# 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 3.4522534608840942*${_u_distance}
variable latticeconst_converted equal 3.4522534608840942*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.45225346088409
Lattice spacing in x,y,z = 3.4522535 3.4522535 3.4522535
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 (34.522535 34.522535 34.522535)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000 seconds

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

kim_interactions Li
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_CuiGaoCui_2012_LiSi__MO_557492625287_000
pair_coeff * * Li
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 6.941

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 41144.1430241516    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 41144.1430241516/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 41144.1430241516/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 41144.1430241516/(1*1*${_u_distance})
variable      V0_metal equal 41144.1430241516/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 41144.1430241516*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 41144.1430241516 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -3229.1844   -3229.1844   -3294.5961   -3294.5961       253.15       253.15    41144.143    41144.143     1698.116     1698.116 
    1000   -3163.9595   -3163.9595   -3228.0745   -3228.0745    248.13172    248.13172    42704.135    42704.135   -402.51463   -402.51463 
Loop time of 37.3598 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.313 ns/day, 10.378 hours/ns, 26.767 timesteps/s
74.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.136     | 37.136     | 37.136     |   0.0 | 99.40
Neigh   | 0.10531    | 0.10531    | 0.10531    |   0.0 |  0.28
Comm    | 0.022224   | 0.022224   | 0.022224   |   0.0 |  0.06
Output  | 4.57e-05   | 4.57e-05   | 4.57e-05   |   0.0 |  0.00
Modify  | 0.086083   | 0.086083   | 0.086083   |   0.0 |  0.23
Other   |            | 0.01001    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3128.00 ave        3128 max        3128 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:      119104.0 ave      119104 max      119104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119104
Ave neighs/atom = 59.552000
Neighbor list builds = 17
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -3163.9595   -3163.9595   -3228.0745   -3228.0745    248.13172    248.13172    42704.135    42704.135   -402.51463   -402.51463 
    2000   -3164.3652   -3164.3652   -3230.0827   -3230.0827    254.33351    254.33351    42493.529    42493.529    159.29038    159.29038 
Loop time of 39.7742 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.172 ns/day, 11.048 hours/ns, 25.142 timesteps/s
71.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.468     | 39.468     | 39.468     |   0.0 | 99.23
Neigh   | 0.12517    | 0.12517    | 0.12517    |   0.0 |  0.31
Comm    | 0.02331    | 0.02331    | 0.02331    |   0.0 |  0.06
Output  | 4.28e-05   | 4.28e-05   | 4.28e-05   |   0.0 |  0.00
Modify  | 0.12742    | 0.12742    | 0.12742    |   0.0 |  0.32
Other   |            | 0.03032    |            |       |  0.08

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3147.00 ave        3147 max        3147 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:      119180.0 ave      119180 max      119180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119180
Ave neighs/atom = 59.590000
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -3164.3652   -3164.3652   -3230.0827   -3230.0827    254.33351    254.33351    42493.529    42493.529    159.29038    159.29038 
    3000   -3164.5934   -3164.5934   -3229.3715   -3229.3715    250.69801    250.69801    42540.218    42540.218    21.162849    21.162849 
Loop time of 38.076 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.269 ns/day, 10.577 hours/ns, 26.263 timesteps/s
74.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.778     | 37.778     | 37.778     |   0.0 | 99.22
Neigh   | 0.12744    | 0.12744    | 0.12744    |   0.0 |  0.33
Comm    | 0.029517   | 0.029517   | 0.029517   |   0.0 |  0.08
Output  | 4.4e-05    | 4.4e-05    | 4.4e-05    |   0.0 |  0.00
Modify  | 0.10767    | 0.10767    | 0.10767    |   0.0 |  0.28
Other   |            | 0.03298    |            |       |  0.09

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3114.00 ave        3114 max        3114 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:      119042.0 ave      119042 max      119042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119042
Ave neighs/atom = 59.521000
Neighbor list builds = 21
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -3164.5934   -3164.5934   -3229.3715   -3229.3715    250.69801    250.69801    42540.218    42540.218    21.162849    21.162849 
    4000   -3163.1536   -3163.1536   -3229.0436   -3229.0436    255.00109    255.00109    42615.076    42615.076   -141.94387   -141.94387 
Loop time of 37.7654 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.288 ns/day, 10.490 hours/ns, 26.479 timesteps/s
74.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.427     | 37.427     | 37.427     |   0.0 | 99.10
Neigh   | 0.18046    | 0.18046    | 0.18046    |   0.0 |  0.48
Comm    | 0.022618   | 0.022618   | 0.022618   |   0.0 |  0.06
Output  | 3.67e-05   | 3.67e-05   | 3.67e-05   |   0.0 |  0.00
Modify  | 0.12591    | 0.12591    | 0.12591    |   0.0 |  0.33
