VTST tools problems with vasp 6.4.0 compilation

Vasp transition state theory tools

Moderator: moderators

Post Reply
paulf
Posts: 10
Joined: Wed Feb 22, 2023 9:27 am

VTST tools problems with vasp 6.4.0 compilation

Post by paulf »

I have been running vasp 6.4.0 for a while without problems and had been running vtst tools in vasp.6.3.2. I followed the instructions under "Installation" on the vtst tools pages (the same way I had followed them for vasp.6.3.2, but I ran into a problem during compilation. In particular, the compilation stopped for dynmat (a source file that was untouched from a functional vasp.6.4.0 installation). It seems that the modifications made to the source main.F may be causing this problem. Any suggestions as to what to try next?


mpiifort -free -names lowercase -assume byterecl -w -xHOST -O2 -I/opt/intel/oneapi/mkl/2023.1.0/include/fftw -c dynmat.f90
dynmat.F(258): error #6633: The type of the actual argument differs from the type of the dummy argument. [NIOND]
NIOND,NIONPD, NTYPD,NTYPPD,IO%IU0, IO%iu6)
-----------^
dynmat.F(257): error #6631: A non-optional actual argument must be present when invoking a procedure with an explicit interface. [IU6]
CALL RD_POSCAR(LATT_CUR, T_I, DYN, &
-----------^
paulf
Posts: 10
Joined: Wed Feb 22, 2023 9:27 am

Re: VTST tools problems with vasp 6.4.0 compilation

Post by paulf »

I thought it would be prudent to add the line that the error in dynmat.F

CALL RD_POSCAR(LATT_CUR, T_I, DYN, &
NIOND,NIONPD, NTYPD,NTYPPD,IO%IU0, IO%iu6)


The corresponding line (57) in the RD_POSCAR definition (in poscar.F) is:

SUBROUTINE RD_POSCAR_HEAD(LATT_CUR, T_INFO, &
& NIOND,NIONPD, NTYPD,NTYPPD, IU0, IU6)
Post Reply