19     | 112.19     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18909    | 0.18909    | 0.18909    |   0.0 |  0.17
Output  | 0.00017858 | 0.00017858 | 0.00017858 |   0.0 |  0.00
Modify  | 0.66257    | 0.66257    | 0.66257    |   0.0 |  0.59
Other   |            | 0.1008     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396506.0 ave      396506 max      396506 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396506
Ave neighs/atom = 99.126500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.906915041357, Press = -49.6008168428206
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -14916.567   -14916.567   -15076.883   -15076.883    310.14144    310.14144    68988.878    68988.878   -1715.3151   -1715.3151 
    7000   -14912.367   -14912.367    -15075.78    -15075.78    316.13331    316.13331    68901.466    68901.466    771.96953    771.96953 
Loop time of 137.623 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.628 ns/day, 38.229 hours/ns, 7.266 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 136.65     | 136.65     | 136.65     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20048    | 0.20048    | 0.20048    |   0.0 |  0.15
Output  | 0.00018093 | 0.00018093 | 0.00018093 |   0.0 |  0.00
Modify  | 0.6722     | 0.6722     | 0.6722     |   0.0 |  0.49
Other   |            | 0.09556    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396133.0 ave      396133 max      396133 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396133
Ave neighs/atom = 99.033250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.340366147226, Press = -1.48928623050502
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -14912.367   -14912.367    -15075.78    -15075.78    316.13331    316.13331    68901.466    68901.466    771.96953    771.96953 
    8000   -14919.828   -14919.828   -15080.794   -15080.794    311.40002    311.40002    68906.287    68906.287    -127.5876    -127.5876 
Loop time of 139.393 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.620 ns/day, 38.720 hours/ns, 7.174 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.42     | 138.42     | 138.42     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20237    | 0.20237    | 0.20237    |   0.0 |  0.15
Output  | 0.00018037 | 0.00018037 | 0.00018037 |   0.0 |  0.00
Modify  | 0.67467    | 0.67467    | 0.67467    |   0.0 |  0.48
Other   |            | 0.09388    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396617.0 ave      396617 max      396617 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396617
Ave neighs/atom = 99.154250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.293828285359, Press = -13.2092075214049
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -14919.828   -14919.828   -15080.794   -15080.794    311.40002    311.40002    68906.287    68906.287    -127.5876    -127.5876 
    9000    -14914.77    -14914.77   -15077.073   -15077.073    313.98681    313.98681    68913.379    68913.379     271.6054     271.6054 
Loop time of 140.235 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.616 ns/day, 38.954 hours/ns, 7.131 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 139.27     | 139.27     | 139.27     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20013    | 0.20013    | 0.20013    |   0.0 |  0.14
Output  | 0.00018126 | 0.00018126 | 0.00018126 |   0.0 |  0.00
Modify  | 0.67378    | 0.67378    | 0.67378    |   0.0 |  0.48
Other   |            | 0.09465    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396617.0 ave      396617 max      396617 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396617
Ave neighs/atom = 99.154250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.015949065003, Press = -10.057619129717
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -14914.77    -14914.77   -15077.073   -15077.073    313.98681    313.98681    68913.379    68913.379     271.6054     271.6054 
   10000   -14915.713   -14915.713   -15078.913   -15078.913    315.72174    315.72174    68880.236    68880.236    822.39926    822.39926 
Loop time of 158.154 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.546 ns/day, 43.932 hours/ns, 6.323 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 157.07     | 157.07     | 157.07     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21929    | 0.21929    | 0.21929    |   0.0 |  0.14
Output  | 0.00019217 | 0.00019217 | 0.00019217 |   0.0 |  0.00
Modify  | 0.76536    | 0.76536    | 0.76536    |   0.0 |  0.48
Other   |            | 0.1002     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396503.0 ave      396503 max      396503 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396503
Ave neighs/atom = 99.125750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.049504324499, Press = -9.32818095342728
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -14915.713   -14915.713   -15078.913   -15078.913    315.72174    315.72174    68880.236    68880.236    822.39926    822.39926 
   11000   -14914.453   -14914.453   -15079.437   -15079.437    319.17254    319.17254     68980.61     68980.61   -1802.8712   -1802.8712 
