Use PGI: module load pgi/7.1 and module load mvapich2-pgi-7.1/1.6 NETCDFC preprocessor should be export CPP='pgcc -E'So use ./configure CPP="pgcc -E" CC=pgcc CXXCPP="pgcpp -E" CXX=pgcpp \ F77=pgf77 FC=pgf90 F90=pgf90 \ CPPFLAGS="-DNDEBUG -DpgiFortran" \ LDFLAGS="-fPIC" --prefix=${PREFIX}
The PG C preprocessor is invoked by using the '-E' flag in conjunction with the C compiler ...
Do "make check"!
PMEMD
Using an older version, configure.h file:
MATH_DEFINES = MATH_LIBS = FFT_DEFINES = -DPUBFFT FFT_INCLUDE = FFT_LIBS = NETCDF_HOME = /home/xud/apps/pmemd/netcdf-3.6.3/pgi-install NETCDF_DEFINES = -DBINTRAJ NETCDF_MOD = netcdf.mod NETCDF_LIBS = $(NETCDF_HOME)/lib/libnetcdf.a MPI_HOME = /apps/local/mvapich2/1.6/pgi-7.1/opt/ MPI_LIBDIR2 = /apps/local/mvapich2/1.6/pgi-7.1/opt/ (Infiniband Path, same as MPI_HOME) MPI_DEFINES = -DMPI -DNO_NTT3_SYNC MPI_INCLUDE = -I$(MPI_HOME)/include MPI_LIBDIR = $(MPI_HOME)/lib MPI_LIBS = (Note, nothing here!) DIRFRC_DEFINES = -DDIRFRC_EFS -DDIRFRC_NOVEC CPP = /lib/cpp CPPFLAGS = -traditional -P F90_DEFINES = -DFFTLOADBAL_2PROC
F90 = mpif90 MODULE_SUFFIX = mod F90FLAGS = -c F90_OPT_DBG = -g F90_OPT_LO = -fastsse -O1 F90_OPT_MED = -fastsse -O2 F90_OPT_HI = -fastsse -O3 F90_OPT_DFLT = $(F90_OPT_HI)
CC = pgcc CFLAGS = -fastsse -O3
LOAD = mpif90 LOADFLAGS = LOADLIBS =
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