# 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 3.518474650382997*${_u_distance}
variable latticeconst_converted equal 3.518474650382997*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.518474650383
Lattice spacing in x,y,z = 3.51847 3.51847 3.51847
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.1847 35.1847 35.1847)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000650883 secs

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

kim_interactions Ni
#=== BEGIN kim_interactions ==================================
pair_style kim EAM_Dynamo_MendelevBorovikov_2020_FeNiCr__MO_922363340570_000
pair_coeff * * Ni 
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43557.5334906293    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43557.5334906293/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43557.5334906293/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43557.5334906293/(1*1*${_u_distance})
variable      V0_metal equal 43557.5334906293/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43557.5334906293*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43557.5334906293 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17231.366   -17231.366   -17382.899   -17382.899       293.15       293.15    43557.533    43557.533    3715.9586    3715.9586 
    1000   -17063.964   -17063.964    -17221.44    -17221.44    304.64734    304.64734    43939.848    43939.848   -1825.1155   -1825.1155 
Loop time of 20.0518 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.309 ns/day, 5.570 hours/ns, 49.871 timesteps/s
81.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.801     | 19.801     | 19.801     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054848   | 0.054848   | 0.054848   |   0.0 |  0.27
Output  | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 |   0.0 |  0.00
Modify  | 0.16444    | 0.16444    | 0.16444    |   0.0 |  0.82
Other   |            | 0.03151    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  800000 ave 800000 max 800000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800000
Ave neighs/atom = 200
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) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17063.964   -17063.964    -17221.44    -17221.44    304.64734    304.64734    43939.848    43939.848   -1825.1155   -1825.1155 
    2000   -17078.088   -17078.088   -17227.682   -17227.682     289.3994     289.3994    43861.024    43861.024    786.54841    786.54841 
Loop time of 21.3909 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.039 ns/day, 5.942 hours/ns, 46.749 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    | 21.111     | 21.111     | 21.111     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067265   | 0.067265   | 0.067265   |   0.0 |  0.31
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.19312    | 0.19312    | 0.19312    |   0.0 |  0.90
Other   |            | 0.01958    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  788300 ave 788300 max 788300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 788300
Ave neighs/atom = 197.075
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) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17078.088   -17078.088   -17227.682   -17227.682     289.3994     289.3994    43861.024    43861.024    786.54841    786.54841 
    3000   -17071.722   -17071.722   -17222.368   -17222.368    291.43391    291.43391    43867.084    43867.084    1043.7712    1043.7712 
Loop time of 22.2218 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.888 ns/day, 6.173 hours/ns, 45.001 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    | 21.952     | 21.952     | 21.952     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053737   | 0.053737   | 0.053737   |   0.0 |  0.24
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.19637    | 0.19637    | 0.19637    |   0.0 |  0.88
Other   |            | 0.0193     |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  789798 ave 789798 max 789798 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 789798
Ave neighs/atom = 197.45
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) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17071.722   -17071.722   -17222.368   -17222.368    291.43391    291.43391    43867.084    43867.084    1043.7712    1043.7712 
    4000   -17073.422   -17073.422   -17231.953   -17231.953    306.68999    306.68999     43886.12     43886.12   -457.65995   -457.65995 
Loop time of 21.6745 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.986 ns/day, 6.021 hours/ns, 46.137 timesteps/s
78.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.394     | 21.394     | 21.394     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053928   | 0.053928   | 0.053928   |   0.0 |  0.25
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.20724    | 0.20724    | 0.20724    |   0.0 |  0.96
Other   |            | 0.0195     |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  789702 ave 789702 max 789702 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 789702
Ave neighs/atom = 197.425
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) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17073.422   -17073.422   -17231.953   -17231.953    306.68999    306.68999     43886.12     43886.12   -457.65995   -457.65995 
    5000   -17073.709   -17073.709    -17227.01    -17227.01    296.57104    296.57104    43864.331    43864.331    734.74239    734.74239 
Loop time of 20.4513 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.225 ns/day, 5.681 hours/ns, 48.897 timesteps/s
81.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.194     | 20.194     | 20.194     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05353    | 0.05353    | 0.05353    |   0.0 |  0.26
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.18458    | 0.18458    | 0.18458    |   0.0 |  0.90
Other   |            | 0.01917    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  789698 ave 789698 max 789698 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 789698
Ave neighs/atom = 197.424
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 = 293.016877913442, Press = -365.140513613284