Loop time of 143.594 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.602 ns/day, 39.887 hours/ns, 6.964 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 142.62     | 142.62     | 142.62     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20548    | 0.20548    | 0.20548    |   0.0 |  0.14
Output  | 0.00018819 | 0.00018819 | 0.00018819 |   0.0 |  0.00
Modify  | 0.67633    | 0.67633    | 0.67633    |   0.0 |  0.47
Other   |            | 0.09572    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396516.0 ave      396516 max      396516 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396516
Ave neighs/atom = 99.129000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.051642632483, Press = -10.5791431104762
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -14914.453   -14914.453   -15079.437   -15079.437    319.17254    319.17254     68980.61     68980.61   -1802.8712   -1802.8712 
   12000   -14920.881   -14920.881   -15078.746   -15078.746    305.40015    305.40015    68896.754    68896.754    348.97585    348.97585 
Loop time of 175.845 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.491 ns/day, 48.846 hours/ns, 5.687 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 174.77     | 174.77     | 174.77     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21954    | 0.21954    | 0.21954    |   0.0 |  0.12
Output  | 0.00027727 | 0.00027727 | 0.00027727 |   0.0 |  0.00
Modify  | 0.75729    | 0.75729    | 0.75729    |   0.0 |  0.43
Other   |            | 0.101      |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396254.0 ave      396254 max      396254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396254
Ave neighs/atom = 99.063500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.159110839899, Press = -4.94793078290726
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -14920.881   -14920.881   -15078.746   -15078.746    305.40015    305.40015    68896.754    68896.754    348.97585    348.97585 
   13000   -14911.304   -14911.304   -15078.884   -15078.884     324.1941     324.1941    68970.885    68970.885   -1443.4966   -1443.4966 
Loop time of 162.058 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.533 ns/day, 45.016 hours/ns, 6.171 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 160.98     | 160.98     | 160.98     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22123    | 0.22123    | 0.22123    |   0.0 |  0.14
Output  | 0.00018654 | 0.00018654 | 0.00018654 |   0.0 |  0.00
Modify  | 0.76124    | 0.76124    | 0.76124    |   0.0 |  0.47
Other   |            | 0.09991    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396603.0 ave      396603 max      396603 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396603
Ave neighs/atom = 99.150750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.017885913582, Press = -3.0374980511939
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -14911.304   -14911.304   -15078.884   -15078.884     324.1941     324.1941    68970.885    68970.885   -1443.4966   -1443.4966 
   14000   -14916.954   -14916.954   -15079.441   -15079.441    314.34152    314.34152    68867.755    68867.755    1092.9074    1092.9074 
Loop time of 132.693 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.651 ns/day, 36.859 hours/ns, 7.536 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 131.68     | 131.68     | 131.68     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20157    | 0.20157    | 0.20157    |   0.0 |  0.15
Output  | 0.0001819  | 0.0001819  | 0.0001819  |   0.0 |  0.00
Modify  | 0.70745    | 0.70745    | 0.70745    |   0.0 |  0.53
Other   |            | 0.1007     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396300.0 ave      396300 max      396300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396300
Ave neighs/atom = 99.075000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.971379002406, Press = -3.59783061390896
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -14916.954   -14916.954   -15079.441   -15079.441    314.34152    314.34152    68867.755    68867.755    1092.9074    1092.9074 
   15000   -14911.108   -14911.108   -15075.572   -15075.572    318.16693    318.16693    68983.744    68983.744   -1257.9519   -1257.9519 
Loop time of 188.802 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.458 ns/day, 52.445 hours/ns, 5.297 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 187.62     | 187.62     | 187.62     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23774    | 0.23774    | 0.23774    |   0.0 |  0.13
Output  | 0.00022651 | 0.00022651 | 0.00022651 |   0.0 |  0.00
Modify  | 0.8425     | 0.8425     | 0.8425     |   0.0 |  0.45
Other   |            | 0.1053     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396753.0 ave      396753 max      396753 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396753
Ave neighs/atom = 99.188250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.073102775786, Press = -4.51610532091919
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -14911.108   -14911.108   -15075.572   -15075.572    318.16693    318.16693    68983.744    68983.744   -1257.9519   -1257.9519 
   16000   -14909.699   -14909.699   -15074.609   -15074.609    319.02831    319.02831    68930.826    68930.826    199.38717    199.38717 
