UT theoretical chemistry code forum

Dear developers
First of all, I can not download the older version (2.0.4b) via the link at about 3pm of Sept. 20 (Taipei Time):
http://theory.cm.utexas.edu/vtsttools/d ... 04b.tar.gz
The error message is " Page not found".

Second, I tried to compile the latest VTST code (3.0, released on Sept. 19, 2012) with VASP-4.6.36 and VASP-5.2.12-Nov. However, I got the following errors:
VASP4.6.36:
./preprocess <chain.F | /usr/bin/cpp -P -C -traditional >chain.f90 -DMPI -DHOST=\"LinuxIFC\" -DIFC -Dkind8 -DNGZhalf -DCACHE_SIZE=120000 -DPGF90 -Davoidalloc -DRPROMU_DGEMV -DRACCMU_DGEMV
mpif90 -I/opt/intel/mkl/10.1.2.024/include/fftw -FR -lowercase -assume byterecl -O3 -axS -align -c chain.f90
fortcom: Error: chain.f90, line 86: Error in opening the compiled module file. Check INCLUDE paths. [BBM]
USE bbm
--------^
compilation aborted for chain.f90 (code 1)
make: *** [chain.o] Error 1


VASP5.2.12_Nov:
fpp -f_com=no -free -w0 chain.F chain.f90 -DMPI -DHOST=\"LinuxIFC\" -DIFC -DCACHE_SIZE=120000 -DPGF90 -Davoidalloc -DNGZhalf -DRPROMU_DGEMV -DRACCMU_DGEMV
mpif90 -I/opt/intel/mkl/10.1.2.024/include/fftw -FR -lowercase -assume byterecl -O3 -axS -unroll -ip -ftz -c chain.f90
fortcom: Warning: chain.F, line 185: Bad # preprocessor line
#if defined(1) || defined (MPI_CHAIN)
-------^
fortcom: Warning: chain.F, line 187: Bad # preprocessor line
#endif
-------^
fortcom: Warning: chain.F, line 192: Bad # preprocessor line
#ifdef VASP_MPMD
-------^
fortcom: Warning: chain.F, line 197: Bad # preprocessor line
#endif
-------^
fortcom: Warning: chain.F, line 598: Bad # preprocessor line
#ifdef VASP_MPMD
-------^
fortcom: Warning: chain.F, line 603: Bad # preprocessor line
#endif
-------^
fortcom: Warning: chain.F, line 688: Bad # preprocessor line
#ifdef VASP_MPMD
-----^
fortcom: Warning: chain.F, line 749: Bad # preprocessor line
#endif
-----^
fortcom: Error: chain.F, line 49: Error in opening the compiled module file. Check INCLUDE paths. [BBM]
USE bbm
--------^
fortcom: Error: chain.F, line 601: This is not a field name that is defined in the encompassing structure. [MPMD_CLIENT_RANK]
mpmd_client_rank = comm_chain%mpmd_client_rank
--------------------------------------^
compilation aborted for chain.f90 (code 1)
make: *** [chain.o] Error 1

Would it be possible to give me some hints?
Thank you so much.
Sincerely,
James

James, thanks for the response; the broken link to the older 2.04b vtstcode was fixed, and there were some updated required in our instructions.

Specifically, the bbm.o file (hyperdynamics with the bond boost method) has been added, and needs to be included in the object list. The instructions for this have been updated on the webpage: http://theory.cm.utexas.edu/vtsttools/code/

I don't recognize the warnings due to the preprocessor directives; perhaps see if things build with the fix above, and if not, try using the cpp (instead of fpp). If this doesn't work, please post back with any error that you get.

Thank you very much for your kind help. I can download the VTST code 2.04b now.

By following your suggestion, to edit the SOURCE object in the Makefile, I have already successfully compiled the code with VASP 4.6.36. For VASP 5.2.12-Nov version, as you mentioned, we need to use "cpp" as a pre-processor rather than "fpp". After comment out the "fpp" line, we can build the binary without any errors as well.

Best regards,
James

Thanks for the update. Perhaps our code is not fpp compliant (and I'm not even sure what that means); if not, we'll clean it up.