hi all
I am trying to compile pmemd with gcc I was able to do it with intel
compiler but with gcc I get the following error Warning: Obsolete:
arithmetic IF statement at (1)
/lib/cpp -traditional -P -I/usr/mpi/gcc/openmpi-1.3.2-qlc/include
-DPUBFFT -DMPI -DDIRFRC_EFS -DDIRFRC_COMTRANS -DDIRFRC_NOVEC -DMKL
-DFFTLOADBAL_2PROC veclib.fpp veclib.f90
mpif90 -c -O3 veclib.f90
mpicc -c pmemd_clib.c
/lib/cpp -traditional -P -I/usr/mpi/gcc/openmpi-1.3.2-qlc/include
-DPUBFFT -DMPI -DDIRFRC_EFS -DDIRFRC_COMTRANS -DDIRFRC_NOVEC -DMKL
-DFFTLOADBAL_2PROC gb_alltasks_setup.fpp gb_alltasks_setup.f90
mpif90 -c -O3 gb_alltasks_setup.f90
/lib/cpp -traditional -P -I/usr/mpi/gcc/openmpi-1.3.2-qlc/include
-DPUBFFT -DMPI -DDIRFRC_EFS -DDIRFRC_COMTRANS -DDIRFRC_NOVEC -DMKL
-DFFTLOADBAL_2PROC pme_alltasks_setup.fpp pme_alltasks_setup.f90
mpif90 -c -O3 pme_alltasks_setup.f90
/lib/cpp -traditional -P -I/usr/mpi/gcc/openmpi-1.3.2-qlc/include
-DPUBFFT -DMPI -DDIRFRC_EFS -DDIRFRC_COMTRANS -DDIRFRC_NOVEC -DMKL
-DFFTLOADBAL_2PROC pme_setup.fpp pme_setup.f90
mpif90 -c -O3 pme_setup.f90
/lib/cpp -traditional -P -I/usr/mpi/gcc/openmpi-1.3.2-qlc/include
-DPUBFFT -DMPI -DDIRFRC_EFS -DDIRFRC_COMTRANS -DDIRFRC_NOVEC -DMKL
-DFFTLOADBAL_2PROC get_cmdline.fpp get_cmdline.f90
mpif90 -c -O3 get_cmdline.f90
/lib/cpp -traditional -P -I/usr/mpi/gcc/openmpi-1.3.2-qlc/include
-DPUBFFT -DMPI -DDIRFRC_EFS -DDIRFRC_COMTRANS -DDIRFRC_NOVEC -DMKL
-DFFTLOADBAL_2PROC master_setup.fpp master_setup.f90
mpif90 -c -O3 master_setup.f90
/lib/cpp -traditional -P -I/usr/mpi/gcc/openmpi-1.3.2-qlc/include
-DPUBFFT -DMPI -DDIRFRC_EFS -DDIRFRC_COMTRANS -DDIRFRC_NOVEC -DMKL
-DFFTLOADBAL_2PROC pmemd.fpp pmemd.f90
mpif90 -c -O3 pmemd.f90
/lib/cpp -traditional -P -I/usr/mpi/gcc/openmpi-1.3.2-qlc/include
-DPUBFFT -DMPI -DDIRFRC_EFS -DDIRFRC_COMTRANS -DDIRFRC_NOVEC -DMKL
-DFFTLOADBAL_2PROC erfcfun.fpp erfcfun.f90
mpif90 -c -O3 erfcfun.f90
mpif90 -o pmemd gbl_constants.o gbl_datatypes.o state_info.o
file_io_dat.o mdin_ctrl_dat.o mdin_ewald_dat.o prmtop_dat.o
inpcrd_dat.o dynamics_dat.o img.o parallel_dat.o parallel.o
gb_parallel.o pme_direct.o pme_recip_dat.o pme_slab_recip.o
pme_blk_recip.o pme_slab_fft.o pme_blk_fft.o pme_fft_dat.o fft1d.o
bspline.o pme_force.o pbc.o nb_pairlist.o nb_exclusions.o cit.o
dynamics.o bonds.o angles.o dihedrals.o extra_pnts_nb14.o runmd.o
loadbal.o shake.o prfs.o mol_list.o runmin.o constraints.o