Other   |            | 0.009862   |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3133.00 ave        3133 max        3133 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:      119068.0 ave      119068 max      119068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119068
Ave neighs/atom = 59.534000
Neighbor list builds = 20
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -3163.1536   -3163.1536   -3229.0436   -3229.0436    255.00109    255.00109    42615.076    42615.076   -141.94387   -141.94387 
    5000   -3164.7869   -3164.7869   -3230.7357   -3230.7357    255.22855    255.22855     42461.69     42461.69    156.39857    156.39857 
Loop time of 38.6124 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.238 ns/day, 10.726 hours/ns, 25.898 timesteps/s
74.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.271     | 38.271     | 38.271     |   0.0 | 99.11
Neigh   | 0.17845    | 0.17845    | 0.17845    |   0.0 |  0.46
Comm    | 0.023032   | 0.023032   | 0.023032   |   0.0 |  0.06
Output  | 2.44e-05   | 2.44e-05   | 2.44e-05   |   0.0 |  0.00
Modify  | 0.11024    | 0.11024    | 0.11024    |   0.0 |  0.29
Other   |            | 0.0301     |            |       |  0.08

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3154.00 ave        3154 max        3154 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:      119182.0 ave      119182 max      119182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119182
Ave neighs/atom = 59.591000
Neighbor list builds = 21
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 = 253.904148086423, Press = 83.4821079437719
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -3164.7869   -3164.7869   -3230.7357   -3230.7357    255.22855    255.22855     42461.69     42461.69    156.39857    156.39857 
    6000   -3165.2689   -3165.2689   -3229.8972   -3229.8972    250.11823    250.11823    42554.668    42554.668   -92.460057   -92.460057 
Loop time of 38.617 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.237 ns/day, 10.727 hours/ns, 25.895 timesteps/s
73.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.374     | 38.374     | 38.374     |   0.0 | 99.37
Neigh   | 0.098375   | 0.098375   | 0.098375   |   0.0 |  0.25
Comm    | 0.023116   | 0.023116   | 0.023116   |   0.0 |  0.06
Output  | 3.08e-05   | 3.08e-05   | 3.08e-05   |   0.0 |  0.00
Modify  | 0.11137    | 0.11137    | 0.11137    |   0.0 |  0.29
Other   |            | 0.01021    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3168.00 ave        3168 max        3168 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:      119124.0 ave      119124 max      119124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119124
Ave neighs/atom = 59.562000
Neighbor list builds = 20
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 = 250.985840971037, Press = 31.7577570325959
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -3165.2689   -3165.2689   -3229.8972   -3229.8972    250.11823    250.11823    42554.668    42554.668   -92.460057   -92.460057 
    7000   -3161.1001   -3161.1001   -3227.2518   -3227.2518    256.01386    256.01386    42638.349    42638.349   -149.49653   -149.49653 
Loop time of 37.9641 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.276 ns/day, 10.546 hours/ns, 26.341 timesteps/s
74.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.692     | 37.692     | 37.692     |   0.0 | 99.28
Neigh   | 0.128      | 0.128      | 0.128      |   0.0 |  0.34
Comm    | 0.022696   | 0.022696   | 0.022696   |   0.0 |  0.06
Output  | 3.04e-05   | 3.04e-05   | 3.04e-05   |   0.0 |  0.00
Modify  | 0.11088    | 0.11088    | 0.11088    |   0.0 |  0.29
Other   |            | 0.01005    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3135.00 ave        3135 max        3135 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:      119060.0 ave      119060 max      119060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119060
Ave neighs/atom = 59.530000
Neighbor list builds = 20
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 = 252.370512650283, Press = -3.67662504221676
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -3161.1001   -3161.1001   -3227.2518   -3227.2518    256.01386    256.01386    42638.349    42638.349   -149.49653   -149.49653 
    8000   -3165.8355   -3165.8355   -3231.5659   -3231.5659    254.38345    254.38345    42403.879    42403.879     264.2251     264.2251 
Loop time of 37.9298 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.278 ns/day, 10.536 hours/ns, 26.364 timesteps/s
74.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.663     | 37.663     | 37.663     |   0.0 | 99.30
Neigh   | 0.12402    | 0.12402    | 0.12402    |   0.0 |  0.33
Comm    | 0.042448   | 0.042448   | 0.042448   |   0.0 |  0.11
Output  | 2.12e-05   | 2.12e-05   | 2.12e-05   |   0.0 |  0.00
Modify  | 0.090659   | 0.090659   | 0.090659   |   0.0 |  0.24
Other   |            | 0.009814   |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3134.00 ave        3134 max        3134 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:      119162.0 ave      119162 max      119162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119162
Ave neighs/atom = 59.581000
Neighbor list builds = 21
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 = 252.67290899949, Press = 6.49798349417444
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -3165.8355   -3165.8355   -3231.5659   -3231.5659    254.38345    254.38345    42403.879    42403.879     264.2251     264.2251 
    9000   -3163.8082   -3163.8082   -3227.6179   -3227.6179    246.95019    246.95019    42642.622    42642.622   -311.89838   -311.89838 
