Hi Eva,
the patch is for version 3.3 and cannot be applied to other versions. Do you
really need
to use a pme order other than the standard one (which is 4)? Otherwise you will
not need
the patch at all.
Hope that helps,
Carsten
Eva Santos wrote:
Hello everyone,
I have a problem when installing gromacs-3.2.1. version with the patch for
pme.c, which I have downloaded from the web.
I would like to know whether this patch can only be used with gromacs-3.3 or I
can install it with 3.2.1 version. In the last case, could you give me any clue
about how to solve my error?(posted at the end).
I have already done some dynamics with 3.2.1 version so I am trying to avoid
changing to 3.3 version. In the case I can not solve the problem with pme,
would you recommend me to do it? Could I compare the new results with the
previous or there are going to be important differences between them?
Looking forward for your suggestions,
Eva
The error I get after executing "Configure" and "make" is the following:
cc -DHAVE_CONFIG_H -I. -I. -I../../src -I/usr/X11R6/include -I../../include
-DGMXLIBDIR=\"/home/esantos/usr/local2/nou_gromacs-3.2.1/gromacs/share/top\"
-I/usr/local/mpich-1.2.5.2/include -I/usr/include/libxml2 -O6 -fomit-frame-pointer
-finline-functions -Wall -Wno-unused -malign-double -funroll-all-loops
-I/usr/include/libxml2 -MT pme.lo -MD -MP -MF .deps/pme.Tpo -c pme.c -o pme.o
pme.c:341: conflicting types for `sum_qgrid'
../../include/pme.h:65: previous declaration of `sum_qgrid'
pme.c: In function `sum_qgrid':
pme.c:461: warning: implicit declaration of function `gmx_fatal'
pme.c:461: `FARGS' undeclared (first use in this function)
pme.c:461: (Each undeclared identifier is reported only once
pme.c:461: for each function it appears in.)
pme.c: In function `solve_pme':
pme.c:696: `FARGS' undeclared (first use in this function)
pme.c: At top level:
pme.c:1142: conflicting types for `init_pme'
../../include/pme.h:69: previous declaration of `init_pme'
pme.c: In function `init_pme':
pme.c:1167: `FARGS' undeclared (first use in this function)
pme.c:1193: warning: passing arg 5 of `mk_fftgrid' makes integer from pointer
without a cast
pme.c:1193: too few arguments to function `mk_fftgrid'
pme.c:1196: warning: passing arg 5 of `mk_fftgrid' makes integer from pointer
without a cast
pme.c:1196: too few arguments to function `mk_fftgrid'
pme.c: At top level:
pme.c:1209: conflicting types for `spread_on_grid'
../../include/pme.h:77: previous declaration of `spread_on_grid'
pme.c:1245: conflicting types for `do_pme'
../../include/pme.h:58: previous declaration of `do_pme'
pme.c: In function `do_pme':
pme.c:1295: `FARGS' undeclared (first use in this function)
pme.c:1352: `GMX_FFT_REAL_TO_COMPLEX' undeclared (first use in this function)
pme.c:1376: `GMX_FFT_COMPLEX_TO_REAL' undeclared (first use in this function)
make[3]: *** [pme.lo] Error 1
make[3]: Leaving directory
`/home/esantos/usr/local2/nou_gromacs-3.2.1/gromacs-3.2.1/src/mdlib'
make[2]: *** [all-recursive] Error 1
make[2]: Leaving directory
`/home/esantos/usr/local2/nou_gromacs-3.2.1/gromacs-3.2.1/src'
make[1]: *** [all] Error 2
make[1]: Leaving directory
`/home/esantos/usr/local2/nou_gromacs-3.2.1/gromacs-3.2.1/src'
make: *** [all-recursive] Error 1
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