AMBER Archive (2006)

Subject: RE: AMBER: installation error for pmemd in Amber 9/Opteron

From: Ross Walker (ross_at_rosswalker.co.uk)
Date: Tue Sep 19 2006 - 16:41:11 CDT

Dear Sergio,

The routine zzfft is only used when SGIFFT is defined. Hence I think you
used the wrong system configuration when running ./configure.

What system did you select?

You should have chosen:

./configure linux64_opteron pgf90 lam pubfft

Substitute lam for whatever mpi you are using.

All the best
Ross

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> -----Original Message-----
> From: owner-amber_at_scripps.edu
> [mailto:owner-amber_at_scripps.edu] On Behalf Of Sergio Aragon
> Sent: Tuesday, September 19, 2006 14:26
> To: amber_at_scripps.edu
> Subject: AMBER: installation error for pmemd in Amber 9/Opteron
>
> Dear Amber Community,
>
> Your assistance with the following error during the
> compilation of pmemd
> (Amber 9) on an Opteron system with PGI V. 6.x compilers: " undefined
> reference to `zzfft_' " will be greatly appreciated.
>
> Thanks,
>
> Sergio Aragon
> Professor of Chemistry
> SFSU
>
> The log of the make process follows:
>
> make[1]: Entering directory `/home/apps/amber/amber9p/src/pmemd/src'
> pgf90 -o pmemd gbl_constants.o gbl_datatypes.o state_info.o
> file_io_dat.o
> parallel_dat.o mdin_ctrl_dat.o mdin_ewald_dat.o prmtop_dat.o
> inpcrd_dat.o
> dynamics_dat.o img.o parallel.o pme_direct.o pme_recip.o pme_fft.o
> fft1d.o
> bspline.o pme_force.o pbc.o nb_pairlist.o cit.o dynamics.o bonds.o
> angles.o
> dihedrals.o runmd.o loadbal.o shake.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 alltasks_setup.o pme_setup.o ene_frc_splines.o
> nextprmtop_section.o
> -L/usr/local/bin/mpich2-install/lib -lmpich
> fft1d.o(.text+0x33a): In function `fft1d_mod_fft1d_create_':
> : undefined reference to `zzfft_'
> fft1d.o(.text+0x4fa): In function `fft1d_mod_fft1d_forward_':
> : undefined reference to `zzfft_'
> fft1d.o(.text+0x63a): In function `fft1d_mod_fft1d_back_':
> : undefined reference to `zzfft_'
> make[1]: *** [pmemd] Error 2
> make[1]: Leaving directory `/home/apps/amber/amber9p/src/pmemd/src'
> make: *** [install] Error 2
> --------------------------------------------------------------
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