At line 225 of file read_write_checkpoint.f90

i have done npt run initially,which completed sucessfully.but now i want to run in nvt with restart file created in npt .but its giving me error.not able to find out where i have made the mistake

At line 225 of file read_write_checkpoint.f90 (unit = 100, file = 'npt.out.chk')
Fortran runtime error: Bad integer for item 1 in list input

1.initialnpt.inp(runsucess)
! NPT simulation
! 100 [emim+][pf6-] ion pairs at 400 K at 1 bar
! start from an equilibrated config at 300K, 1 bar, with volume = (30.2 Ang)^3

# Run_Name
npt.out
!

---

# Sim_Type
NPT_MC
!

---

# Nbr_Species
2
!

---

# VDW_Style
LJ cut_tail 14.0
!

---

# Charge_Style
coul Ewald 14.0 0.00001
!

---

# Mixing_Rule
LB
!

---

# Seed_Info
6092016 6092016
!

---

# Rcutoff_Low
1.0
!

---

# Molecule_Files
emim.mcf 50
pf6.mcf 50
!

---

# Box_Info
1
CUBIC
60
!

---

# Temperature_Info
298
!

---

# Pressure_Info
1.0
!

---

# Move_Probability_Info

# Prob_Translation
100
1.00 1.00

# Prob_Rotation
100
30.0 30.0

# Prob_Regrowth
10
0.7 0.3

# Prob_Volume
1
200


# Done_Probability_Info
!

---

# Start_Type
make_config 50 50
!

---

# Run_Type
Equilibration 90000 100
!

---

update max move size every N steps

# Average_Info
1
!

---

# Simulation_Length_Info
units sweeps
prop_freq 10
coord_freq 10
run 100
!

---

# Property_Info 1
Energy_Total
Volume
Pressure
Density
!

---

# Fragment_Files
species1/frag1/frag1.dat 1
species1/frag2/frag2.dat 2
species1/frag3/frag3.dat 3
species1/frag4/frag4.dat 4
species2/frag1/frag1.dat 5
!

---

one line per fragment

# CBMC_Info
kappa_ins 4
kappa_rot 0
kappa_dih 12
rcut_cbmc 6.5
!

---

END
2.nvt.inp(error)
! NPT simulation
! 100 [emim+][pf6-] ion pairs at 400 K at 1 bar
! start from an equilibrated config at 300K, 1 bar, with volume = (30.2 Ang)^3

# Run_Name
nvt.out
!

---

# Sim_Type
nvt_mc
!

---

# Nbr_Species
2
!

---

# VDW_Style
LJ cut_tail 14.0
!

---

# Charge_Style
coul Ewald 14.0 0.00001
!

---

# Mixing_Rule
LB
!

---

# Seed_Info
6092016 6092016
!

---

# Rcutoff_Low
1.0
!

---

# Molecule_Files
emim.mcf 50
pf6.mcf 50
!

---

# Box_Info
1
CUBIC
60
!

---

# Temperature_Info
298
!

---

# Pressure_Info
1.0
!

---

# Move_Probability_Info

# Prob_Translation
100
1.00 1.00

# Prob_Rotation
100
30.0 30.0

# Prob_Regrowth
10
0.7 0.3

# Prob_Volume
1
200


# Done_Probability_Info
!

---

# Start_Type
checkpoint npt.out.chk
!

---

# Run_Type
Production 10000 100
!

---

update max move size every N steps

# Average_Info
1
!

---

# Simulation_Length_Info
units sweeps
prop_freq 10
coord_freq 10
run 100
!

---

# Property_Info 1
Energy_Total
Volume
Pressure
Density
!

---

# Fragment_Files
species1/frag1/frag1.dat 1
species1/frag2/frag2.dat 2
species1/frag3/frag3.dat 3
species1/frag4/frag4.dat 4
species2/frag1/frag1.dat 5
!

