I’m trying to compile LAMMPS with REAX on the Linux system. I have successfully compiled LAMMPS without REAX using the command “make serial” on the Linux system with the single processor. In order to compile REAX package into LAMMPS, first I built libmpi.a in the path : /src/STUBS. Then I built reax library in the /lib/reax/folder using the command: make –f Makefile.gfortran. It was completed successfully with a libreax.a file. Next I modified Makefile.serial file in /src/MAKE/folder. After that, I tried to make lammps in src folder by “make yes-reax”, and following “make serial”. Unfortunately, lots of errors happened. They can be classified 4 types.
The first type is that all general files in /src cannot be found, such as: makefile:40: angle_charmm.d: No such file or directory.
The second type of errors: fft3d.h:235: error: initialize expression list treated as compound expression
The third type of errors: fft3d.cpp:58: error: fft3d.h:242: error
The forth type: Make: ***[fft3d.o] Error 1
For your reference, the modified Makefile.serial is also attached.
serial = RedHat Linux box, g++, no MPI, no FFTs
SHELL = /bin/sh
CC = g++
CCFLAGS = -g -O -I…/STUBS -I/home/asulanhe/LAMMPS/lammps-6Apr09/lib/reax
DEPFLAGS = -M
LINK = g++
LINKFLAGS = -g -O -L…/STUBS -L/home/asulanhe/LAMMPS/lammps-6Apr09/lib/reax -L/packages/intel/fce/10.1.015/lib
USRLIB = -lmpi -lreax -lgfortran
SYSLIB = -lpthread
ARCHIVE = ar
ARFLAGS = -rc
SIZE = size
(LINK) (LINKFLAGS) (OBJ) (USRLIB) (SYSLIB) -o (EXE)
(ARCHIVE) (ARFLAGS) (EXE) (OBJ)
(CC) (CCFLAGS) -c $<
(CC) (CCFLAGS) (DEPFLAGS) < > [email protected]
DEPENDS = $(OBJ:.o=.d)
would you kindly figure out what’s wrong with my compiling process? Thanks in advance.