Hi,
we've compiled Amber6 on an AMD K7 600, running RedHat 6.0, using
Lam-MPI and PGI compilers.
The compilation suceed, but when we send the calculation we get this error
message:
PGFIO-F-239/namelist read/unit=5/entity name is not member of group.
File name = tap_gp.sander formatted, sequential access record = 3
In source file _mdread_.f, at line number 808
16789 (n0) exited with status 1
This is line 808 of _mdread_.f:
792 C
793 C Check to see if "cntrl" namelist has been defined.
794 C
795 mdin_cntrl=.false.
796 mdin_ewald=.false.
797 CALL NMLSRC('cntrl',5,IFIND)
798 IF (IFIND.ne.0) mdin_cntrl=.true.
799 CALL NMLSRC('ewald',5,IFIND)
800 IF (IFIND.ne.0) mdin_ewald=.true.
801 rewind 5
802 CALL NMLSRC('cntrl',5,IFIND)
803 IF (IFIND.ne.0) then
804 c
805 c --- namelist found: read it
806 c
807
808 read(5,cntrl)
809
810 else
811 c
812 c --- no namelist was present,
813 c
814 write(6, '(1x,a,/)') 'Could not find cntrl namelist'
815 call mexit(6,1)
816 end if
817 c
and this is the cntrl namelist:
648 namelist /cntrl/ TIMLIM,IREST,IBELLY,
649 * NTX,NTXO,NTCX,IG,TEMPI,HEAT,
650 * NTB,NTT,TEMP0,DTEMP,TAUTP,
651 * NTP,PRES0,COMP,TAUP,NPSCAL,
652 * NDFMIN,NTCM,NSCM,NSTLIM,NTU,T,DT,
653 * NTC,NTCC,NCONP,TOL,NTF,NTN,NSNB,
654 * CUT,SCNB,SCEE,DIELC,
655 * NTPR,NTWX,NTWV,NTWE,NTAVE,NTPP,IOUTFM,
656 * NTR,NRC,NTRX,TAUR,NMROPT,NMRMAX,
657 * IVCAP,MATCAP,FCAP,imin,drms,dele,dx0,dxm,
658 * pencut,ipnlty,iscale,scalm,noeskp,
659 * maxcyc,ncyc,ntmin,vlimit,
660 * mxsub,ipol,jfastw,watnam,owtnm,hwtnm1,hwtnm2,
661 * ntwprt,ntwpr0,n3b,nion,at1,at2,acon,beta3,gamma3,tausw,
662 * ntwr,plevel,iyammp,imcdo,
663 * igb,igbfreq,saltcon,offset,readrad,gbparm,gbsa,vrand,
664 * surften,iwrap
Is there any problem in mdcrd.f?
Any suggestion?
Thanks in advance.
xavi
________________________________________________________
Xavier Deupi-Corral
Computational Medicine Lab
Biostatistics Unit. School of Medicine
Universitat Autonoma de Barcelona. CATALUNYA (Spain)
Phone : (3493)-581.23.48
E-mail: xavi_at_yogi.uab.es
________________________________________________________
Received on Thu Jun 29 2000 - 02:41:57 PDT
