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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.031088910996914*${_u_distance}
variable latticeconst_converted equal 3.031088910996914*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.03108891099691
Lattice spacing in x,y,z = 3.0310889 3.0310889 3.0310889
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 (30.310889 30.310889 30.310889)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 50.9415*${_u_mass}
variable mass_converted equal 50.9415*1

kim_interactions V
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_ShimKoKim_2013_NiVH__MO_612225165948_000
pair_coeff * * V
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 50.9415

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 27848.1293284656    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 27848.1293284656/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 27848.1293284656/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 27848.1293284656/(1*1*${_u_distance})
variable      V0_metal equal 27848.1293284656/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 27848.1293284656*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 27848.1293284656 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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -10524.253   -10524.253       -10600       -10600       293.15       293.15    27848.129    27848.129    2905.2951    2905.2951 
    1000   -10441.898   -10441.898   -10524.384   -10524.384    319.22967    319.22967    28071.997    28071.997   -1746.6929   -1746.6929 
Loop time of 64.2305 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.345 ns/day, 17.842 hours/ns, 15.569 timesteps/s
79.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.067     | 64.067     | 64.067     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026084   | 0.026084   | 0.026084   |   0.0 |  0.04
Output  | 4.68e-05   | 4.68e-05   | 4.68e-05   |   0.0 |  0.00
Modify  | 0.10595    | 0.10595    | 0.10595    |   0.0 |  0.16
Other   |            | 0.03124    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112.00000
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) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -10441.898   -10441.898   -10524.384   -10524.384    319.22967    319.22967    28071.997    28071.997   -1746.6929   -1746.6929 
    2000   -10445.504   -10445.504   -10522.254   -10522.254    297.02906    297.02906    28054.604    28054.604    -712.0263    -712.0263 
Loop time of 65.8624 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.312 ns/day, 18.295 hours/ns, 15.183 timesteps/s
79.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.719     | 65.719     | 65.719     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046064   | 0.046064   | 0.046064   |   0.0 |  0.07
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.086291   | 0.086291   | 0.086291   |   0.0 |  0.13
Other   |            | 0.01136    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      222502.0 ave      222502 max      222502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222502
Ave neighs/atom = 111.25100
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) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -10445.504   -10445.504   -10522.254   -10522.254    297.02906    297.02906    28054.604    28054.604    -712.0263    -712.0263 
    3000   -10444.915   -10444.915   -10520.059   -10520.059    290.81287    290.81287    28010.515    28010.515    1791.5517    1791.5517 
Loop time of 65.7037 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.315 ns/day, 18.251 hours/ns, 15.220 timesteps/s
79.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.53      | 65.53      | 65.53      |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056359   | 0.056359   | 0.056359   |   0.0 |  0.09
Output  | 6.7e-05    | 6.7e-05    | 6.7e-05    |   0.0 |  0.00
Modify  | 0.08623    | 0.08623    | 0.08623    |   0.0 |  0.13
Other   |            | 0.03132    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      222234.0 ave      222234 max      222234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222234
Ave neighs/atom = 111.11700
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) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -10444.915   -10444.915   -10520.059   -10520.059    290.81287    290.81287    28010.515    28010.515    1791.5517    1791.5517 
    4000   -10444.654   -10444.654   -10517.275   -10517.275    281.04808    281.04808    28040.941    28040.941    192.58089    192.58089 
Loop time of 64.06 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.349 ns/day, 17.794 hours/ns, 15.610 timesteps/s
80.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.917     | 63.917     | 63.917     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046277   | 0.046277   | 0.046277   |   0.0 |  0.07
Output  | 4.48e-05   | 4.48e-05   | 4.48e-05   |   0.0 |  0.00
Modify  | 0.085575   | 0.085575   | 0.085575   |   0.0 |  0.13
Other   |            | 0.01123    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      222114.0 ave      222114 max      222114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222114
Ave neighs/atom = 111.05700
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) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -10444.654   -10444.654   -10517.275   -10517.275    281.04808    281.04808    28040.941    28040.941    192.58089    192.58089 
    5000   -10443.647   -10443.647   -10520.943   -10520.943    299.14295    299.14295    28088.505    28088.505   -2260.2533   -2260.2533 
Loop time of 64.9965 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.329 ns/day, 18.055 hours/ns, 15.385 timesteps/s