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17073.709   -17073.709    -17227.01    -17227.01    296.57104    296.57104    43864.331    43864.331    734.74239    734.74239 
    6000   -17073.479   -17073.479   -17226.098   -17226.098    295.25087    295.25087    43923.954    43923.954   -1739.6412   -1739.6412 
Loop time of 22.5353 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.834 ns/day, 6.260 hours/ns, 44.375 timesteps/s
74.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.227     | 22.227     | 22.227     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088788   | 0.088788   | 0.088788   |   0.0 |  0.39
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.19989    | 0.19989    | 0.19989    |   0.0 |  0.89
Other   |            | 0.01914    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  789554 ave 789554 max 789554 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 789554
Ave neighs/atom = 197.388
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.610387904893, Press = 5.13179474679459
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17073.479   -17073.479   -17226.098   -17226.098    295.25087    295.25087    43923.954    43923.954   -1739.6412   -1739.6412 
    7000   -17076.514   -17076.514   -17227.109   -17227.109    291.33459    291.33459    43827.877    43827.877    2437.2087    2437.2087 
Loop time of 21.363 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.044 ns/day, 5.934 hours/ns, 46.810 timesteps/s
79.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.019     | 21.019     | 21.019     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067873   | 0.067873   | 0.067873   |   0.0 |  0.32
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.24221    | 0.24221    | 0.24221    |   0.0 |  1.13
Other   |            | 0.03402    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  788390 ave 788390 max 788390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 788390
Ave neighs/atom = 197.097
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 = 293.122711512173, Press = -18.633445484448
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17076.514   -17076.514   -17227.109   -17227.109    291.33459    291.33459    43827.877    43827.877    2437.2087    2437.2087 
    8000   -17073.513   -17073.513   -17224.824   -17224.824    292.72138    292.72138    43909.025    43909.025   -1158.7465   -1158.7465 
Loop time of 22.1284 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.904 ns/day, 6.147 hours/ns, 45.191 timesteps/s
74.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.847     | 21.847     | 21.847     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070627   | 0.070627   | 0.070627   |   0.0 |  0.32
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.192      | 0.192      | 0.192      |   0.0 |  0.87
Other   |            | 0.01906    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  789752 ave 789752 max 789752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 789752
Ave neighs/atom = 197.438
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 = 293.024543525574, Press = -8.66520397352697
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17073.513   -17073.513   -17224.824   -17224.824    292.72138    292.72138    43909.025    43909.025   -1158.7465   -1158.7465 
    9000   -17075.044   -17075.044   -17228.382   -17228.382    296.64312    296.64312    43878.336    43878.336    78.910611    78.910611 
Loop time of 21.7164 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.979 ns/day, 6.032 hours/ns, 46.048 timesteps/s
77.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.428     | 21.428     | 21.428     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067777   | 0.067777   | 0.067777   |   0.0 |  0.31
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.20109    | 0.20109    | 0.20109    |   0.0 |  0.93
Other   |            | 0.01929    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  788506 ave 788506 max 788506 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 788506
Ave neighs/atom = 197.126
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.702024169616, Press = -5.70125051036788
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17075.044   -17075.044   -17228.382   -17228.382    296.64312    296.64312    43878.336    43878.336    78.910611    78.910611 
   10000   -17074.438   -17074.438   -17224.224   -17224.224    289.76958    289.76958    43888.737    43888.737   -30.503724   -30.503724 
Loop time of 21.5324 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.013 ns/day, 5.981 hours/ns, 46.442 timesteps/s
77.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.224     | 21.224     | 21.224     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053657   | 0.053657   | 0.053657   |   0.0 |  0.25
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.20973    | 0.20973    | 0.20973    |   0.0 |  0.97
Other   |            | 0.04535    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  789522 ave 789522 max 789522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 789522
Ave neighs/atom = 197.381
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 = 293.153149957847, Press = -10.9068187455322
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17074.438   -17074.438   -17224.224   -17224.224    289.76958    289.76958    43888.737    43888.737   -30.503724   -30.503724 
   11000   -17072.157   -17072.157   -17223.322   -17223.322    292.43885    292.43885    43863.959    43863.959    1251.0672    1251.0672 
Loop time of 21.7959 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.964 ns/day, 6.054 hours/ns, 45.880 timesteps/s
76.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.51      | 21.51      | 21.51      |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053886   | 0.053886   | 0.053886   |   0.0 |  0.25
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.21253    | 0.21253    | 0.21253    |   0.0 |  0.98
Other   |            | 0.01952    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  788950 ave 788950 max 788950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 788950
Ave neighs/atom = 197.238
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 = 293.241606758546, Press = 2.87284396360773