Loop time of 122.933 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.703 ns/day, 34.148 hours/ns, 8.135 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 121.94     | 121.94     | 121.94     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19942    | 0.19942    | 0.19942    |   0.0 |  0.16
Output  | 0.00017894 | 0.00017894 | 0.00017894 |   0.0 |  0.00
Modify  | 0.69343    | 0.69343    | 0.69343    |   0.0 |  0.56
Other   |            | 0.1006     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396173.0 ave      396173 max      396173 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396173
Ave neighs/atom = 99.043250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.994605344256, Press = 1.45033341482221
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -14909.699   -14909.699   -15074.609   -15074.609    319.02831    319.02831    68930.826    68930.826    199.38717    199.38717 
   17000   -14918.802   -14918.802   -15075.959   -15075.959    304.03184    304.03184    68925.091    68925.091    13.202175    13.202175 
Loop time of 114.154 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.757 ns/day, 31.709 hours/ns, 8.760 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 113.19     | 113.19     | 113.19     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19474    | 0.19474    | 0.19474    |   0.0 |  0.17
Output  | 0.00017733 | 0.00017733 | 0.00017733 |   0.0 |  0.00
Modify  | 0.67269    | 0.67269    | 0.67269    |   0.0 |  0.59
Other   |            | 0.1008     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396278.0 ave      396278 max      396278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396278
Ave neighs/atom = 99.069500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.003448831761, Press = -2.93481362819049
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -14918.802   -14918.802   -15075.959   -15075.959    304.03184    304.03184    68925.091    68925.091    13.202175    13.202175 
   18000   -14911.537   -14911.537    -15077.33    -15077.33    320.73789    320.73789    68956.765    68956.765   -842.38291   -842.38291 
Loop time of 128.395 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.673 ns/day, 35.665 hours/ns, 7.788 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 127.38     | 127.38     | 127.38     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20096    | 0.20096    | 0.20096    |   0.0 |  0.16
Output  | 0.00023474 | 0.00023474 | 0.00023474 |   0.0 |  0.00
Modify  | 0.70804    | 0.70804    | 0.70804    |   0.0 |  0.55
Other   |            | 0.1027     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396521.0 ave      396521 max      396521 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396521
Ave neighs/atom = 99.130250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.117318061762, Press = -2.61450694317524
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -14911.537   -14911.537    -15077.33    -15077.33    320.73789    320.73789    68956.765    68956.765   -842.38291   -842.38291 
   19000   -14919.258   -14919.258   -15078.801   -15078.801    308.64786    308.64786      68903.7      68903.7    185.88664    185.88664 
Loop time of 116.017 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.745 ns/day, 32.227 hours/ns, 8.619 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.06     | 115.06     | 115.06     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19265    | 0.19265    | 0.19265    |   0.0 |  0.17
Output  | 0.00017857 | 0.00017857 | 0.00017857 |   0.0 |  0.00
Modify  | 0.66732    | 0.66732    | 0.66732    |   0.0 |  0.58
Other   |            | 0.1023     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396373.0 ave      396373 max      396373 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396373
Ave neighs/atom = 99.093250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.106454732787, Press = -2.12695485386665
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -14919.258   -14919.258   -15078.801   -15078.801    308.64786    308.64786      68903.7      68903.7    185.88664    185.88664 
   20000   -14913.091   -14913.091   -15075.651   -15075.651    314.48363    314.48363    68964.023    68964.023   -799.31461   -799.31461 
Loop time of 120.948 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.714 ns/day, 33.597 hours/ns, 8.268 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 119.96     | 119.96     | 119.96     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19607    | 0.19607    | 0.19607    |   0.0 |  0.16
Output  | 0.00024038 | 0.00024038 | 0.00024038 |   0.0 |  0.00
Modify  | 0.68598    | 0.68598    | 0.68598    |   0.0 |  0.57
Other   |            | 0.1027     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396626.0 ave      396626 max      396626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396626
Ave neighs/atom = 99.156500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.110686196276, Press = -3.45310694729995
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -14913.091   -14913.091   -15075.651   -15075.651    314.48363    314.48363    68964.023    68964.023   -799.31461   -799.31461 
   21000   -14914.141   -14914.141   -15075.904   -15075.904    312.94086    312.94086    68885.306    68885.306    1135.4989    1135.4989 
