AMBER Archive (2006)

Subject: AMBER: zzfft error for pmemd in Amber 9/Opteron

From: Sergio Aragon (aragons_at_sfsu.edu)
Date: Tue Sep 19 2006 - 17:53:10 CDT

Hello Ross,

Thank you for your prompt reply to my pmemd installation problem query. The
configuration file was generated with the command:

./configure linux64_opteron pgf90 mpich2 pubfft

The make install command terminated with the same error message regarding
the undefined zzfft routine. That routine is called in fft1d.f90 so
something is not stopping the compilation from trying to load that reference
for our case. Any more ideas?

Thanks,

Sergio

----- Original Message -----
From: "Ross Walker" <ross_at_rosswalker.co.uk>
To: <amber_at_scripps.edu>
Sent: Tuesday, September 19, 2006 2:41 PM
Subject: RE: AMBER: installation error for pmemd in Amber 9/Opteron

> 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
>
> /\
> \/
> |\oss Walker
>
> | HPC Consultant and Staff Scientist |
> | San Diego Supercomputer Center |
> | Tel: +1 858 822 0854 | EMail:- ross_at_rosswalker.co.uk |
> | http://www.rosswalker.co.uk | PGP Key available on request |
>
> Note: Electronic Mail is not secure, has no guarantee of delivery, may not
> be read every day, and should not be used for urgent or sensitive issues.
>
>> -----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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>
>
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