CHARMM Development Project Forums User Discussion & Questions Installation and Testing CVEL CHARMM --> No cmake option to turn on compilation

Hello everyone,

../configure --without-mpi --without-openmm -a veloci

0r

../configure --without-mpi --without-openmm --add veloci

Sat Jan 29 16:06:14 [rossi@debian build]$ls
CMakeCache.txt CMakeFiles/ Makefile c_files.cmake cmake_install.cmake cxx_files.cmake fortran_files.cmake keywords.inc pref.dat revid.h
Sat Jan 29 16:06:15 [rossi@debian build]$

fortran_files.cmake:
...
source/dynamc/avfl_ucell.F90
source/dynamc/consph.F90
source/dynamc/cveloci.F90
source/dynamc/cvio.F90
source/dynamc/dcntrl.F90
...

keywords.inc:
...
"UNIX", &
"VALBOND", &
"VELOCI", &
"WCA" ]

pref.dat:
...
QUANTUM
QCHEM
VELOCI
END

and this is the result

CHARMM> set speed 0.0001
Parameter: SPEED <- "0.0001"

CHARMM> define p1 select ATOM DATM 1 DUM end
SELRPN> 1 atoms have been selected out of 1002

CHARMM> define p2 select ATOM DATM 2 DUM end
SELRPN> 1 atoms have been selected out of 1002

CHARMM>

CHARMM> cvel @speed select p1 end select p2 end
Parameter: SPEED -> "0.0001"

CVELOCI> SETING UP VECTOR DIRECTIVES


***** LEVEL 0 WARNING FROM *****
***** CVELOCI code not compiled
******************************************
BOMLEV ( -1) IS NOT REACHED. WRNLEV IS 5

**** Warning **** The following extraneous characters
were found while command processing in CHARMM
0.0001 SELECT P1 END SELECT P2 END

CHARMM>

CHARMM> stop

I worked on this for a couple of hours poking around and modifying the configure attributes, and it still won't work.

CVELOC is in there ... just like it's in the spaghetti source:
nm charmm | grep -i cveloc
000000000004fe90 T __cveloci_mod_MOD_cveloci

but looking at the code I can't tell if
#if KEY_CVELOCI==1 /*cveloci_fcm*/
! impulse
! Purpose:
! atoms that assigned a constant velocity
!
! Variable Purpose
! LCVEL logical: is impulse on or not
! NCVEL total number in FCVEL
! FCVEL(NCVEL) array with impulsed atom ids
! VCVEL(3,NCVEL) array with impule velocity (Ang/AKMA time)
!

CVELOC is really set to 1.

Also, ../configure --without-mpi --without-openmm, i.e. without "-a cveloci" produces the same"fortran_files.cmake" file that includes "source/dynamc/cveloci.F90".
The "keywords.inc" and "pref.dat" files DO NOT include any reference to CVELOCI

I think it's a BUG somewhere really.

Help.

Regards,

Angelo