Loop time of 163.928 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.527 ns/day, 45.536 hours/ns, 6.100 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 162.79     | 162.79     | 162.79     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22563    | 0.22563    | 0.22563    |   0.0 |  0.14
Output  | 0.00023087 | 0.00023087 | 0.00023087 |   0.0 |  0.00
Modify  | 0.8063     | 0.8063     | 0.8063     |   0.0 |  0.49
Other   |            | 0.1057     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396418.0 ave      396418 max      396418 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396418
Ave neighs/atom = 99.104500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.047307801768, Press = -2.18243986119945
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -14914.141   -14914.141   -15075.904   -15075.904    312.94086    312.94086    68885.306    68885.306    1135.4989    1135.4989 
   22000   -14915.696   -14915.696   -15076.395   -15076.395    310.88446    310.88446     68942.44     68942.44   -451.50716   -451.50716 
Loop time of 180.292 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.479 ns/day, 50.081 hours/ns, 5.547 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 179.14     | 179.14     | 179.14     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22832    | 0.22832    | 0.22832    |   0.0 |  0.13
Output  | 0.00019664 | 0.00019664 | 0.00019664 |   0.0 |  0.00
Modify  | 0.81624    | 0.81624    | 0.81624    |   0.0 |  0.45
Other   |            | 0.1036     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396622.0 ave      396622 max      396622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396622
Ave neighs/atom = 99.155500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.054383280324, Press = -0.986324959146806
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -14915.696   -14915.696   -15076.395   -15076.395    310.88446    310.88446     68942.44     68942.44   -451.50716   -451.50716 
   23000   -14912.357   -14912.357    -15075.74    -15075.74      316.075      316.075    68904.688    68904.688    651.42236    651.42236 
Loop time of 148.96 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.580 ns/day, 41.378 hours/ns, 6.713 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 147.97     | 147.97     | 147.97     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20641    | 0.20641    | 0.20641    |   0.0 |  0.14
Output  | 0.00018663 | 0.00018663 | 0.00018663 |   0.0 |  0.00
Modify  | 0.68427    | 0.68427    | 0.68427    |   0.0 |  0.46
Other   |            | 0.09545    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396349.0 ave      396349 max      396349 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396349
Ave neighs/atom = 99.087250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.031623542326, Press = -4.0254869263237
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -14912.357   -14912.357    -15075.74    -15075.74      316.075      316.075    68904.688    68904.688    651.42236    651.42236 
   24000   -14916.649   -14916.649   -15077.916   -15077.916    311.98204    311.98204    68913.414    68913.414    92.469153    92.469153 
Loop time of 142.867 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.605 ns/day, 39.685 hours/ns, 7.000 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 141.88     | 141.88     | 141.88     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20665    | 0.20665    | 0.20665    |   0.0 |  0.14
Output  | 0.00049269 | 0.00049269 | 0.00049269 |   0.0 |  0.00
Modify  | 0.67968    | 0.67968    | 0.67968    |   0.0 |  0.48
Other   |            | 0.09621    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396473.0 ave      396473 max      396473 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396473
Ave neighs/atom = 99.118250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.036082219637, Press = -0.452650698605712
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -14916.649   -14916.649   -15077.916   -15077.916    311.98204    311.98204    68913.414    68913.414    92.469153    92.469153 
   25000   -14910.344   -14910.344   -15075.585   -15075.585     319.6703     319.6703    68892.781    68892.781    1048.8727    1048.8727 
Loop time of 138.515 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.624 ns/day, 38.476 hours/ns, 7.219 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 137.53     | 137.53     | 137.53     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20555    | 0.20555    | 0.20555    |   0.0 |  0.15
Output  | 0.000245   | 0.000245   | 0.000245   |   0.0 |  0.00
Modify  | 0.6799     | 0.6799     | 0.6799     |   0.0 |  0.49
Other   |            | 0.09497    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396432.0 ave      396432 max      396432 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396432
Ave neighs/atom = 99.108000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.067178487444, Press = -1.58776009222867
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -14910.344   -14910.344   -15075.585   -15075.585     319.6703     319.6703    68892.781    68892.781    1048.8727    1048.8727 
