# 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 3.613315634429455*${_u_distance}
variable latticeconst_converted equal 3.613315634429455*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61331563442945
Lattice spacing in x,y,z = 3.6133156 3.6133156 3.6133156
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 (36.133156 36.133156 36.133156)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

kim_interactions Cu
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_LeeShim_2004_NiCu__MO_409065472403_000
pair_coeff * * Cu
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47175.6291336593    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6291336593/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6291336593/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6291336593/(1*1*${_u_distance})
variable      V0_metal equal 47175.6291336593/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47175.6291336593*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47175.6291336593 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
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -14029.144   -14029.144       -14160       -14160       253.15       253.15    47175.629    47175.629    2962.7617    2962.7617 
    1000   -13891.154   -13891.154   -14025.485   -14025.485    259.87077    259.87077    47819.315    47819.315    442.31471    442.31471 
Loop time of 49.7999 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.735 ns/day, 13.833 hours/ns, 20.080 timesteps/s
84.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.529     | 49.529     | 49.529     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03942    | 0.03942    | 0.03942    |   0.0 |  0.08
Output  | 4.33e-05   | 4.33e-05   | 4.33e-05   |   0.0 |  0.00
Modify  | 0.2124     | 0.2124     | 0.2124     |   0.0 |  0.43
Other   |            | 0.01945    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      312000.0 ave      312000 max      312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78.000000
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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13891.154   -13891.154   -14025.485   -14025.485    259.87077    259.87077    47819.315    47819.315    442.31471    442.31471 
    2000   -13900.169   -13900.169   -14032.673   -14032.673    256.33861    256.33861    47811.972    47811.972   -61.728914   -61.728914 
Loop time of 56.6233 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.526 ns/day, 15.729 hours/ns, 17.661 timesteps/s
78.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.323     | 56.323     | 56.323     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040209   | 0.040209   | 0.040209   |   0.0 |  0.07
Output  | 5.17e-05   | 5.17e-05   | 5.17e-05   |   0.0 |  0.00
Modify  | 0.24044    | 0.24044    | 0.24044    |   0.0 |  0.42
Other   |            | 0.01996    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311486.0 ave      311486 max      311486 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311486
Ave neighs/atom = 77.871500
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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13900.169   -13900.169   -14032.673   -14032.673    256.33861    256.33861    47811.972    47811.972   -61.728914   -61.728914 
    3000   -13897.662   -13897.662   -14031.622   -14031.622    259.15446    259.15446    47835.404    47835.404   -463.39869   -463.39869 
Loop time of 52.8749 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.634 ns/day, 14.687 hours/ns, 18.913 timesteps/s
84.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.623     | 52.623     | 52.623     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040009   | 0.040009   | 0.040009   |   0.0 |  0.08
Output  | 5.03e-05   | 5.03e-05   | 5.03e-05   |   0.0 |  0.00
Modify  | 0.19223    | 0.19223    | 0.19223    |   0.0 |  0.36
Other   |            | 0.0197     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311608.0 ave      311608 max      311608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311608
Ave neighs/atom = 77.902000
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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13897.662   -13897.662   -14031.622   -14031.622    259.15446    259.15446    47835.404    47835.404   -463.39869   -463.39869 
    4000   -13897.892   -13897.892   -14028.238   -14028.238    252.16278    252.16278     47854.41     47854.41   -787.92374   -787.92374 
Loop time of 54.3477 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.590 ns/day, 15.097 hours/ns, 18.400 timesteps/s
81.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.091     | 54.091     | 54.091     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040089   | 0.040089   | 0.040089   |   0.0 |  0.07
Output  | 4.89e-05   | 4.89e-05   | 4.89e-05   |   0.0 |  0.00
Modify  | 0.19741    | 0.19741    | 0.19741    |   0.0 |  0.36
Other   |            | 0.01966    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311556.0 ave      311556 max      311556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311556
Ave neighs/atom = 77.889000
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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13897.892   -13897.892   -14028.238   -14028.238    252.16278    252.16278     47854.41     47854.41   -787.92374   -787.92374 