Loop time of 44.8337 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.927 ns/day, 12.454 hours/ns, 22.305 timesteps/s
68.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.517     | 44.517     | 44.517     |   0.0 | 99.29
Neigh   | 0.18546    | 0.18546    | 0.18546    |   0.0 |  0.41
Comm    | 0.02403    | 0.02403    | 0.02403    |   0.0 |  0.05
Output  | 3.12e-05   | 3.12e-05   | 3.12e-05   |   0.0 |  0.00
Modify  | 0.096759   | 0.096759   | 0.096759   |   0.0 |  0.22
Other   |            | 0.01047    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3141.00 ave        3141 max        3141 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:      119130.0 ave      119130 max      119130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119130
Ave neighs/atom = 59.565000
Neighbor list builds = 20
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 = 252.33629380073, Press = 3.9160799400879
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -3163.8082   -3163.8082   -3227.6179   -3227.6179    246.95019    246.95019    42642.622    42642.622   -311.89838   -311.89838 
   10000   -3163.9369   -3163.9369    -3228.997    -3228.997    251.78931    251.78931    42436.551    42436.551    349.46138    349.46138 
Loop time of 40.0636 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.157 ns/day, 11.129 hours/ns, 24.960 timesteps/s
70.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.724     | 39.724     | 39.724     |   0.0 | 99.15
Neigh   | 0.14649    | 0.14649    | 0.14649    |   0.0 |  0.37
Comm    | 0.047691   | 0.047691   | 0.047691   |   0.0 |  0.12
Output  | 3.25e-05   | 3.25e-05   | 3.25e-05   |   0.0 |  0.00
Modify  | 0.13575    | 0.13575    | 0.13575    |   0.0 |  0.34
Other   |            | 0.009951   |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3169.00 ave        3169 max        3169 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:      119208.0 ave      119208 max      119208 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119208
Ave neighs/atom = 59.604000
Neighbor list builds = 21
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 = 252.60731719401, Press = 3.09027872425354
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -3163.9369   -3163.9369    -3228.997    -3228.997    251.78931    251.78931    42436.551    42436.551    349.46138    349.46138 
   11000   -3163.4314   -3163.4314   -3229.1375   -3229.1375    254.28934    254.28934    42674.276    42674.276   -315.44087   -315.44087 
Loop time of 36.8006 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.348 ns/day, 10.222 hours/ns, 27.173 timesteps/s
76.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.475     | 36.475     | 36.475     |   0.0 | 99.12
Neigh   | 0.1498     | 0.1498     | 0.1498     |   0.0 |  0.41
Comm    | 0.042815   | 0.042815   | 0.042815   |   0.0 |  0.12
Output  | 3.09e-05   | 3.09e-05   | 3.09e-05   |   0.0 |  0.00
Modify  | 0.12137    | 0.12137    | 0.12137    |   0.0 |  0.33
Other   |            | 0.01117    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3137.00 ave        3137 max        3137 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:      118952.0 ave      118952 max      118952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118952
Ave neighs/atom = 59.476000
Neighbor list builds = 21
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 = 252.829359562618, Press = 1.34397822077774
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -3163.4314   -3163.4314   -3229.1375   -3229.1375    254.28934    254.28934    42674.276    42674.276   -315.44087   -315.44087 
   12000   -3164.9697   -3164.9697   -3230.7531   -3230.7531    254.58877    254.58877    42481.026    42481.026    165.21616    165.21616 
Loop time of 38.0462 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.271 ns/day, 10.568 hours/ns, 26.284 timesteps/s
74.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.765     | 37.765     | 37.765     |   0.0 | 99.26
Neigh   | 0.13921    | 0.13921    | 0.13921    |   0.0 |  0.37
Comm    | 0.022229   | 0.022229   | 0.022229   |   0.0 |  0.06
Output  | 2.42e-05   | 2.42e-05   | 2.42e-05   |   0.0 |  0.00
Modify  | 0.10985    | 0.10985    | 0.10985    |   0.0 |  0.29
Other   |            | 0.009711   |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3126.00 ave        3126 max        3126 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:      119062.0 ave      119062 max      119062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119062
Ave neighs/atom = 59.531000
Neighbor list builds = 20
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 = 252.859840873188, Press = 0.171962651977079
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -3164.9697   -3164.9697   -3230.7531   -3230.7531    254.58877    254.58877    42481.026    42481.026    165.21616    165.21616 
   13000   -3161.2635   -3161.2635   -3226.9217   -3226.9217    254.10386    254.10386    42681.692    42681.692   -218.75766   -218.75766 
Loop time of 40.0089 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.160 ns/day, 11.114 hours/ns, 24.994 timesteps/s
70.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.706     | 39.706     | 39.706     |   0.0 | 99.24
Neigh   | 0.11997    | 0.11997    | 0.11997    |   0.0 |  0.30
Comm    | 0.022404   | 0.022404   | 0.022404   |   0.0 |  0.06
Output  | 3.07e-05   | 3.07e-05   | 3.07e-05   |   0.0 |  0.00
Modify  | 0.15088    | 0.15088    | 0.15088    |   0.0 |  0.38