   26000   -14917.333   -14917.333    -15078.53    -15078.53     311.8452     311.8452    68980.217    68980.217   -1688.5252   -1688.5252 
Loop time of 139.566 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.619 ns/day, 38.768 hours/ns, 7.165 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.59     | 138.59     | 138.59     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2046     | 0.2046     | 0.2046     |   0.0 |  0.15
Output  | 0.00018874 | 0.00018874 | 0.00018874 |   0.0 |  0.00
Modify  | 0.6799     | 0.6799     | 0.6799     |   0.0 |  0.49
Other   |            | 0.09529    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396539.0 ave      396539 max      396539 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396539
Ave neighs/atom = 99.134750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.098301651486, Press = -2.25482942343236
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -14917.333   -14917.333    -15078.53    -15078.53     311.8452     311.8452    68980.217    68980.217   -1688.5252   -1688.5252 
   27000   -14913.911   -14913.911   -15076.217   -15076.217    313.99197    313.99197    68894.682    68894.682    886.04734    886.04734 
Loop time of 140.992 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.613 ns/day, 39.165 hours/ns, 7.093 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 140        | 140        | 140        |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20423    | 0.20423    | 0.20423    |   0.0 |  0.14
Output  | 0.00023531 | 0.00023531 | 0.00023531 |   0.0 |  0.00
Modify  | 0.69029    | 0.69029    | 0.69029    |   0.0 |  0.49
Other   |            | 0.09626    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396405.0 ave      396405 max      396405 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396405
Ave neighs/atom = 99.101250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.066068119759, Press = -0.959578595442652
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -14913.911   -14913.911   -15076.217   -15076.217    313.99197    313.99197    68894.682    68894.682    886.04734    886.04734 
   28000   -14914.322   -14914.322   -15077.671   -15077.671    316.00947    316.00947    68906.962    68906.962    318.37607    318.37607 
Loop time of 166.396 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.519 ns/day, 46.221 hours/ns, 6.010 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 165.26     | 165.26     | 165.26     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2268     | 0.2268     | 0.2268     |   0.0 |  0.14
Output  | 0.00018328 | 0.00018328 | 0.00018328 |   0.0 |  0.00
Modify  | 0.80246    | 0.80246    | 0.80246    |   0.0 |  0.48
Other   |            | 0.1021     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396531.0 ave      396531 max      396531 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396531
Ave neighs/atom = 99.132750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.128440192504, Press = -2.49193595873471
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -14914.322   -14914.322   -15077.671   -15077.671    316.00947    316.00947    68906.962    68906.962    318.37607    318.37607 
   29000     -14913.9     -14913.9   -15076.934   -15076.934    315.39948    315.39948    68836.558    68836.558    2244.9225    2244.9225 
Loop time of 171.523 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.504 ns/day, 47.645 hours/ns, 5.830 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 170.33     | 170.33     | 170.33     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23751    | 0.23751    | 0.23751    |   0.0 |  0.14
Output  | 0.0001829  | 0.0001829  | 0.0001829  |   0.0 |  0.00
Modify  | 0.8508     | 0.8508     | 0.8508     |   0.0 |  0.50
Other   |            | 0.1049     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396553.0 ave      396553 max      396553 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396553
Ave neighs/atom = 99.138250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.075355465244, Press = 0.384231300511968
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000     -14913.9     -14913.9   -15076.934   -15076.934    315.39948    315.39948    68836.558    68836.558    2244.9225    2244.9225 
   30000   -14916.973   -14916.973   -15077.118   -15077.118    309.81202    309.81202    68931.572    68931.572   -257.49337   -257.49337 
Loop time of 170.951 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.505 ns/day, 47.486 hours/ns, 5.850 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 169.77     | 169.77     | 169.77     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23387    | 0.23387    | 0.23387    |   0.0 |  0.14
Output  | 0.00018327 | 0.00018327 | 0.00018327 |   0.0 |  0.00
Modify  | 0.8394     | 0.8394     | 0.8394     |   0.0 |  0.49
Other   |            | 0.1036     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396748.0 ave      396748 max      396748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396748
Ave neighs/atom = 99.187000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.056313281274, Press = -2.41486662252723
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -14916.973   -14916.973   -15077.118   -15077.118    309.81202    309.81202    68931.572    68931.572   -257.49337   -257.49337 