    5000   -13900.495   -13900.495   -14027.377   -14027.377    245.46265    245.46265    47857.258    47857.258   -765.09354   -765.09354 
Loop time of 56.0165 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.542 ns/day, 15.560 hours/ns, 17.852 timesteps/s
79.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.784     | 55.784     | 55.784     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046526   | 0.046526   | 0.046526   |   0.0 |  0.08
Output  | 3.67e-05   | 3.67e-05   | 3.67e-05   |   0.0 |  0.00
Modify  | 0.16378    | 0.16378    | 0.16378    |   0.0 |  0.29
Other   |            | 0.02235    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311446.0 ave      311446 max      311446 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311446
Ave neighs/atom = 77.861500
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 = 254.404964434865, Press = -50.0284585894345
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13900.495   -13900.495   -14027.377   -14027.377    245.46265    245.46265    47857.258    47857.258   -765.09354   -765.09354 
    6000   -13895.302   -13895.302    -14030.37    -14030.37    261.29721    261.29721    47874.139    47874.139   -1380.0525   -1380.0525 
Loop time of 58.5916 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.475 ns/day, 16.275 hours/ns, 17.067 timesteps/s
76.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.331     | 58.331     | 58.331     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045588   | 0.045588   | 0.045588   |   0.0 |  0.08
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.19245    | 0.19245    | 0.19245    |   0.0 |  0.33
Other   |            | 0.0225     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311548.0 ave      311548 max      311548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311548
Ave neighs/atom = 77.887000
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 = 252.675427019066, Press = 10.9561410683278
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13895.302   -13895.302    -14030.37    -14030.37    261.29721    261.29721    47874.139    47874.139   -1380.0525   -1380.0525 
    7000   -13900.818   -13900.818   -14030.162   -14030.162    250.22521    250.22521    47860.016    47860.016   -1100.7329   -1100.7329 
Loop time of 54.8016 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.577 ns/day, 15.223 hours/ns, 18.248 timesteps/s
81.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.507     | 54.507     | 54.507     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080348   | 0.080348   | 0.080348   |   0.0 |  0.15
Output  | 3.78e-05   | 3.78e-05   | 3.78e-05   |   0.0 |  0.00
Modify  | 0.19484    | 0.19484    | 0.19484    |   0.0 |  0.36
Other   |            | 0.01973    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311596.0 ave      311596 max      311596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311596
Ave neighs/atom = 77.899000
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 = 253.062926436546, Press = 8.16225674302209
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13900.818   -13900.818   -14030.162   -14030.162    250.22521    250.22521    47860.016    47860.016   -1100.7329   -1100.7329 
    8000   -13899.619   -13899.619   -14028.371   -14028.371    249.08023    249.08023    47857.003    47857.003   -844.14047   -844.14047 
Loop time of 56.7986 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.521 ns/day, 15.777 hours/ns, 17.606 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    | 56.525     | 56.525     | 56.525     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065209   | 0.065209   | 0.065209   |   0.0 |  0.11
Output  | 3.73e-05   | 3.73e-05   | 3.73e-05   |   0.0 |  0.00
Modify  | 0.18908    | 0.18908    | 0.18908    |   0.0 |  0.33
Other   |            | 0.01964    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311570.0 ave      311570 max      311570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311570
Ave neighs/atom = 77.892500
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 = 253.076892127582, Press = 9.71578375869569
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13899.619   -13899.619   -14028.371   -14028.371    249.08023    249.08023    47857.003    47857.003   -844.14047   -844.14047 
    9000   -13894.193   -13894.193   -14025.313   -14025.313    253.66064    253.66064    47851.931    47851.931   -210.61495   -210.61495 
Loop time of 55.4195 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.559 ns/day, 15.394 hours/ns, 18.044 timesteps/s
80.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.183     | 55.183     | 55.183     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03998    | 0.03998    | 0.03998    |   0.0 |  0.07
Output  | 4.3e-05    | 4.3e-05    | 4.3e-05    |   0.0 |  0.00
Modify  | 0.1772     | 0.1772     | 0.1772     |   0.0 |  0.32
Other   |            | 0.01954    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311442.0 ave      311442 max      311442 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311442
Ave neighs/atom = 77.860500
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 = 253.34249416112, Press = 8.70241776764042
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13894.193   -13894.193   -14025.313   -14025.313    253.66064    253.66064    47851.931    47851.931   -210.61495   -210.61495 