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17072.157   -17072.157   -17223.322   -17223.322    292.43885    292.43885    43863.959    43863.959    1251.0672    1251.0672 
   12000   -17077.424   -17077.424   -17229.678   -17229.678    294.54644    294.54644     43888.15     43888.15   -217.24185   -217.24185 
Loop time of 20.6125 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.192 ns/day, 5.726 hours/ns, 48.514 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    | 20.337     | 20.337     | 20.337     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053961   | 0.053961   | 0.053961   |   0.0 |  0.26
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.20279    | 0.20279    | 0.20279    |   0.0 |  0.98
Other   |            | 0.01917    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  788940 ave 788940 max 788940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 788940
Ave neighs/atom = 197.235
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 = 293.409778350014, Press = -9.8734871307622
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17077.424   -17077.424   -17229.678   -17229.678    294.54644    294.54644     43888.15     43888.15   -217.24185   -217.24185 
   13000   -17076.403   -17076.403   -17226.826   -17226.826    291.00474    291.00474    43868.065    43868.065    718.24069    718.24069 
Loop time of 21.7577 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.971 ns/day, 6.044 hours/ns, 45.961 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    | 21.452     | 21.452     | 21.452     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082701   | 0.082701   | 0.082701   |   0.0 |  0.38
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.19103    | 0.19103    | 0.19103    |   0.0 |  0.88
Other   |            | 0.03163    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  789720 ave 789720 max 789720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 789720
Ave neighs/atom = 197.43
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 = 293.290595809058, Press = 0.863018671192897
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17076.403   -17076.403   -17226.826   -17226.826    291.00474    291.00474    43868.065    43868.065    718.24069    718.24069 
   14000   -17069.979   -17069.979   -17223.525   -17223.525    297.04614    297.04614    43904.484    43904.484   -836.68088   -836.68088 
Loop time of 20.8763 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.139 ns/day, 5.799 hours/ns, 47.901 timesteps/s
80.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.61      | 20.61      | 20.61      |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06808    | 0.06808    | 0.06808    |   0.0 |  0.33
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.17358    | 0.17358    | 0.17358    |   0.0 |  0.83
Other   |            | 0.02457    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  789630 ave 789630 max 789630 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 789630
Ave neighs/atom = 197.407
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 = 293.240550039128, Press = -6.15386276895164
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17069.979   -17069.979   -17223.525   -17223.525    297.04614    297.04614    43904.484    43904.484   -836.68088   -836.68088 
   15000   -17073.803   -17073.803   -17224.675   -17224.675    291.87313    291.87313    43889.216    43889.216   -70.348668   -70.348668 
Loop time of 20.0903 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.301 ns/day, 5.581 hours/ns, 49.775 timesteps/s
83.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.808     | 19.808     | 19.808     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066225   | 0.066225   | 0.066225   |   0.0 |  0.33
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.19627    | 0.19627    | 0.19627    |   0.0 |  0.98
Other   |            | 0.01931    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  788512 ave 788512 max 788512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 788512
Ave neighs/atom = 197.128
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 = 293.336821698995, Press = -1.48149312319029
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17073.803   -17073.803   -17224.675   -17224.675    291.87313    291.87313    43889.216    43889.216   -70.348668   -70.348668 
   16000   -17076.603   -17076.603   -17227.466   -17227.466    291.85448    291.85448     43850.03     43850.03    1753.2564    1753.2564 
Loop time of 20.4474 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.225 ns/day, 5.680 hours/ns, 48.906 timesteps/s
81.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.187     | 20.187     | 20.187     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053789   | 0.053789   | 0.053789   |   0.0 |  0.26
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.18769    | 0.18769    | 0.18769    |   0.0 |  0.92
Other   |            | 0.01902    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  788902 ave 788902 max 788902 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 788902
Ave neighs/atom = 197.226
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 = 293.269350684565, Press = -2.43356962839255
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17076.603   -17076.603   -17227.466   -17227.466    291.85448    291.85448     43850.03     43850.03    1753.2564    1753.2564 
   17000   -17078.341   -17078.341   -17227.144   -17227.144    287.86925    287.86925    43936.995    43936.995   -2682.4747   -2682.4747 
Loop time of 22.9665 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.762 ns/day, 6.380 hours/ns, 43.542 timesteps/s
73.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.646     | 22.646     | 22.646     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076294   | 0.076294   | 0.076294   |   0.0 |  0.33
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.22506    | 0.22506    | 0.22506    |   0.0 |  0.98
Other   |            | 0.01925    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  789568 ave 789568 max 789568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 789568
Ave neighs/atom = 197.392
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 = 293.227862051915, Press = -3.39349198782369
