[molpro-user] installation problem

[Peter Ruprecht]

Hi,

I have just installed Molpro 2006.1 on a 64-bit Opteron system running
RedHat Enterprise Linux 5.  Building from source seems to have worked
normally, and I could run

 molpro tuning.com
 make quicktest
 make MOLPRO_OPTIONS=-n4 test

just fine.  (We use tcgmsg for parallel runs.)

However, once I do "make install" and try to run molpro, things don't work.
First, I get a syntax error from the molpro script:

$ molpro blasbench.com
/usr/local/molpro.2006.1/bin/molpro: line 146: syntax error near unexpected
token `fi'
/usr/local/molpro.2006.1/bin/molpro: line 146: `fi'

If I remove two seemingly-extraneous "fi's" from the script, then that
error goes away but instead I see

$ molpro small_blasbench.com
declare -x ARCH="linux"
 ...lots more "declare -x" lines...
  1: interrupt(1)
WaitAll: No children or error in wait?

The resulting output file looks like:

/usr/local/molpro.2006.1/lib/molpro-mpp-Linux-x86_64-i8-2006.1/molprop_2006_1_i8_linux_tcgmsg.exe, len=97
   -master, len=7
yotta.colorado.edu, len=18
     51066, len=5
         1, len=1
         1, len=1
         0, len=1
         0, len=1

 MPP nodes  nproc
 yotta.colorado.e    1
 ga_uses_ma=false, calling ma_init with nominal heap.
 GA-space will be limited to   8.0 MW (determined by -G option)

 Primary working directories:    /data/ce/ruprech
 Secondary working directories:  /data/ce/ruprech

 CPU=
 Opteron 1000.000:1000.000:2600.000:2600.000:1000.000:1000.000:1000.000:1000.000 :2600.000:2600.000:1000.000:1000.000:1000.000:1000.000:10 MHz

 MPP tuning parameters: Latency=     0 Microseconds,   Broadcast speed=    0 MB/sec
 default implementation of scratch files=df

 memory,8,m
 jobname='small_blasbench'
 Including file /users/ce/ruprech/molpro/timing
 ndim=[50,150,250,500,1000]

  ! get initial mflop rates
 blastest,n=250,ntrans=1,blas1=1,blas2=1,blas3=1,mflop=500
 flop1=flopblas1*1.2
 flop2=flopblas2*1.2
 flop3=flopblas3*1.2

  ! basket of tests


 do i=1,#ndim
   blastest,n=ndim(i),ntrans=1,blas1=1,blas2=0,blas3=0,mflop=flop1
   if(flopblas1.gt.flop1) then
     blastest,n=ndim(i),ntrans=1,blas1=1,blas2=0,blas3=0,mflop=flopblas1*1.2
   end if
   mflop_blas1(i)=flopblas1
                                                                               ! times are convert so that 1 task/hour = 1 gigaflop
   set,cpustep=cpublas1
   set,sysstep=sysblas1
   set,wallstep=wallblas1
   set,program='BLAS1_$ndim(i)'
   nproc(i)=nproc_mpp
   timing
 enddo

 do i=1,#ndim
   blastest,n=ndim(i),ntrans=1,blas1=0,blas2=1,blas3=0,mflop=flop2
   if(flopblas2.gt.flop2) then
   blastest,n=ndim(i),ntrans=1,blas1=0,blas2=1,blas3=0,mflop=flopblas2*1.2
   end if
   mflop_mxva(i)=flopmxv
   mflop_dgemv(i)=flopdgv
   mflop_blas2(i)=flopblas2
   set,cpustep=cpublas2
   set,sysstep=sysblas2
   set,wallstep=wallblas2
   set,program='BLAS2_$ndim(i)'
   timing
 enddo

 do i=1,#ndim
   blastest,n=ndim(i),ntrans=2,blas1=0,blas2=0,blas3=1,mflop=flop3
   if(flopblas2.gt.flop3) then
   blastest,n=ndim(i),ntrans=2,blas1=0,blas2=0,blas3=1,mflop=flopblas3*1.2
   end if
   mflop_mxma(i)=flopmxm
   mflop_dgemm(i)=flopdgm
   mflop_blas3(i)=flopblas3
   set,cpustep=cpublas3
   set,sysstep=sysblas3
   set,wallstep=wallblas3
   set,program='BLAS3_$ndim(i)'
   timing
 enddo

  ! (parallel) mxma only
 do i=1,#ndim
   if (ndim(i).gt.200) then
   blastest,n=ndim(i),ntrans=2,mxma_mpp=1,mflop=mflop_blas3(i)*nproc_mpp
   mflop_mxma_mpp(i)=flopmxm
   set,cpustep=cpublas3
   set,sysstep=sysblas3
   set,wallstep=wallblas3
   set,program='MXMA_MPP_$ndim(i)'
   timing
   endif
 enddo
 table,ndim,nproc,mflop_mxva,mflop_dgemv,mflop_mxma,mflop_dgemm,mflop_mxma_mpp
 digits,,,2,2,2,2,2,2
 table,ndim,nproc,mflop_blas1,mflop_blas2,mflop_blas3
 digits,,,2,2,2,2
 report

 Variables initialized (517), CPU time= 0.01 sec
 Commands  initialized (293), CPU time= 0.02 sec, 437 directives.
 Default parameters read. Elapsed time= 0.07 sec
 Checking input...

 Unknown command or directive TIMING

 Unknown command or directive TIMING

 Unknown command or directive TIMING

 Unknown command or directive TIMING

 Unknown command or directive REPORT

 GA ERROR checkinp on processor   0
tmp = /users/ce/ruprech/pdir//usr/local/molpro.2006.1/lib/molpro-mpp-Linux-x86_64-i8-2006.1/molprop_2006_1_i8_linux_tcgmsg.exe.p
 Creating: host=yotta.colorado.edu, user=ruprech,
           file=/usr/local/molpro.2006.1/lib/molpro-mpp-Linux-x86_64-i8-2006.1/molprop_2006_1_i8_linux_tcgmsg.exe, port=51066



I'd be grateful for any suggestions on what to try to fix at this point.

Thanks!
Peter Ruprecht
JILA / University of Colorado