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

[Eva Santos]

Hi Carsten,
 
Thanks for your quick answer!
The problem is I have already carried out some simulations with pme_order=6.
Anyway I will do a test to see if there is considerable change using pme_order=4 instead.
 
Thanks !
 
Eva
 
 

	-----Mensaje original----- 
	De: Carsten Kutzner [mailto:ckutzne at gwdg.de] 
	Enviado el: jue 08/02/2007 15:17 
	Para: Discussion list for GROMACS users 
	CC: 
	Asunto: Re: [gmx-users] Problem installing gromacs-3.2.1 with pme.c patch
	
	

	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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