AMBER Archive (2002)

Subject: Re: bug in .../sander/egb.f ?

From: Sanjeev B.S. (sanjeev_at_mbu.iisc.ernet.in)
Date: Mon Jul 08 2002 - 14:08:09 CDT

I have the same problem, but something different(?) was the solution. I
too got the 638-641 lines as errors, the same fix was on other lines and
this is what I did:

-------------------------------------------------------------------------
spn2(/tmp/mbusv/amber7/src) % diff sander/egb.f
~/scr/amber7/src/sander/egb.f
493c493
< + (beta * beta + 2.d0 * beta + 2.d0) * vectmp6(j) 

---
>                     (beta * beta + 2.d0 * beta + 2.d0) * vectmp6(j)
496c496
<      +               (extdiel * gamma - gamma)    ! Invers compared to 
---
>       +              (extdiel * gamma - gamma)    ! Invers compared to 
-------------------------------------------------------------------------
But on our IBMSP3 here, the last step of compilation has got problems.
The error I get (at the last step) is:

-------------------------------------------------------------------------
.
.
.
ew_recip_reg.o ew_handle_dips.o ew_dipole_recip.o mexit.o egb.o new_time.o 
extra_pts.o thermo_int.o reorderwat.o matinv.o decomp.o ../lapack/lapack.a 
../blas/blas.a ../lib/nxtsec.o /tmp/mbusv/amber7/src/Machines/spx/sys.a 
-L/usr/lpp/mass -L/usr/lpp/mass /scrhome/mbusv/amber7/lib/lapack_rs6k.a 
-lblas
ld: 0711-317 ERROR: Undefined symbol: .mp_stopall
ld: 0711-317 ERROR: Undefined symbol: .mp_environ
ld: 0711-317 ERROR: Undefined symbol: .mp_task_query
ld: 0711-317 ERROR: Undefined symbol: .mp_bcast
ld: 0711-317 ERROR: Undefined symbol: .mp_sync
ld: 0711-317 ERROR: Undefined symbol: .mp_brecv
ld: 0711-317 ERROR: Undefined symbol: d_vadd
ld: 0711-317 ERROR: Undefined symbol: .mp_combine
ld: 0711-317 ERROR: Undefined symbol: .vrsqrt
ld: 0711-317 ERROR: Undefined symbol: .vexp
ld: 0711-317 ERROR: Undefined symbol: .mp_reduce
ld: 0711-317 ERROR: Undefined symbol: .mp_send
ld: 0711-345 Use the -bloadmap or -bnoquiet option to obtain more 
information.
make: 1254-004 The error code from the last command is 1.

Stop.
make: 1254-004 The error code from the last command is 2.

Stop.
-------------------------------------------------------------------------
I have downloaded the lapack for SP3 (which I could not trace here). Now I 
see something related to MPI is not working... I am not sure where to look 
for.

Can anyone help me please?

Thanks very much in advance,
-Sanjeev

On Thu, 20 Jun 2002, Thomas A. Spraggins wrote:

To get egb.f to compile using the Machine.sp2 file (which
includes -DMASSLIB), I had to change lines 638 and 641 of egb.f.  Line 638
had no continuation mark in column 6, and line 641 had the mark, but in
column 7.

I didn't see anything about this in the READMEs or bugfixes (but maybe I
missed it).

Tom Spraggins
tas_at_virginia.edu