Other   |            | 0.00995    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3149.00 ave        3149 max        3149 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:      119038.0 ave      119038 max      119038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119038
Ave neighs/atom = 59.519000
Neighbor list builds = 20
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 = 253.052740720097, Press = 3.90027498105139
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -3161.2635   -3161.2635   -3226.9217   -3226.9217    254.10386    254.10386    42681.692    42681.692   -218.75766   -218.75766 
   14000   -3164.9742   -3164.9742   -3229.9306   -3229.9306    251.38816    251.38816     42524.08     42524.08     4.588165     4.588165 
Loop time of 37.7175 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.291 ns/day, 10.477 hours/ns, 26.513 timesteps/s
74.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.355     | 37.355     | 37.355     |   0.0 | 99.04
Neigh   | 0.17132    | 0.17132    | 0.17132    |   0.0 |  0.45
Comm    | 0.023642   | 0.023642   | 0.023642   |   0.0 |  0.06
Output  | 3.01e-05   | 3.01e-05   | 3.01e-05   |   0.0 |  0.00
Modify  | 0.13713    | 0.13713    | 0.13713    |   0.0 |  0.36
Other   |            | 0.03028    |            |       |  0.08

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3173.00 ave        3173 max        3173 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:      119094.0 ave      119094 max      119094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119094
Ave neighs/atom = 59.547000
Neighbor list builds = 21
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 = 253.063461571499, Press = -2.73762431034328
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -3164.9742   -3164.9742   -3229.9306   -3229.9306    251.38816    251.38816     42524.08     42524.08     4.588165     4.588165 
   15000   -3160.7706   -3160.7706   -3228.8779   -3228.8779    263.58224    263.58224    42419.096    42419.096     455.7006     455.7006 
Loop time of 34.0903 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.534 ns/day, 9.470 hours/ns, 29.334 timesteps/s
82.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.752     | 33.752     | 33.752     |   0.0 | 99.01
Neigh   | 0.14512    | 0.14512    | 0.14512    |   0.0 |  0.43
Comm    | 0.022513   | 0.022513   | 0.022513   |   0.0 |  0.07
Output  | 3.13e-05   | 3.13e-05   | 3.13e-05   |   0.0 |  0.00
Modify  | 0.16112    | 0.16112    | 0.16112    |   0.0 |  0.47
Other   |            | 0.009898   |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3147.00 ave        3147 max        3147 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:      119276.0 ave      119276 max      119276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119276
Ave neighs/atom = 59.638000
Neighbor list builds = 21
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 = 253.14859890683, Press = 4.12452724247663
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -3160.7706   -3160.7706   -3228.8779   -3228.8779    263.58224    263.58224    42419.096    42419.096     455.7006     455.7006 
   16000   -3165.3927   -3165.3927   -3228.7187   -3228.7187    245.07813    245.07813     42629.39     42629.39   -304.91331   -304.91331 
Loop time of 35.2269 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.453 ns/day, 9.785 hours/ns, 28.387 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    | 34.973     | 34.973     | 34.973     |   0.0 | 99.28
Neigh   | 0.10953    | 0.10953    | 0.10953    |   0.0 |  0.31
Comm    | 0.042472   | 0.042472   | 0.042472   |   0.0 |  0.12
Output  | 2.51e-05   | 2.51e-05   | 2.51e-05   |   0.0 |  0.00
Modify  | 0.092474   | 0.092474   | 0.092474   |   0.0 |  0.26
Other   |            | 0.009789   |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3128.00 ave        3128 max        3128 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:      119028.0 ave      119028 max      119028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119028
Ave neighs/atom = 59.514000
Neighbor list builds = 21
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 = 253.290701083558, Press = 1.76263207559842
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -3165.3927   -3165.3927   -3228.7187   -3228.7187    245.07813    245.07813     42629.39     42629.39   -304.91331   -304.91331 
   17000   -3162.0367   -3162.0367   -3226.6837   -3226.6837    250.19033    250.19033     42539.77     42539.77    165.03676    165.03676 
Loop time of 36.0327 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.398 ns/day, 10.009 hours/ns, 27.753 timesteps/s
78.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.761     | 35.761     | 35.761     |   0.0 | 99.25
Neigh   | 0.10828    | 0.10828    | 0.10828    |   0.0 |  0.30
Comm    | 0.023052   | 0.023052   | 0.023052   |   0.0 |  0.06
Output  | 3.01e-05   | 3.01e-05   | 3.01e-05   |   0.0 |  0.00
Modify  | 0.13053    | 0.13053    | 0.13053    |   0.0 |  0.36
Other   |            | 0.009967   |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3167.00 ave        3167 max        3167 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:      119134.0 ave      119134 max      119134 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119134
Ave neighs/atom = 59.567000
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.433597173782, Press = -0.382535839461594
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -3162.0367   -3162.0367   -3226.6837   -3226.6837    250.19033    250.19033     42539.77     42539.77    165.03676    165.03676 