79.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.823     | 64.823     | 64.823     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046047   | 0.046047   | 0.046047   |   0.0 |  0.07
Output  | 3.13e-05   | 3.13e-05   | 3.13e-05   |   0.0 |  0.00
Modify  | 0.11599    | 0.11599    | 0.11599    |   0.0 |  0.18
Other   |            | 0.0113     |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      221982.0 ave      221982 max      221982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 221982
Ave neighs/atom = 110.99100
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 = 294.811332621939, Press = -357.217420527933
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -10443.647   -10443.647   -10520.943   -10520.943    299.14295    299.14295    28088.505    28088.505   -2260.2533   -2260.2533 
    6000   -10443.558   -10443.558   -10519.883   -10519.883    295.38835    295.38835    27980.475    27980.475    3507.9732    3507.9732 
Loop time of 62.176 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.390 ns/day, 17.271 hours/ns, 16.083 timesteps/s
83.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.009     | 62.009     | 62.009     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02613    | 0.02613    | 0.02613    |   0.0 |  0.04
Output  | 3.3e-05    | 3.3e-05    | 3.3e-05    |   0.0 |  0.00
Modify  | 0.12972    | 0.12972    | 0.12972    |   0.0 |  0.21
Other   |            | 0.01117    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      222110.0 ave      222110 max      222110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222110
Ave neighs/atom = 111.05500
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 = 292.625270653341, Press = -13.3499043489234
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -10443.558   -10443.558   -10519.883   -10519.883    295.38835    295.38835    27980.475    27980.475    3507.9732    3507.9732 
    7000   -10444.393   -10444.393   -10518.323   -10518.323    286.11549    286.11549    28044.034    28044.034    -70.33013    -70.33013 
Loop time of 66.028 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.309 ns/day, 18.341 hours/ns, 15.145 timesteps/s
78.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.899     | 65.899     | 65.899     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026869   | 0.026869   | 0.026869   |   0.0 |  0.04
Output  | 3.23e-05   | 3.23e-05   | 3.23e-05   |   0.0 |  0.00
Modify  | 0.090617   | 0.090617   | 0.090617   |   0.0 |  0.14
Other   |            | 0.01135    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      222390.0 ave      222390 max      222390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222390
Ave neighs/atom = 111.19500
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 = 291.785173117946, Press = 31.8758150866591
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -10444.393   -10444.393   -10518.323   -10518.323    286.11549    286.11549    28044.034    28044.034    -70.33013    -70.33013 
    8000   -10444.072   -10444.072   -10518.846   -10518.846    289.38614    289.38614    28061.951    28061.951   -1031.2381   -1031.2381 
Loop time of 63.8732 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.353 ns/day, 17.743 hours/ns, 15.656 timesteps/s
81.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.724     | 63.724     | 63.724     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026457   | 0.026457   | 0.026457   |   0.0 |  0.04
Output  | 3.06e-05   | 3.06e-05   | 3.06e-05   |   0.0 |  0.00
Modify  | 0.11088    | 0.11088    | 0.11088    |   0.0 |  0.17
Other   |            | 0.01145    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      222084.0 ave      222084 max      222084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222084
Ave neighs/atom = 111.04200
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 = 292.449863229897, Press = -3.27210375126398
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -10444.072   -10444.072   -10518.846   -10518.846    289.38614    289.38614    28061.951    28061.951   -1031.2381   -1031.2381 
    9000   -10445.266   -10445.266   -10518.602   -10518.602    283.82038    283.82038     28005.57     28005.57    1896.0852    1896.0852 
Loop time of 67.6853 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.276 ns/day, 18.801 hours/ns, 14.774 timesteps/s
76.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.476     | 67.476     | 67.476     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026214   | 0.026214   | 0.026214   |   0.0 |  0.04
Output  | 2.47e-05   | 2.47e-05   | 2.47e-05   |   0.0 |  0.00
Modify  | 0.17146    | 0.17146    | 0.17146    |   0.0 |  0.25
Other   |            | 0.01129    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      222048.0 ave      222048 max      222048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222048
Ave neighs/atom = 111.02400
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 = 292.447257004484, Press = 4.90421295036968
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -10445.266   -10445.266   -10518.602   -10518.602    283.82038    283.82038     28005.57     28005.57    1896.0852    1896.0852 
   10000   -10444.521   -10444.521   -10519.122   -10519.122    288.71398    288.71398    28052.764    28052.764   -683.36084   -683.36084 
Loop time of 67.1537 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.287 ns/day, 18.654 hours/ns, 14.891 timesteps/s
77.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.935     | 66.935     | 66.935     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046506   | 0.046506   | 0.046506   |   0.0 |  0.07