---

one line per fragment

# CBMC_Info
kappa_ins 4
kappa_rot 0
kappa_dih 12
rcut_cbmc 6.5
!

---

END

i have done npt run initially,which completed sucessfully.but now i want to run in nvt using restart file created in npt simulation .but its giving me error.not able to find out where i have made the mistake

At line 225 of file read_write_checkpoint.f90 (unit = 100, file = 'npt.out.chk')
Fortran runtime error: Bad integer for item 1 in list input

1.initialnpt.inp(runsucess)
! NPT simulation
! 100 [emim+][pf6-] ion pairs at 400 K at 1 bar
! start from an equilibrated config at 300K, 1 bar, with volume = (30.2 Ang)^3

# Run_Name
npt.out
!
# Sim_Type
NPT_MC
!
# Nbr_Species
2
!
# VDW_Style
LJ cut_tail 14.0
!
# Charge_Style
coul Ewald 14.0 0.00001
!


# Mixing_Rule
LB
!
# Seed_Info
6092016 6092016
!
# Rcutoff_Low
1.0
!
# Molecule_Files
emim.mcf 50
pf6.mcf 50
!
# Box_Info
1
CUBIC
60
!
# Temperature_Info
298
!
# Pressure_Info
1.0
!
# Move_Probability_Info

# Prob_Translation
100
1.00 1.00

# Prob_Rotation
100
30.0 30.0

# Prob_Regrowth
10
0.7 0.3

# Prob_Volume
1
200


# Done_Probability_Info
!
# Start_Type
make_config 50 50
!
# Run_Type
Equilibration 90000 100
! update max move size every N steps

# Average_Info
1
!
# Simulation_Length_Info
units sweeps
prop_freq 10
coord_freq 10
run 100
!
# Property_Info 1
Energy_Total
Volume
Pressure
Density
!
# Fragment_Files
species1/frag1/frag1.dat 1
species1/frag2/frag2.dat 2
species1/frag3/frag3.dat 3
species1/frag4/frag4.dat 4
species2/frag1/frag1.dat 5
! one line per fragment

# CBMC_Info
kappa_ins 4
kappa_rot 0
kappa_dih 12
rcut_cbmc 6.5
!

END
2.nvt.inp(error)
! NPT simulation
! 100 [emim+][pf6-] ion pairs at 400 K at 1 bar
! start from an equilibrated config at 300K, 1 bar, with volume = (30.2 Ang)^3

# Run_Name
nvt.out
!
# Sim_Type
nvt_mc
!
# Nbr_Species
2
!
# VDW_Style
LJ cut_tail 14.0
!
# Charge_Style
coul Ewald 14.0 0.00001
!


# Mixing_Rule
LB
!
# Seed_Info
6092016 6092016
!
# Rcutoff_Low
1.0
!
# Molecule_Files
emim.mcf 50
pf6.mcf 50
!
# Box_Info
1
CUBIC
60
!
# Temperature_Info
298
!
# Pressure_Info
1.0
!
# Move_Probability_Info

# Prob_Translation
100
1.00 1.00

# Prob_Rotation
100
30.0 30.0

# Prob_Regrowth
10
0.7 0.3

# Prob_Volume
1
200


# Done_Probability_Info
!
# Start_Type
checkpoint npt.out.chk
!
# Run_Type
Production 10000 100
! update max move size every N steps

# Average_Info
1
!
# Simulation_Length_Info
units sweeps
prop_freq 10
coord_freq 10
run 100
!
# Property_Info 1
Energy_Total
Volume
Pressure
Density
!
# Fragment_Files
species1/frag1/frag1.dat 1
species1/frag2/frag2.dat 2
species1/frag3/frag3.dat 3
species1/frag4/frag4.dat 4
species2/frag1/frag1.dat 5
! one line per fragment

# CBMC_Info
kappa_ins 4
kappa_rot 0
kappa_dih 12
rcut_cbmc 6.5
!

END

This is probably related to the fact that the NPT checkpoint file contains information on the number of successful volume moves and the total number of volume moves. This information should not be present while starting an NVT simulation from a checkpoint file. A quick fix is to use the coordinates from the checkpoint file and initiate an NVT simulation.

Please refer to the Scripts/Read_Old directory for instructions on how to generate an initial configuration file from a checkpoint file.

Let us know if this fixes your issue.

in my script folder there is no directory called Read_Old
it only contains
Frag_Library_Setup
MCF_Generation
Post_Analysis