   18000   -3163.8387   -3163.8387   -3229.9625   -3229.9625    255.90621    255.90621    42533.972    42533.972    78.093119    78.093119 
Loop time of 35.7924 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.414 ns/day, 9.942 hours/ns, 27.939 timesteps/s
78.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.446     | 35.446     | 35.446     |   0.0 | 99.03
Neigh   | 0.17099    | 0.17099    | 0.17099    |   0.0 |  0.48
Comm    | 0.022655   | 0.022655   | 0.022655   |   0.0 |  0.06
Output  | 3.06e-05   | 3.06e-05   | 3.06e-05   |   0.0 |  0.00
Modify  | 0.13278    | 0.13278    | 0.13278    |   0.0 |  0.37
Other   |            | 0.01999    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3138.00 ave        3138 max        3138 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:      119268.0 ave      119268 max      119268 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119268
Ave neighs/atom = 59.634000
Neighbor list builds = 21
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 = 253.5097875939, Press = 2.18568482376916
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -3163.8387   -3163.8387   -3229.9625   -3229.9625    255.90621    255.90621    42533.972    42533.972    78.093119    78.093119 
   19000   -3165.8345   -3165.8345   -3232.2906   -3232.2906    257.19175    257.19175    42625.191    42625.191   -341.07802   -341.07802 
Loop time of 35.2866 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.449 ns/day, 9.802 hours/ns, 28.339 timesteps/s
79.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.009     | 35.009     | 35.009     |   0.0 | 99.21
Neigh   | 0.13344    | 0.13344    | 0.13344    |   0.0 |  0.38
Comm    | 0.022603   | 0.022603   | 0.022603   |   0.0 |  0.06
Output  | 2.42e-05   | 2.42e-05   | 2.42e-05   |   0.0 |  0.00
Modify  | 0.11116    | 0.11116    | 0.11116    |   0.0 |  0.32
Other   |            | 0.009891   |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3120.00 ave        3120 max        3120 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:      118990.0 ave      118990 max      118990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118990
Ave neighs/atom = 59.495000
Neighbor list builds = 21
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 = 253.383937404173, Press = -2.99921183918542
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -3165.8345   -3165.8345   -3232.2906   -3232.2906    257.19175    257.19175    42625.191    42625.191   -341.07802   -341.07802 
   20000   -3162.0261   -3162.0261   -3227.8793   -3227.8793    254.85847    254.85847    42250.034    42250.034    966.22162    966.22162 
Loop time of 37.2983 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.316 ns/day, 10.361 hours/ns, 26.811 timesteps/s
75.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.969     | 36.969     | 36.969     |   0.0 | 99.12
Neigh   | 0.10512    | 0.10512    | 0.10512    |   0.0 |  0.28
Comm    | 0.082863   | 0.082863   | 0.082863   |   0.0 |  0.22
Output  | 3.04e-05   | 3.04e-05   | 3.04e-05   |   0.0 |  0.00
Modify  | 0.13188    | 0.13188    | 0.13188    |   0.0 |  0.35
Other   |            | 0.009757   |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3162.00 ave        3162 max        3162 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:      119370.0 ave      119370 max      119370 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119370
Ave neighs/atom = 59.685000
Neighbor list builds = 21
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 = 253.362903527785, Press = 3.01427757508218
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -3162.0261   -3162.0261   -3227.8793   -3227.8793    254.85847    254.85847    42250.034    42250.034    966.22162    966.22162 
   21000   -3162.4821   -3162.4821   -3227.4482   -3227.4482    251.42557    251.42557    42741.244    42741.244   -589.94063   -589.94063 
Loop time of 36.4752 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.369 ns/day, 10.132 hours/ns, 27.416 timesteps/s
77.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.153     | 36.153     | 36.153     |   0.0 | 99.12
Neigh   | 0.12857    | 0.12857    | 0.12857    |   0.0 |  0.35
Comm    | 0.062839   | 0.062839   | 0.062839   |   0.0 |  0.17
Output  | 5.42e-05   | 5.42e-05   | 5.42e-05   |   0.0 |  0.00
Modify  | 0.12071    | 0.12071    | 0.12071    |   0.0 |  0.33
Other   |            | 0.009785   |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3125.00 ave        3125 max        3125 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:      119098.0 ave      119098 max      119098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119098
Ave neighs/atom = 59.549000
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.444476144526, Press = 2.07049783533031
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -3162.4821   -3162.4821   -3227.4482   -3227.4482    251.42557    251.42557    42741.244    42741.244   -589.94063   -589.94063 
   22000    -3165.281    -3165.281   -3228.6952   -3228.6952    245.41956    245.41956    42532.813    42532.813    63.835027    63.835027 
Loop time of 35.4295 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.439 ns/day, 9.842 hours/ns, 28.225 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    | 35.159     | 35.159     | 35.159     |   0.0 | 99.24
Neigh   | 0.14649    | 0.14649    | 0.14649    |   0.0 |  0.41
Comm    | 0.022688   | 0.022688   | 0.022688   |   0.0 |  0.06
Output  | 3.12e-05   | 3.12e-05   | 3.12e-05   |   0.0 |  0.00
Modify  | 0.091841   | 0.091841   | 0.091841   |   0.0 |  0.26