Output  | 3.16e-05   | 3.16e-05   | 3.16e-05   |   0.0 |  0.00
Modify  | 0.16075    | 0.16075    | 0.16075    |   0.0 |  0.24
Other   |            | 0.01132    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      222120.0 ave      222120 max      222120 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222120
Ave neighs/atom = 111.06000
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 = 292.122331589653, Press = 14.6167333706729
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -10444.521   -10444.521   -10519.122   -10519.122    288.71398    288.71398    28052.764    28052.764   -683.36084   -683.36084 
   11000    -10446.13    -10446.13     -10523.9     -10523.9    300.97997    300.97997    28080.489    28080.489    -2379.101    -2379.101 
Loop time of 66.8479 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.292 ns/day, 18.569 hours/ns, 14.959 timesteps/s
77.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.68      | 66.68      | 66.68      |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026308   | 0.026308   | 0.026308   |   0.0 |  0.04
Output  | 5.2e-05    | 5.2e-05    | 5.2e-05    |   0.0 |  0.00
Modify  | 0.13001    | 0.13001    | 0.13001    |   0.0 |  0.19
Other   |            | 0.01117    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      222128.0 ave      222128 max      222128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222128
Ave neighs/atom = 111.06400
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 = 292.289155554704, Press = -8.26413917349597
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -10446.13    -10446.13     -10523.9     -10523.9    300.97997    300.97997    28080.489    28080.489    -2379.101    -2379.101 
   12000   -10443.858   -10443.858   -10521.612   -10521.612    300.91532    300.91532     27991.92     27991.92    2544.1252    2544.1252 
Loop time of 68.0473 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.270 ns/day, 18.902 hours/ns, 14.696 timesteps/s
75.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.92      | 67.92      | 67.92      |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026669   | 0.026669   | 0.026669   |   0.0 |  0.04
Output  | 3.12e-05   | 3.12e-05   | 3.12e-05   |   0.0 |  0.00
Modify  | 0.0899     | 0.0899     | 0.0899     |   0.0 |  0.13
Other   |            | 0.01113    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      222300.0 ave      222300 max      222300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222300
Ave neighs/atom = 111.15000
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 = 292.399938435199, Press = 2.10009545201589
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -10443.858   -10443.858   -10521.612   -10521.612    300.91532    300.91532     27991.92     27991.92    2544.1252    2544.1252 
   13000   -10440.611   -10440.611   -10517.048   -10517.048    295.81959    295.81959    28058.813    28058.813   -436.01895   -436.01895 
Loop time of 67.1067 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.288 ns/day, 18.641 hours/ns, 14.902 timesteps/s
76.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.903     | 66.903     | 66.903     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036372   | 0.036372   | 0.036372   |   0.0 |  0.05
Output  | 2.46e-05   | 2.46e-05   | 2.46e-05   |   0.0 |  0.00
Modify  | 0.15625    | 0.15625    | 0.15625    |   0.0 |  0.23
Other   |            | 0.01122    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      222366.0 ave      222366 max      222366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222366
Ave neighs/atom = 111.18300
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 = 292.618124609279, Press = 6.50415498840485
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -10440.611   -10440.611   -10517.048   -10517.048    295.81959    295.81959    28058.813    28058.813   -436.01895   -436.01895 
   14000   -10443.803   -10443.803   -10522.107   -10522.107    303.04542    303.04542    28054.058    28054.058    -657.5183    -657.5183 
Loop time of 65.4607 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.320 ns/day, 18.184 hours/ns, 15.276 timesteps/s
79.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.312     | 65.312     | 65.312     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026802   | 0.026802   | 0.026802   |   0.0 |  0.04
Output  | 3.09e-05   | 3.09e-05   | 3.09e-05   |   0.0 |  0.00
Modify  | 0.11041    | 0.11041    | 0.11041    |   0.0 |  0.17
Other   |            | 0.01156    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      222088.0 ave      222088 max      222088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222088
Ave neighs/atom = 111.04400
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 = 292.617998944604, Press = 0.543317310835016
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -10443.803   -10443.803   -10522.107   -10522.107    303.04542    303.04542    28054.058    28054.058    -657.5183    -657.5183 
   15000   -10445.052   -10445.052   -10520.237   -10520.237    290.97338    290.97338     28022.37     28022.37    1129.5242    1129.5242 
Loop time of 67.1493 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.287 ns/day, 18.653 hours/ns, 14.892 timesteps/s
77.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.989     | 66.989     | 66.989     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027925   | 0.027925   | 0.027925   |   0.0 |  0.04
Output  | 3.19e-05   | 3.19e-05   | 3.19e-05   |   0.0 |  0.00
Modify  | 0.12115    | 0.12115    | 0.12115    |   0.0 |  0.18
Other   |            | 0.01141    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      222258.0 ave      222258 max      222258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222258
