[gmx-users] Problem installing gromacs-3.2.1 with pme.c patch

[Carsten Kutzner]

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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