Other   |            | 0.00993    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3118.00 ave        3118 max        3118 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:      119092.0 ave      119092 max      119092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119092
Ave neighs/atom = 59.546000
Neighbor list builds = 21
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 = 253.487343257337, Press = 0.2607138401801
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000    -3165.281    -3165.281   -3228.6952   -3228.6952    245.41956    245.41956    42532.813    42532.813    63.835027    63.835027 
   23000   -3162.6207   -3162.6207   -3228.3778   -3228.3778     254.4869     254.4869    42470.875    42470.875    313.07686    313.07686 
Loop time of 36.0319 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.398 ns/day, 10.009 hours/ns, 27.753 timesteps/s
78.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.732     | 35.732     | 35.732     |   0.0 | 99.17
Neigh   | 0.13547    | 0.13547    | 0.13547    |   0.0 |  0.38
Comm    | 0.022937   | 0.022937   | 0.022937   |   0.0 |  0.06
Output  | 2.54e-05   | 2.54e-05   | 2.54e-05   |   0.0 |  0.00
Modify  | 0.13104    | 0.13104    | 0.13104    |   0.0 |  0.36
Other   |            | 0.01067    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3174.00 ave        3174 max        3174 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:      119212.0 ave      119212 max      119212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119212
Ave neighs/atom = 59.606000
Neighbor list builds = 21
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 = 253.529901779134, Press = 0.701587578722943
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -3162.6207   -3162.6207   -3228.3778   -3228.3778     254.4869     254.4869    42470.875    42470.875    313.07686    313.07686 
   24000   -3162.7325   -3162.7325    -3226.519    -3226.519     246.8605     246.8605    42717.676    42717.676   -374.27496   -374.27496 
Loop time of 34.2141 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.525 ns/day, 9.504 hours/ns, 29.228 timesteps/s
82.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.944     | 33.944     | 33.944     |   0.0 | 99.21
Neigh   | 0.1038     | 0.1038     | 0.1038     |   0.0 |  0.30
Comm    | 0.022585   | 0.022585   | 0.022585   |   0.0 |  0.07
Output  | 2.96e-05   | 2.96e-05   | 2.96e-05   |   0.0 |  0.00
Modify  | 0.13363    | 0.13363    | 0.13363    |   0.0 |  0.39
Other   |            | 0.01001    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3175.00 ave        3175 max        3175 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:      119008.0 ave      119008 max      119008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119008
Ave neighs/atom = 59.504000
Neighbor list builds = 21
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 = 253.529650847922, Press = 2.17842202575272
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -3162.7325   -3162.7325    -3226.519    -3226.519     246.8605     246.8605    42717.676    42717.676   -374.27496   -374.27496 
   25000   -3166.8195   -3166.8195   -3231.1192   -3231.1192    248.84638    248.84638    42558.566    42558.566   -157.78267   -157.78267 
Loop time of 33.8568 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.552 ns/day, 9.405 hours/ns, 29.536 timesteps/s
83.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.549     | 33.549     | 33.549     |   0.0 | 99.09
Neigh   | 0.1441     | 0.1441     | 0.1441     |   0.0 |  0.43
Comm    | 0.022547   | 0.022547   | 0.022547   |   0.0 |  0.07
Output  | 3.03e-05   | 3.03e-05   | 3.03e-05   |   0.0 |  0.00
Modify  | 0.13091    | 0.13091    | 0.13091    |   0.0 |  0.39
Other   |            | 0.009922   |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3156.00 ave        3156 max        3156 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:      119080.0 ave      119080 max      119080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119080
Ave neighs/atom = 59.540000
Neighbor list builds = 21
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 = 253.445735046751, Press = -0.0775582401627283
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -3166.8195   -3166.8195   -3231.1192   -3231.1192    248.84638    248.84638    42558.566    42558.566   -157.78267   -157.78267 
   26000   -3163.7475   -3163.7475   -3228.6345   -3228.6345     251.1195     251.1195    42538.737    42538.737    68.176154    68.176154 
Loop time of 31.4162 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.750 ns/day, 8.727 hours/ns, 31.831 timesteps/s
89.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.168     | 31.168     | 31.168     |   0.0 | 99.21
Neigh   | 0.1039     | 0.1039     | 0.1039     |   0.0 |  0.33
Comm    | 0.022684   | 0.022684   | 0.022684   |   0.0 |  0.07
Output  | 3.1e-05    | 3.1e-05    | 3.1e-05    |   0.0 |  0.00
Modify  | 0.11141    | 0.11141    | 0.11141    |   0.0 |  0.35
Other   |            | 0.009895   |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3148.00 ave        3148 max        3148 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:      119136.0 ave      119136 max      119136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119136
Ave neighs/atom = 59.568000
Neighbor list builds = 21
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 = 253.394026473066, Press = 1.11241864980434
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -3163.7475   -3163.7475   -3228.6345   -3228.6345     251.1195     251.1195    42538.737    42538.737    68.176154    68.176154 
