initial changes to make it work with more recent gromacs version

liblap/Makefile

@@ -25,8 +25,10 @@ LIBDIR	= $(EXEC_PREFIX)/lib
 INCDIR = $(EXEC_PREFIX)/include
 
 # pointer to your Gromacs installation - please adjust
-GMXDIR	= ../../gromacs
-GMXLIB	= $(GMXDIR)/src/gmxlib
+GMXDIR	= /usr/local/gromacs/3.3/334-impi403-fftw331-gcc470
+#/usr/local/gromacs/5.1/514-impi2017-fftw332-gcc540-cuda80
+#/usr/local/gromacs/3.3/334-impi403-fftw331-gcc470
+GMXLIB	= $(GMXDIR)/lib
 GMXINC	= $(GMXDIR)/include/gromacs
 
 # Source of the installation. No need to change this
@@ -37,9 +39,9 @@ LDFLAGS	= -L$(GMXLIB) -lm
 INCFLAGS	= -I$(SRCDIR)/include -I$(GMXINC)  
 LDSOFLAGS	= -shared -Wl,-soname,
 #for compilation on 64bit systems uncomment the following line
-#CFLAGS	= -O0 -fomit-frame-pointer -finline-functions -Wall -Wno-unused -fPIC -DPIC -funroll-all-loops -ggdb
+CFLAGS	= -O0 -fomit-frame-pointer -finline-functions -Wall -Wno-unused -fPIC -DPIC -funroll-all-loops -ggdb
 #for compilation on 32bit systems uncomment the following line
-CFLAGS	= -O0 -fomit-frame-pointer -finline-functions -Wall -Wno-unused -malign-double -funroll-all-loops -ggdb
+#CFLAGS	= -O0 -fomit-frame-pointer -finline-functions -Wall -Wno-unused -malign-double -funroll-all-loops -ggdb
 
 OBJS	= lap.o memory.o 
 EXE	= liblap.so

src/Makefile

@@ -12,7 +12,9 @@ LIBDIR	= $(EXEC_PREFIX)/lib
 BINDIR	= $(EXEC_PREFIX)/bin
 
 # pointer to your Gromacs installation - adjust only if you did *NOT* use the installation script instGMX331.sh supplied with the distribution
-GMXDIR	= ../../gromacs
+GMXDIR	= /usr/local/gromacs/3.3/334-impi403-fftw331-gcc470
+#/usr/local/gromacs/5.1/514-impi2017-fftw332-gcc540-cuda80
+#/usr/local/gromacs/3.3/334-impi403-fftw331-gcc470
 GMXLIB	= $(GMXDIR)/lib
 GMXINC	= $(GMXDIR)/include/gromacs
 
@@ -23,9 +25,9 @@ CC	= cc
 LDFLAGS	= -L/usr/lib -L/usr/local/lib -L$(GMXLIB) -L$(LIBDIR) -lm -llap -lgmx
 INCFLAGS	= -I$(SRCDIR)/include -I..//include -I$(GMXINC)  
 #for compilation on 64bit systems uncomment the following line
-#CFLAGS	= -O0 -g -fomit-frame-pointer -finline-functions -Wall -Wno-unused  -funroll-all-loops -ggdb
+CFLAGS	= -O0 -g -fomit-frame-pointer -finline-functions -Wall -Wno-unused  -funroll-all-loops -ggdb
 #for compilation on 32bit systems uncomment the following line
-CFLAGS	= -O0 -g -fomit-frame-pointer -finline-functions -Wall -Wno-unused -malign-double -funroll-all-loops -ggdb
+#CFLAGS	= -O0 -g -fomit-frame-pointer -finline-functions -Wall -Wno-unused -malign-double -funroll-all-loops -ggdb
 LDSOFLAGS	= -Wl
 
 OBJS	=  g_permute.o  

src/g_permute.c

@@ -40,7 +40,7 @@
 #include "copyrite.h"
 #include "sysstuff.h"
 #include "txtdump.h"
-#include "fatal.h"
+/*#include "fatal.h"*/ 
 #include "xtcio.h"
 #include "enxio.h"
 #include "assert.h"