[CPMD-list] Questions: CPMD make warning & run anomally(?)

[John Kofi Dogbe]

Hi CPMD Users,

I have recently set up a small rocks cluster (6-nodes) using AMD Athlon64
processor. I'm using the Intel Compiler with the EMT64 support. As a
start, I decided to compile the serial version of CPMD using Dr. Axel
Kohlmeyer's make file "BOCHUM-AMD64-IFORT". Anyways, I got the following
warning during the make:

fortcom: Warning: ./cnst_dyn.inc, line 75: Because of COMMON, the
alignment of object is inconsistent with its type   [IP_CVPAR]
     &          (IP_CVPAR,CVPAR),
-----------------^
... I got similar warnings regarding other .inc files. I got the CPMD
executable all right. Are these warnings to be worried about? In other
words, would these affect running cpmd executable?

By the way what is the suggested Makefile (or flags) to be able to
successfully build the parallel version? I have the following: mpi(intel),
mpich (built with intel and gnu compiler) and lam (intel and gnu compiler
builds). Which one should I compile against? I only have intel fortran
installed apart from GNU cc. Can I use ifort and icc instead of ifort and
cc (gcc)?

I recently re-run some old geometry optimization jobs for ammonia. The
weird thing was that the total energy adds up to 0.0au. I re-run the job
again and I was not able to repeat this ... here's the section of
the input file which might be of interest:

 (K+E1+L+N+X)           TOTAL ENERGY =            0.00000000 A.U.
 (K)                  KINETIC ENERGY =            6.87095299 A.U.
 (E1=A-S+R)     ELECTROSTATIC ENERGY =           -8.34988646 A.U.
 (S)                           ESELF =            9.30865321 A.U.
 (R)                             ESR =            0.89152736 A.U.
 (L)    LOCAL PSEUDOPOTENTIAL ENERGY =           -8.76304363 A.U.
 (N)      N-L PSEUDOPOTENTIAL ENERGY =            2.13094189 A.U.
 (X)     EXCHANGE-CORRELATION ENERGY =           -3.58420432 A.U.
          GRADIENT CORRECTION ENERGY =           -0.20857142 A.U.
... everything looks all right. I run this job on an SGI Origin 200.
Any ideas what could have caused this? As you can see, it just didn't add
up the K+E1+L+N+X.

Thank you.
John
--
**The first is not necessarily the Leader**

	"If I have spoken evil, bear witness of the evil:
		but if well, why smitest thou me?"
				-- Jesus Christ (John, 18:23)