   10000   -13896.962   -13896.962    -14026.68    -14026.68    250.94912    250.94912     47840.66     47840.66    -155.9409    -155.9409 
Loop time of 53.2735 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.622 ns/day, 14.798 hours/ns, 18.771 timesteps/s
83.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.003     | 53.003     | 53.003     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059882   | 0.059882   | 0.059882   |   0.0 |  0.11
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.191      | 0.191      | 0.191      |   0.0 |  0.36
Other   |            | 0.01985    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311548.0 ave      311548 max      311548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311548
Ave neighs/atom = 77.887000
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 = 253.253097372056, Press = 8.98708701920022
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13896.962   -13896.962    -14026.68    -14026.68    250.94912    250.94912     47840.66     47840.66    -155.9409    -155.9409 
   11000    -13900.07    -13900.07   -14029.121   -14029.121    249.65844    249.65844    47811.119    47811.119    347.91578    347.91578 
Loop time of 53.6805 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.610 ns/day, 14.911 hours/ns, 18.629 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    | 53.385     | 53.385     | 53.385     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079721   | 0.079721   | 0.079721   |   0.0 |  0.15
Output  | 3.25e-05   | 3.25e-05   | 3.25e-05   |   0.0 |  0.00
Modify  | 0.19611    | 0.19611    | 0.19611    |   0.0 |  0.37
Other   |            | 0.01974    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311500.0 ave      311500 max      311500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311500
Ave neighs/atom = 77.875000
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 = 253.050301823495, Press = 3.79463398294644
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -13900.07    -13900.07   -14029.121   -14029.121    249.65844    249.65844    47811.119    47811.119    347.91578    347.91578 
   12000   -13894.356   -13894.356   -14027.856   -14027.856    258.26533    258.26533    47817.166    47817.166    554.51378    554.51378 
Loop time of 51.3325 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.683 ns/day, 14.259 hours/ns, 19.481 timesteps/s
86.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.104     | 51.104     | 51.104     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039747   | 0.039747   | 0.039747   |   0.0 |  0.08
Output  | 3.72e-05   | 3.72e-05   | 3.72e-05   |   0.0 |  0.00
Modify  | 0.16906    | 0.16906    | 0.16906    |   0.0 |  0.33
Other   |            | 0.01957    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311522.0 ave      311522 max      311522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311522
Ave neighs/atom = 77.880500
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 = 253.121102190803, Press = 2.24809903337089
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13894.356   -13894.356   -14027.856   -14027.856    258.26533    258.26533    47817.166    47817.166    554.51378    554.51378 
   13000   -13899.103   -13899.103   -14029.904   -14029.904    253.04387    253.04387    47778.239    47778.239    1272.7937    1272.7937 
Loop time of 54.3066 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.591 ns/day, 15.085 hours/ns, 18.414 timesteps/s
81.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.031     | 54.031     | 54.031     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039566   | 0.039566   | 0.039566   |   0.0 |  0.07
Output  | 3.72e-05   | 3.72e-05   | 3.72e-05   |   0.0 |  0.00
Modify  | 0.21667    | 0.21667    | 0.21667    |   0.0 |  0.40
Other   |            | 0.01935    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311624.0 ave      311624 max      311624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311624
Ave neighs/atom = 77.906000
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 = 253.199243623874, Press = 1.40315968141844
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13899.103   -13899.103   -14029.904   -14029.904    253.04387    253.04387    47778.239    47778.239    1272.7937    1272.7937 
   14000   -13897.676   -13897.676   -14027.659   -14027.659    251.45962    251.45962    47769.824    47769.824    1708.4272    1708.4272 
Loop time of 55.0689 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.569 ns/day, 15.297 hours/ns, 18.159 timesteps/s
81.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.761     | 54.761     | 54.761     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039927   | 0.039927   | 0.039927   |   0.0 |  0.07
Output  | 3.67e-05   | 3.67e-05   | 3.67e-05   |   0.0 |  0.00
Modify  | 0.2481     | 0.2481     | 0.2481     |   0.0 |  0.45
Other   |            | 0.01978    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311604.0 ave      311604 max      311604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311604
Ave neighs/atom = 77.901000
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 = 253.407317607535, Press = -0.955626541347707
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13897.676   -13897.676   -14027.659   -14027.659    251.45962    251.45962    47769.824    47769.824    1708.4272    1708.4272 