   31000   -14916.156   -14916.156   -15077.452   -15077.452     312.0389     312.0389    68927.735    68927.735   -175.68285   -175.68285 
Loop time of 140.837 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.613 ns/day, 39.121 hours/ns, 7.100 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 139.77     | 139.77     | 139.77     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21136    | 0.21136    | 0.21136    |   0.0 |  0.15
Output  | 0.00017822 | 0.00017822 | 0.00017822 |   0.0 |  0.00
Modify  | 0.74973    | 0.74973    | 0.74973    |   0.0 |  0.53
Other   |            | 0.1013     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396431.0 ave      396431 max      396431 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396431
Ave neighs/atom = 99.107750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.996733397762, Press = -0.707850116972886
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -14916.156   -14916.156   -15077.452   -15077.452     312.0389     312.0389    68927.735    68927.735   -175.68285   -175.68285 
   32000   -14911.553   -14911.553   -15077.379   -15077.379     320.7999     320.7999     68867.61     68867.61    1411.5563    1411.5563 
Loop time of 110.979 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.779 ns/day, 30.827 hours/ns, 9.011 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110.03     | 110.03     | 110.03     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1892     | 0.1892     | 0.1892     |   0.0 |  0.17
Output  | 0.00017894 | 0.00017894 | 0.00017894 |   0.0 |  0.00
Modify  | 0.66126    | 0.66126    | 0.66126    |   0.0 |  0.60
Other   |            | 0.1009     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396549.0 ave      396549 max      396549 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396549
Ave neighs/atom = 99.137250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.028375899162, Press = 0.422509159974858
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -14911.553   -14911.553   -15077.379   -15077.379     320.7999     320.7999     68867.61     68867.61    1411.5563    1411.5563 
   33000   -14919.793   -14919.793    -15077.62    -15077.62    305.32743    305.32743    68930.861    68930.861   -339.80134   -339.80134 
Loop time of 112.253 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.770 ns/day, 31.181 hours/ns, 8.908 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 111.3      | 111.3      | 111.3      |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18915    | 0.18915    | 0.18915    |   0.0 |  0.17
Output  | 0.00017644 | 0.00017644 | 0.00017644 |   0.0 |  0.00
Modify  | 0.66139    | 0.66139    | 0.66139    |   0.0 |  0.59
Other   |            | 0.1004     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396609.0 ave      396609 max      396609 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396609
Ave neighs/atom = 99.152250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.024421331912, Press = -1.02277921473969
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -14919.793   -14919.793    -15077.62    -15077.62    305.32743    305.32743    68930.861    68930.861   -339.80134   -339.80134 
   34000   -14914.603   -14914.603   -15078.386   -15078.386    316.84772    316.84772     68911.66     68911.66    168.37658    168.37658 
Loop time of 111.086 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.778 ns/day, 30.857 hours/ns, 9.002 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110.14     | 110.14     | 110.14     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1906     | 0.1906     | 0.1906     |   0.0 |  0.17
Output  | 0.00022776 | 0.00022776 | 0.00022776 |   0.0 |  0.00
Modify  | 0.65981    | 0.65981    | 0.65981    |   0.0 |  0.59
Other   |            | 0.1002     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396447.0 ave      396447 max      396447 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396447
Ave neighs/atom = 99.111750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.027719784144, Press = -1.85354529031315
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -14914.603   -14914.603   -15078.386   -15078.386    316.84772    316.84772     68911.66     68911.66    168.37658    168.37658 
   35000   -14914.379   -14914.379   -15075.645   -15075.645    311.98026    311.98026    68921.992    68921.992    210.62629    210.62629 
Loop time of 112.16 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.770 ns/day, 31.156 hours/ns, 8.916 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 111.21     | 111.21     | 111.21     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18914    | 0.18914    | 0.18914    |   0.0 |  0.17
Output  | 0.0001795  | 0.0001795  | 0.0001795  |   0.0 |  0.00
Modify  | 0.65839    | 0.65839    | 0.65839    |   0.0 |  0.59
Other   |            | 0.1009     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396461.0 ave      396461 max      396461 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396461
Ave neighs/atom = 99.115250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
68923.0799334627

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0