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17078.341   -17078.341   -17227.144   -17227.144    287.86925    287.86925    43936.995    43936.995   -2682.4747   -2682.4747 
   18000   -17071.654   -17071.654   -17222.389   -17222.389    291.60799    291.60799    43870.929    43870.929    1128.8269    1128.8269 
Loop time of 20.9116 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.132 ns/day, 5.809 hours/ns, 47.820 timesteps/s
79.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.59      | 20.59      | 20.59      |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06755    | 0.06755    | 0.06755    |   0.0 |  0.32
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.23467    | 0.23467    | 0.23467    |   0.0 |  1.12
Other   |            | 0.01917    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  788726 ave 788726 max 788726 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 788726
Ave neighs/atom = 197.181
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 = 293.220255343014, Press = 0.884596596968141
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17071.654   -17071.654   -17222.389   -17222.389    291.60799    291.60799    43870.929    43870.929    1128.8269    1128.8269 
   19000   -17074.777   -17074.777    -17225.67    -17225.67    291.91267    291.91267    43914.667    43914.667   -1229.2942   -1229.2942 
Loop time of 19.5346 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.423 ns/day, 5.426 hours/ns, 51.191 timesteps/s
86.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.262     | 19.262     | 19.262     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054257   | 0.054257   | 0.054257   |   0.0 |  0.28
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.19851    | 0.19851    | 0.19851    |   0.0 |  1.02
Other   |            | 0.01953    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  789200 ave 789200 max 789200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 789200
Ave neighs/atom = 197.3
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 = 293.352375359602, Press = -4.3683367786076
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17074.777   -17074.777    -17225.67    -17225.67    291.91267    291.91267    43914.667    43914.667   -1229.2942   -1229.2942 
   20000   -17071.862   -17071.862   -17223.334   -17223.334    293.03419    293.03419     43888.81     43888.81     9.543341     9.543341 
Loop time of 20.6549 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.183 ns/day, 5.737 hours/ns, 48.415 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    | 20.392     | 20.392     | 20.392     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079793   | 0.079793   | 0.079793   |   0.0 |  0.39
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.16362    | 0.16362    | 0.16362    |   0.0 |  0.79
Other   |            | 0.01919    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  788896 ave 788896 max 788896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 788896
Ave neighs/atom = 197.224
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 = 293.338393156202, Press = -0.400772230744949
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17071.862   -17071.862   -17223.334   -17223.334    293.03419    293.03419     43888.81     43888.81     9.543341     9.543341 
   21000   -17074.437   -17074.437   -17225.349   -17225.349    291.95039    291.95039    43906.136    43906.136   -557.60332   -557.60332 
Loop time of 19.3495 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.465 ns/day, 5.375 hours/ns, 51.681 timesteps/s
87.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.067     | 19.067     | 19.067     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066542   | 0.066542   | 0.066542   |   0.0 |  0.34
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.18371    | 0.18371    | 0.18371    |   0.0 |  0.95
Other   |            | 0.03208    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  788980 ave 788980 max 788980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 788980
Ave neighs/atom = 197.245
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 = 293.460872158704, Press = -6.43421430503614
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17074.437   -17074.437   -17225.349   -17225.349    291.95039    291.95039    43906.136    43906.136   -557.60332   -557.60332 
   22000   -17073.875   -17073.875   -17227.752   -17227.752     297.6858     297.6858    43884.632    43884.632    169.64843    169.64843 
Loop time of 19.36 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.463 ns/day, 5.378 hours/ns, 51.653 timesteps/s
85.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.083     | 19.083     | 19.083     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068927   | 0.068927   | 0.068927   |   0.0 |  0.36
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.18928    | 0.18928    | 0.18928    |   0.0 |  0.98
Other   |            | 0.01897    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  788580 ave 788580 max 788580 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 788580
Ave neighs/atom = 197.145
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 = 293.502538128196, Press = 2.88860537430032
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17073.875   -17073.875   -17227.752   -17227.752     297.6858     297.6858    43884.632    43884.632    169.64843    169.64843 
   23000   -17078.187   -17078.187   -17226.428   -17226.428    286.78272    286.78272    43873.282    43873.282    503.79956    503.79956 
Loop time of 19.0546 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.534 ns/day, 5.293 hours/ns, 52.481 timesteps/s
86.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.794     | 18.794     | 18.794     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05321    | 0.05321    | 0.05321    |   0.0 |  0.28
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.18869    | 0.18869    | 0.18869    |   0.0 |  0.99
Other   |            | 0.01904    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  789422 ave 789422 max 789422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 789422
Ave neighs/atom = 197.356
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 = 293.540906152254, Press = -3.09757027361155