   15000   -13898.712   -13898.712    -14029.58    -14029.58    253.17226    253.17226    47774.275    47774.275    1493.0404    1493.0404 
Loop time of 54.8977 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.574 ns/day, 15.249 hours/ns, 18.216 timesteps/s
81.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.611     | 54.611     | 54.611     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079816   | 0.079816   | 0.079816   |   0.0 |  0.15
Output  | 3.52e-05   | 3.52e-05   | 3.52e-05   |   0.0 |  0.00
Modify  | 0.18751    | 0.18751    | 0.18751    |   0.0 |  0.34
Other   |            | 0.01957    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311626.0 ave      311626 max      311626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311626
Ave neighs/atom = 77.906500
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 = 253.362237629863, Press = -1.73349277792779
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13898.712   -13898.712    -14029.58    -14029.58    253.17226    253.17226    47774.275    47774.275    1493.0404    1493.0404 
   16000   -13897.927   -13897.927    -14029.16    -14029.16    253.87958    253.87958    47801.402    47801.402    713.07366    713.07366 
Loop time of 53.4125 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.618 ns/day, 14.837 hours/ns, 18.722 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    | 53.126     | 53.126     | 53.126     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039748   | 0.039748   | 0.039748   |   0.0 |  0.07
Output  | 3.73e-05   | 3.73e-05   | 3.73e-05   |   0.0 |  0.00
Modify  | 0.20718    | 0.20718    | 0.20718    |   0.0 |  0.39
Other   |            | 0.03968    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311580.0 ave      311580 max      311580 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311580
Ave neighs/atom = 77.895000
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 = 253.356532269629, Press = -2.66192560266485
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13897.927   -13897.927    -14029.16    -14029.16    253.87958    253.87958    47801.402    47801.402    713.07366    713.07366 
   17000   -13900.903   -13900.903   -14028.277   -14028.277    246.41429    246.41429     47820.97     47820.97    209.16751    209.16751 
Loop time of 54.4635 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.586 ns/day, 15.129 hours/ns, 18.361 timesteps/s
81.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.184     | 54.184     | 54.184     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039739   | 0.039739   | 0.039739   |   0.0 |  0.07
Output  | 3.7e-05    | 3.7e-05    | 3.7e-05    |   0.0 |  0.00
Modify  | 0.18964    | 0.18964    | 0.18964    |   0.0 |  0.35
Other   |            | 0.04958    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311568.0 ave      311568 max      311568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311568
Ave neighs/atom = 77.892000
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 = 253.34524693318, Press = -1.47187170387232
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13900.903   -13900.903   -14028.277   -14028.277    246.41429    246.41429     47820.97     47820.97    209.16751    209.16751 
   18000   -13898.563   -13898.563    -14028.92    -14028.92    252.18437    252.18437    47834.388    47834.388   -220.77476   -220.77476 
Loop time of 54.8111 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.576 ns/day, 15.225 hours/ns, 18.244 timesteps/s
81.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.475     | 54.475     | 54.475     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059481   | 0.059481   | 0.059481   |   0.0 |  0.11
Output  | 4.14e-05   | 4.14e-05   | 4.14e-05   |   0.0 |  0.00
Modify  | 0.25688    | 0.25688    | 0.25688    |   0.0 |  0.47
Other   |            | 0.01938    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311554.0 ave      311554 max      311554 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311554
Ave neighs/atom = 77.888500
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 = 253.362012146381, Press = -0.465057689960249
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13898.563   -13898.563    -14028.92    -14028.92    252.18437    252.18437    47834.388    47834.388   -220.77476   -220.77476 
   19000   -13898.373   -13898.373   -14026.447   -14026.447    247.76725    247.76725    47827.656    47827.656    203.13299    203.13299 
Loop time of 53.7648 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.607 ns/day, 14.935 hours/ns, 18.600 timesteps/s
82.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.469     | 53.469     | 53.469     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08955    | 0.08955    | 0.08955    |   0.0 |  0.17
Output  | 3.76e-05   | 3.76e-05   | 3.76e-05   |   0.0 |  0.00
Modify  | 0.1868     | 0.1868     | 0.1868     |   0.0 |  0.35
Other   |            | 0.01945    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311622.0 ave      311622 max      311622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311622
Ave neighs/atom = 77.905500
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 = 253.302020950627, Press = 0.699763628148019