   27000   -3167.2996   -3167.2996    -3231.632    -3231.632     248.9731     248.9731    42517.859    42517.859    -49.10879    -49.10879 
Loop time of 30.3523 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.847 ns/day, 8.431 hours/ns, 32.946 timesteps/s
92.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.105     | 30.105     | 30.105     |   0.0 | 99.18
Neigh   | 0.10212    | 0.10212    | 0.10212    |   0.0 |  0.34
Comm    | 0.023178   | 0.023178   | 0.023178   |   0.0 |  0.08
Output  | 2.97e-05   | 2.97e-05   | 2.97e-05   |   0.0 |  0.00
Modify  | 0.11234    | 0.11234    | 0.11234    |   0.0 |  0.37
Other   |            | 0.009792   |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3146.00 ave        3146 max        3146 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:      119094.0 ave      119094 max      119094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119094
Ave neighs/atom = 59.547000
Neighbor list builds = 21
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 = 253.330571271484, Press = 0.969796405871802
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -3167.2996   -3167.2996    -3231.632    -3231.632     248.9731     248.9731    42517.859    42517.859    -49.10879    -49.10879 
   28000   -3165.5554   -3165.5554   -3228.8184   -3228.8184    244.83452    244.83452    42389.442    42389.442     414.8918     414.8918 
Loop time of 30.5809 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.825 ns/day, 8.495 hours/ns, 32.700 timesteps/s
91.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.351     | 30.351     | 30.351     |   0.0 | 99.25
Neigh   | 0.1061     | 0.1061     | 0.1061     |   0.0 |  0.35
Comm    | 0.022748   | 0.022748   | 0.022748   |   0.0 |  0.07
Output  | 3.21e-05   | 3.21e-05   | 3.21e-05   |   0.0 |  0.00
Modify  | 0.090802   | 0.090802   | 0.090802   |   0.0 |  0.30
Other   |            | 0.009819   |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3148.00 ave        3148 max        3148 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:      119282.0 ave      119282 max      119282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119282
Ave neighs/atom = 59.641000
Neighbor list builds = 21
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 = 253.291913697064, Press = 0.206526599784345
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -3165.5554   -3165.5554   -3228.8184   -3228.8184    244.83452    244.83452    42389.442    42389.442     414.8918     414.8918 
   29000   -3161.3483   -3161.3483   -3228.9633   -3228.9633    261.67709    261.67709    42599.711    42599.711    -85.99491    -85.99491 
Loop time of 29.5524 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.924 ns/day, 8.209 hours/ns, 33.838 timesteps/s
95.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.301     | 29.301     | 29.301     |   0.0 | 99.15
Neigh   | 0.10801    | 0.10801    | 0.10801    |   0.0 |  0.37
Comm    | 0.042375   | 0.042375   | 0.042375   |   0.0 |  0.14
Output  | 3.16e-05   | 3.16e-05   | 3.16e-05   |   0.0 |  0.00
Modify  | 0.091333   | 0.091333   | 0.091333   |   0.0 |  0.31
Other   |            | 0.009931   |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3123.00 ave        3123 max        3123 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:      119116.0 ave      119116 max      119116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119116
Ave neighs/atom = 59.558000
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.384087011197, Press = 2.21351876380689
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -3161.3483   -3161.3483   -3228.9633   -3228.9633    261.67709    261.67709    42599.711    42599.711    -85.99491    -85.99491 
   30000    -3165.549    -3165.549   -3229.6776   -3229.6776    248.18429    248.18429    42626.626    42626.626   -334.34178   -334.34178 
Loop time of 30.5979 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.824 ns/day, 8.499 hours/ns, 32.682 timesteps/s
91.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.349     | 30.349     | 30.349     |   0.0 | 99.19
Neigh   | 0.1256     | 0.1256     | 0.1256     |   0.0 |  0.41
Comm    | 0.022675   | 0.022675   | 0.022675   |   0.0 |  0.07
Output  | 3.13e-05   | 3.13e-05   | 3.13e-05   |   0.0 |  0.00
Modify  | 0.090897   | 0.090897   | 0.090897   |   0.0 |  0.30
Other   |            | 0.01005    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3155.00 ave        3155 max        3155 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:      119042.0 ave      119042 max      119042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119042
Ave neighs/atom = 59.521000
Neighbor list builds = 21
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 = 253.313239927932, Press = -0.747671076367129
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000    -3165.549    -3165.549   -3229.6776   -3229.6776    248.18429    248.18429    42626.626    42626.626   -334.34178   -334.34178 
   31000   -3163.7935   -3163.7935   -3228.3371   -3228.3371    249.79032    249.79032    42478.292    42478.292    277.28832    277.28832 
Loop time of 31.5105 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.742 ns/day, 8.753 hours/ns, 31.735 timesteps/s
89.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.26      | 31.26      | 31.26      |   0.0 | 99.20
Neigh   | 0.10693    | 0.10693    | 0.10693    |   0.0 |  0.34
Comm    | 0.022815   | 0.022815   | 0.022815   |   0.0 |  0.07
Output  | 3.16e-05   | 3.16e-05   | 3.16e-05   |   0.0 |  0.00