axis_optimize.o gb_ene.o veclib.o gb_force.o timers.o pmemd_lib.o
runfiles.o file_io.o bintraj.o pmemd_clib.o pmemd.o random.o degcnt.o
erfcfun.o nmr_calls.o nmr_lib.o get_cmdline.o master_setup.o
pme_alltasks_setup.o pme_setup.o ene_frc_splines.o gb_alltasks_setup.o
nextprmtop_section.o -L/usr/mpi/gcc/openmpi-1.3.2-qlc/lib64
gb_ene.o: In function `__gb_ene_mod__calc_born_radii':
gb_ene.f90:(.text+0xe15): undefined reference to `vdinvsqrt_'
gb_ene.f90:(.text+0x1174): undefined reference to `vdinv_'
gb_ene.f90:(.text+0x118b): undefined reference to `vdinv_'
gb_ene.f90:(.text+0x1287): undefined reference to `vdln_'
gb_ene.f90:(.text+0x129e): undefined reference to `vdln_'
gb_ene.o: In function `__gb_ene_mod__gb_ene':
gb_ene.f90:(.text+0x29e7): undefined reference to `vdinv_'
gb_ene.f90:(.text+0x2a72): undefined reference to `vdexp_'
gb_ene.f90:(.text+0x2b61): undefined reference to `vdinvsqrt_'
gb_ene.f90:(.text+0x2b94): undefined reference to `vdinvsqrt_'
gb_ene.f90:(.text+0x344a): undefined reference to `vdinv_'
gb_ene.f90:(.text+0x34c0): undefined reference to `vdexp_'
gb_ene.f90:(.text+0x390c): undefined reference to `vdinvsqrt_'
gb_ene.f90:(.text+0x3b37): undefined reference to `vdinv_'
gb_ene.f90:(.text+0x3b4e): undefined reference to `vdinv_'
gb_ene.f90:(.text+0x3bd7): undefined reference to `vdln_'
collect2: ld returned 1 exit status
make[1]: *** [pmemd] Error 1
make[1]: Leaving directory `/people/disk2/hbohr/amber10/src/pmemd/src'
make: *** [all] Error 2
my config.h file looks like this
MATH_DEFINES =
MATH_LIBS =
MATH_DEFINES = -DMKL
FFT_DEFINES = -DPUBFFT
FFT_INCLUDE =
FFT_LIBS =
NETCDF_HOME =
NETCDF_DEFINES =
NETCDF_MOD =
NETCDF_LIBS =
MPI_HOME =/usr/mpi/gcc/openmpi-1.3.2-qlc
MPI_DEFINES = -DMPI
MPI_INCLUDE = -I$(MPI_HOME)/include
MPI_LIBDIR = $(MPI_HOME)/lib64
MPI_LIBS = -L$(MPI_LIBDIR)
DIRFRC_DEFINES = -DDIRFRC_EFS -DDIRFRC_COMTRANS -DDIRFRC_NOVEC
CPP = /lib/cpp
CPPFLAGS = -traditional -P
F90_DEFINES = -DFFTLOADBAL_2PROC
F90 = mpif90
MODULE_SUFFIX = mod
F90FLAGS = -c
F90_OPT_DBG = -g -traceback
F90_OPT_LO = -O0
F90_OPT_MED = -O2
F90_OPT_HI = -O3
F90_OPT_DFLT = $(F90_OPT_HI)
CC = mpicc
CFLAGS =
LOAD = mpif90
LOADFLAGS =
I have removed some of the optimization flags from the intel file.
Have I removed too much?
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Dec 10 2010 - 10:00:05 PST