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13898.373   -13898.373   -14026.447   -14026.447    247.76725    247.76725    47827.656    47827.656    203.13299    203.13299 
   20000   -13900.878   -13900.878   -14029.669   -14029.669    249.15407    249.15407    47825.262    47825.262   -76.302164   -76.302164 
Loop time of 54.1396 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.596 ns/day, 15.039 hours/ns, 18.471 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    | 53.861     | 53.861     | 53.861     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06011    | 0.06011    | 0.06011    |   0.0 |  0.11
Output  | 3.67e-05   | 3.67e-05   | 3.67e-05   |   0.0 |  0.00
Modify  | 0.1983     | 0.1983     | 0.1983     |   0.0 |  0.37
Other   |            | 0.01971    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311574.0 ave      311574 max      311574 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311574
Ave neighs/atom = 77.893500
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 = 253.287123270977, Press = 0.476387017366851
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13900.878   -13900.878   -14029.669   -14029.669    249.15407    249.15407    47825.262    47825.262   -76.302164   -76.302164 
   21000   -13897.601   -13897.601   -14027.788   -14027.788    251.85599    251.85599    47815.575    47815.575    482.30354    482.30354 
Loop time of 53.3156 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.621 ns/day, 14.810 hours/ns, 18.756 timesteps/s
83.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.997     | 52.997     | 52.997     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041495   | 0.041495   | 0.041495   |   0.0 |  0.08
Output  | 7.5e-05    | 7.5e-05    | 7.5e-05    |   0.0 |  0.00
Modify  | 0.25749    | 0.25749    | 0.25749    |   0.0 |  0.48
Other   |            | 0.01951    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311656.0 ave      311656 max      311656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311656
Ave neighs/atom = 77.914000
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 = 253.222658758598, Press = 1.44676923965398
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13897.601   -13897.601   -14027.788   -14027.788    251.85599    251.85599    47815.575    47815.575    482.30354    482.30354 
   22000   -13902.554   -13902.554    -14031.74    -14031.74    249.91764    249.91764    47778.818    47778.818    1046.4067    1046.4067 
Loop time of 52.6622 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.641 ns/day, 14.628 hours/ns, 18.989 timesteps/s
84.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.363     | 52.363     | 52.363     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068755   | 0.068755   | 0.068755   |   0.0 |  0.13
Output  | 2.94e-05   | 2.94e-05   | 2.94e-05   |   0.0 |  0.00
Modify  | 0.21036    | 0.21036    | 0.21036    |   0.0 |  0.40
Other   |            | 0.01966    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311612.0 ave      311612 max      311612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311612
Ave neighs/atom = 77.903000
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 = 253.128270107862, Press = 1.68641565305275
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13902.554   -13902.554    -14031.74    -14031.74    249.91764    249.91764    47778.818    47778.818    1046.4067    1046.4067 
   23000   -13895.596   -13895.596   -14028.005   -14028.005    256.15335    256.15335    47783.993    47783.993    1364.2683    1364.2683 
Loop time of 53.2043 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.624 ns/day, 14.779 hours/ns, 18.795 timesteps/s
84.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.974     | 52.974     | 52.974     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040399   | 0.040399   | 0.040399   |   0.0 |  0.08
Output  | 4.43e-05   | 4.43e-05   | 4.43e-05   |   0.0 |  0.00
Modify  | 0.17045    | 0.17045    | 0.17045    |   0.0 |  0.32
Other   |            | 0.01948    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311646.0 ave      311646 max      311646 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311646
Ave neighs/atom = 77.911500
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 = 253.118242528281, Press = 0.99387671848007
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13895.596   -13895.596   -14028.005   -14028.005    256.15335    256.15335    47783.993    47783.993    1364.2683    1364.2683 
   24000   -13901.569   -13901.569   -14032.716   -14032.716    253.71382    253.71382    47774.695    47774.695    1053.3995    1053.3995 
Loop time of 46.9429 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.841 ns/day, 13.040 hours/ns, 21.302 timesteps/s
94.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.675     | 46.675     | 46.675     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060213   | 0.060213   | 0.060213   |   0.0 |  0.13
Output  | 3.77e-05   | 3.77e-05   | 3.77e-05   |   0.0 |  0.00
Modify  | 0.18768    | 0.18768    | 0.18768    |   0.0 |  0.40
Other   |            | 0.01973    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311568.0 ave      311568 max      311568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311568
Ave neighs/atom = 77.892000
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
47826.2023476424

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0