Modify  | 0.091047   | 0.091047   | 0.091047   |   0.0 |  0.29
Other   |            | 0.02996    |            |       |  0.10

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3114.00 ave        3114 max        3114 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:      119110.0 ave      119110 max      119110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119110
Ave neighs/atom = 59.555000
Neighbor list builds = 21
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 = 253.253807897453, Press = 0.645149137011709
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -3163.7935   -3163.7935   -3228.3371   -3228.3371    249.79032    249.79032    42478.292    42478.292    277.28832    277.28832 
   32000    -3163.162    -3163.162   -3229.3385   -3229.3385    256.10979    256.10979    42592.597    42592.597   -105.87188   -105.87188 
Loop time of 31.4958 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.743 ns/day, 8.749 hours/ns, 31.750 timesteps/s
89.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.205     | 31.205     | 31.205     |   0.0 | 99.08
Neigh   | 0.097884   | 0.097884   | 0.097884   |   0.0 |  0.31
Comm    | 0.032527   | 0.032527   | 0.032527   |   0.0 |  0.10
Output  | 3.18e-05   | 3.18e-05   | 3.18e-05   |   0.0 |  0.00
Modify  | 0.15094    | 0.15094    | 0.15094    |   0.0 |  0.48
Other   |            | 0.009887   |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3166.00 ave        3166 max        3166 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:      119102.0 ave      119102 max      119102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119102
Ave neighs/atom = 59.551000
Neighbor list builds = 20
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 = 253.286245207675, Press = 0.383878545267822
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000    -3163.162    -3163.162   -3229.3385   -3229.3385    256.10979    256.10979    42592.597    42592.597   -105.87188   -105.87188 
   33000   -3166.7949   -3166.7949   -3229.6886   -3229.6886    243.40514    243.40514    42466.949    42466.949    147.77796    147.77796 
Loop time of 30.0704 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.873 ns/day, 8.353 hours/ns, 33.255 timesteps/s
93.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.833     | 29.833     | 29.833     |   0.0 | 99.21
Neigh   | 0.1071     | 0.1071     | 0.1071     |   0.0 |  0.36
Comm    | 0.022529   | 0.022529   | 0.022529   |   0.0 |  0.07
Output  | 2.4e-05    | 2.4e-05    | 2.4e-05    |   0.0 |  0.00
Modify  | 0.097379   | 0.097379   | 0.097379   |   0.0 |  0.32
Other   |            | 0.009863   |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3141.00 ave        3141 max        3141 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:      119190.0 ave      119190 max      119190 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119190
Ave neighs/atom = 59.595000
Neighbor list builds = 21
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 = 253.239083681081, Press = 0.475046098537372
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -3166.7949   -3166.7949   -3229.6886   -3229.6886    243.40514    243.40514    42466.949    42466.949    147.77796    147.77796 
   34000   -3163.2258   -3163.2258   -3228.8019   -3228.8019    253.78611    253.78611    42666.183    42666.183   -268.83969   -268.83969 
Loop time of 31.2029 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.769 ns/day, 8.667 hours/ns, 32.048 timesteps/s
90.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.928     | 30.928     | 30.928     |   0.0 | 99.12
Neigh   | 0.10754    | 0.10754    | 0.10754    |   0.0 |  0.34
Comm    | 0.025427   | 0.025427   | 0.025427   |   0.0 |  0.08
Output  | 3.12e-05   | 3.12e-05   | 3.12e-05   |   0.0 |  0.00
Modify  | 0.1318     | 0.1318     | 0.1318     |   0.0 |  0.42
Other   |            | 0.01004    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3160.00 ave        3160 max        3160 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:      119056.0 ave      119056 max      119056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119056
Ave neighs/atom = 59.528000
Neighbor list builds = 20
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 = 253.205090062547, Press = 0.579882713272536
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -3163.2258   -3163.2258   -3228.8019   -3228.8019    253.78611    253.78611    42666.183    42666.183   -268.83969   -268.83969 
   35000   -3163.9272   -3163.9272   -3229.7754   -3229.7754    254.83961    254.83961    42432.889    42432.889    350.80613    350.80613 
Loop time of 29.9002 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.890 ns/day, 8.306 hours/ns, 33.445 timesteps/s
94.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.682     | 29.682     | 29.682     |   0.0 | 99.27
Neigh   | 0.094851   | 0.094851   | 0.094851   |   0.0 |  0.32
Comm    | 0.022446   | 0.022446   | 0.022446   |   0.0 |  0.08
Output  | 3.04e-05   | 3.04e-05   | 3.04e-05   |   0.0 |  0.00
Modify  | 0.090732   | 0.090732   | 0.090732   |   0.0 |  0.30
Other   |            | 0.009874   |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3114.00 ave        3114 max        3114 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:      119156.0 ave      119156 max      119156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119156
Ave neighs/atom = 59.578000
Neighbor list builds = 20
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
42549.3426069191

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0