Ave neighs/atom = 111.12900
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 = 292.490794112602, Press = 3.68740022213695
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -10445.052   -10445.052   -10520.237   -10520.237    290.97338    290.97338     28022.37     28022.37    1129.5242    1129.5242 
   16000   -10444.201   -10444.201   -10521.451   -10521.451    298.96435    298.96435    28076.554    28076.554   -1843.8232   -1843.8232 
Loop time of 64.9552 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.330 ns/day, 18.043 hours/ns, 15.395 timesteps/s
79.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.788     | 64.788     | 64.788     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02603    | 0.02603    | 0.02603    |   0.0 |  0.04
Output  | 3.07e-05   | 3.07e-05   | 3.07e-05   |   0.0 |  0.00
Modify  | 0.13041    | 0.13041    | 0.13041    |   0.0 |  0.20
Other   |            | 0.0112     |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      222210.0 ave      222210 max      222210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222210
Ave neighs/atom = 111.10500
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 = 292.600195485036, Press = 5.55898617175028
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -10444.201   -10444.201   -10521.451   -10521.451    298.96435    298.96435    28076.554    28076.554   -1843.8232   -1843.8232 
   17000   -10445.573   -10445.573   -10520.073   -10520.073    288.31903    288.31903    28052.924    28052.924   -687.12293   -687.12293 
Loop time of 67.8717 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.273 ns/day, 18.853 hours/ns, 14.734 timesteps/s
76.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.703     | 67.703     | 67.703     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026617   | 0.026617   | 0.026617   |   0.0 |  0.04
Output  | 3.05e-05   | 3.05e-05   | 3.05e-05   |   0.0 |  0.00
Modify  | 0.13054    | 0.13054    | 0.13054    |   0.0 |  0.19
Other   |            | 0.01132    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      222180.0 ave      222180 max      222180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222180
Ave neighs/atom = 111.09000
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 = 292.577143602442, Press = -4.64682892066797
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -10445.573   -10445.573   -10520.073   -10520.073    288.31903    288.31903    28052.924    28052.924   -687.12293   -687.12293 
   18000   -10441.982   -10441.982   -10517.821   -10517.821    293.50464    293.50464    28003.363    28003.363    2245.7683    2245.7683 
Loop time of 60.5353 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.427 ns/day, 16.815 hours/ns, 16.519 timesteps/s
86.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.407     | 60.407     | 60.407     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026419   | 0.026419   | 0.026419   |   0.0 |  0.04
Output  | 2.94e-05   | 2.94e-05   | 2.94e-05   |   0.0 |  0.00
Modify  | 0.09086    | 0.09086    | 0.09086    |   0.0 |  0.15
Other   |            | 0.01134    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      222168.0 ave      222168 max      222168 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222168
Ave neighs/atom = 111.08400
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 = 292.804863338431, Press = 3.3121900907684
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -10441.982   -10441.982   -10517.821   -10517.821    293.50464    293.50464    28003.363    28003.363    2245.7683    2245.7683 
   19000   -10444.854   -10444.854   -10521.814   -10521.814    297.84606    297.84606    28061.358    28061.358   -1163.5867   -1163.5867 
Loop time of 60.6333 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.425 ns/day, 16.843 hours/ns, 16.493 timesteps/s
85.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.436     | 60.436     | 60.436     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026159   | 0.026159   | 0.026159   |   0.0 |  0.04
Output  | 3.12e-05   | 3.12e-05   | 3.12e-05   |   0.0 |  0.00
Modify  | 0.16027    | 0.16027    | 0.16027    |   0.0 |  0.26
Other   |            | 0.01127    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      222214.0 ave      222214 max      222214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222214
Ave neighs/atom = 111.10700
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 = 292.887416091536, Press = 3.544140621898
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -10444.854   -10444.854   -10521.814   -10521.814    297.84606    297.84606    28061.358    28061.358   -1163.5867   -1163.5867 
   20000   -10442.102   -10442.102   -10519.796   -10519.796    300.68517    300.68517    28053.943    28053.943    -563.0766    -563.0766 
Loop time of 59.2583 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.458 ns/day, 16.461 hours/ns, 16.875 timesteps/s
87.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.12      | 59.12      | 59.12      |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02622    | 0.02622    | 0.02622    |   0.0 |  0.04
Output  | 3.06e-05   | 3.06e-05   | 3.06e-05   |   0.0 |  0.00
Modify  | 0.091321   | 0.091321   | 0.091321   |   0.0 |  0.15
Other   |            | 0.02077    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      222260.0 ave      222260 max      222260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222260
Ave neighs/atom = 111.13000
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
28041.5668669298

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0