UT theoretical chemistry code forum

Hello and thanks in advance for any help on this issue,
I am trying to compile VASP5.4.1 with vtst-176. In order to do so I use the following procedure:

1) I edit the VASP main.f file as indicated in the VTST-TOOLS page.
2) I back up the chain.f VASP file in /src
3) I copy the files in vtstcode-176 to the VASP /src directory. Those files are:

bbm.F
bfgs.F
cg.F
dimer.F
dynamic.F
dynmat.F
fire.F
instanton.F
lanczos.F
lbfgs.F
neb.F
qm.F
sd.F
opt.F
chain.F
bdr_changes
mkbdrpro.pl
vasp-5.4.1-mpmd.patch

4) I apply the patches for VASP 5.4.1 and, from /src, apply the patch included in vtstcode-176 (last file in item 3))
5) I edit the /src/.objects file and include in the SOURCES variable, before the chain.o file, the .o files corresponding to the .F files in vtstcode-176. Those are (ordered as entered):

bbm.F
bfgs.F
cg.F
dimer.F
dynamic.F
dynmat.F
fire.F
instanton.F
lanczos.F
lbfgs.F
neb.F
qm.F
sd.F
opt.F

6) I do not execute from /src the .pl script (./mkbdrpro.pl bdr_changes) since I read there is no need to (Is that so?)
7) I Continue with the usual VASP compilation.

But the compilation fails, delivering errors in the compilation of the dynamic.F module.

fpp -f_com=no -free -w0 dynamic.F dynamic.f90 -DMPI -DHOST=\"IFC91_ompi\" -DIFC -DCACHE_SIZE=4000 -DPGF90 -Davoidalloc -DMPI_BLOCK=8000 -Duse_collective -DnoAugXCmeta -Duse_bse_te -Duse_shmem -Dtbdyn -DNGZhalf
mpiifort -free -names lowercase -assume byterecl -O2 -nofor-main -I/share/apps/intel/composer_xe_2015.3.187/mkl/include/fftw -I/share/apps/intel/composer_xe_2015.3.187/mkl/include -c dynamic.f90
dynamic.F(141): error #5082: Syntax error, found CHARACTER_CONSTANT 'INCAR' when expecting one of: * ) :: , <END-OF-STATEMENT> ; . (/ + - : ] /) ' ** / // > .LT. < ...
CALL RDATAB(.TRUE.,0'INCAR',IO%IU5,'MDTEMP','=','#',';','F', &
--------------------------^
dynamic.F(149): error #5082: Syntax error, found CHARACTER_CONSTANT 'INCAR' when expecting one of: * ) :: , <END-OF-STATEMENT> ; . (/ + - : ] /) ' ** / // > .LT. < ...
CALL RDATAB(.TRUE.,0'INCAR',IO%IU5,'MDGAMMA','=','#',';','F', &
--------------------------^
dynamic.F(157): error #5082: Syntax error, found CHARACTER_CONSTANT 'INCAR' when expecting one of: * ) :: , <END-OF-STATEMENT> ; . (/ + - : ] /) ' ** / // > .LT. < ...
CALL RDATAB(.TRUE.,0'INCAR',IO%IU5,'MDALPHA','=','#',';','F', &
--------------------------^
dynamic.F(169): error #5082: Syntax error, found '.OR.' when expecting one of: BLOCK PROGRAM BLOCKDATA MODULE INTEGER REAL COMPLEX TYPE BYTE CHARACTER CLASS ...
IF (thermostat .EQ. 0) .OR. (gam .EQ. 0.0_q) THEN
-----------------------------^
dynamic.F(179): error #5082: Syntax error, found END-OF-STATEMENT when expecting one of: ( <IDENTIFIER> <CHAR_CON_KIND_PARAM> <CHAR_NAM_KIND_PARAM> <CHARACTER_CONSTANT> <INTEGER_CONSTANT> ...
sig2r = temp*k/mass/gam/gam *
-------------------------------------^
dynamic.F(180): error #5082: Syntax error, found END-OF-STATEMENT when expecting one of: ( % [ . = =>
x (2.0_q*gdt-3.0_q+4.0_q*EXP(-gdt)-EXP(-2.0_q*gdt))
-------------------------------------------------------------^
compilation aborted for dynamic.f90 (code 1)
make[2]: *** [dynamic.o] Error 1
make[2]: Leaving directory `/home/giselabocan/VASP/VASP+VTST_try2/vasp.5.4.1/build/std'
cp: cannot stat `vasp': No such file or directory
make[1]: *** [all] Error 1
make[1]: Leaving directory `/home/giselabocan/VASP/VASP+VTST_try2/vasp.5.4.1/build/std'
make: *** [std] Error 2

Upon inspecting the modules included in vtstcode-176, it called my attention that all modules but dynamic.F are required by either chain.F or opt.F.

So, I am currently stuck with this...:-(
Any help will be appreciated...

Best regards,
Dr. G. A. Bocan
Centro Atómico Bariloche, Argentina.

Hi Dr. Bocan,

I don't think this is related to the vtstcode since the dynamics.f90 file is part of the standard vasp code. You can check this by compiling vasp without any modification and I expect that you will find the same error.

That said, remarkably, I see problems in the code of dynamics.f90 which I'm amazed allow for compilation on our machines. Specifically on lines 141, 149, and 157, there is a zero in front of the argument INCAR as in : 0'INCAR'

Try removing the zero -- I don't think that it should be there.

And yes, you do not need to apply the mpmd patch or run the mkbdrpro.pl script for a standard installation of the vtstcode.