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17078.187   -17078.187   -17226.428   -17226.428    286.78272    286.78272    43873.282    43873.282    503.79956    503.79956 
   24000   -17072.954   -17072.954   -17226.332   -17226.332     296.7207     296.7207    43917.198    43917.198   -1456.7987   -1456.7987 
Loop time of 19.4837 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.434 ns/day, 5.412 hours/ns, 51.325 timesteps/s
86.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.193     | 19.193     | 19.193     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080348   | 0.080348   | 0.080348   |   0.0 |  0.41
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.17742    | 0.17742    | 0.17742    |   0.0 |  0.91
Other   |            | 0.03282    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  789014 ave 789014 max 789014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 789014
Ave neighs/atom = 197.254
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 = 293.474149293324, Press = -0.633850552831301
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17072.954   -17072.954   -17226.332   -17226.332     296.7207     296.7207    43917.198    43917.198   -1456.7987   -1456.7987 
   25000   -17081.145   -17081.145   -17227.447   -17227.447    283.03096    283.03096    43863.286    43863.286    865.69886    865.69886 
Loop time of 19.3269 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.470 ns/day, 5.369 hours/ns, 51.741 timesteps/s
88.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.062     | 19.062     | 19.062     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055182   | 0.055182   | 0.055182   |   0.0 |  0.29
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.18967    | 0.18967    | 0.18967    |   0.0 |  0.98
Other   |            | 0.01993    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  788500 ave 788500 max 788500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 788500
Ave neighs/atom = 197.125
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 = 293.361159693268, Press = -0.921184753891889
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17081.145   -17081.145   -17227.447   -17227.447    283.03096    283.03096    43863.286    43863.286    865.69886    865.69886 
   26000   -17074.008   -17074.008   -17224.791   -17224.791    291.70117    291.70117     43909.25     43909.25   -913.61007   -913.61007 
Loop time of 18.8879 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.574 ns/day, 5.247 hours/ns, 52.944 timesteps/s
88.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.623     | 18.623     | 18.623     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068269   | 0.068269   | 0.068269   |   0.0 |  0.36
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.17686    | 0.17686    | 0.17686    |   0.0 |  0.94
Other   |            | 0.01979    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  789134 ave 789134 max 789134 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 789134
Ave neighs/atom = 197.284
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 = 293.311139066658, Press = -2.05389078798259
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17074.008   -17074.008   -17224.791   -17224.791    291.70117    291.70117     43909.25     43909.25   -913.61007   -913.61007 
   27000   -17077.383   -17077.383   -17227.376   -17227.376    290.17118    290.17118    43853.287    43853.287    1498.8875    1498.8875 
Loop time of 19.8268 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.358 ns/day, 5.507 hours/ns, 50.437 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    | 19.549     | 19.549     | 19.549     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06247    | 0.06247    | 0.06247    |   0.0 |  0.32
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.18281    | 0.18281    | 0.18281    |   0.0 |  0.92
Other   |            | 0.03226    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  788420 ave 788420 max 788420 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 788420
Ave neighs/atom = 197.105
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 = 293.275896790323, Press = 0.657296625391874
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17077.383   -17077.383   -17227.376   -17227.376    290.17118    290.17118    43853.287    43853.287    1498.8875    1498.8875 
   28000   -17072.678   -17072.678   -17225.526   -17225.526    295.69514    295.69514    43902.183    43902.183   -754.14776   -754.14776 
Loop time of 17.8239 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.847 ns/day, 4.951 hours/ns, 56.104 timesteps/s
93.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.581     | 17.581     | 17.581     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05405    | 0.05405    | 0.05405    |   0.0 |  0.30
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.1699     | 0.1699     | 0.1699     |   0.0 |  0.95
Other   |            | 0.01915    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  789774 ave 789774 max 789774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 789774
Ave neighs/atom = 197.444
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 = 293.332792790297, Press = -2.85765020291057
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -17072.678   -17072.678   -17225.526   -17225.526    295.69514    295.69514    43902.183    43902.183   -754.14776   -754.14776 
   29000   -17075.422   -17075.422   -17226.066   -17226.066    291.43162    291.43162    43897.909    43897.909   -845.55222   -845.55222 
Loop time of 18.8628 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.580 ns/day, 5.240 hours/ns, 53.014 timesteps/s
89.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.613     | 18.613     | 18.613     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066203   | 0.066203   | 0.066203   |   0.0 |  0.35
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.16436    | 0.16436    | 0.16436    |   0.0 |  0.87
Other   |            | 0.0195     |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  788736 ave 788736 max 788736 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 788736
Ave neighs/atom = 197.184
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
43886.5603467844

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0