[molpro-user] Compiling molpro2009.1 for AMD
jlane at chemistry.otago.ac.nz
Tue Dec 8 23:06:22 GMT 2009
I have just experienced the same errors compiling molpro 2009.1 (p26) yesterday afternoon. My system is a Nehalem Xeon, parallel mpi build (ga-4.2), Intel 11.1.038 compilers and MKL 10.2.0.013.
The tests that stop are:
I don't have any errors with the h2o_cc2.test but equally it doesn't appear to actually run, instead it just passes through the input and then exits.
The h2odimer_lccsdt1b.test fails with a max error very similar to yours.
I do not know what causes these errors but presume that they are only minor and can be ignored.
From: molpro-user-bounces at molpro.net [molpro-user-bounces at molpro.net] On Behalf Of Holger Naundorf [naundorf at chemie.fu-berlin.de]
Sent: Wednesday, December 09, 2009 4:44 AM
To: Molpro-user at molpro.net
Subject: [molpro-user] Compiling molpro2009.1 for AMD
I have built molpro 2009.1 (p26) on an AMD Opteron machine using the
Intel 11.1 compilers. This Version was serial and not using any external
BLAS/Lapack. The compiling went without any hitch, but I get several
tests which fail, namely:
do not give any error message, simply continue running - right now I
have not noted where exactely they stop, but they stop doing anything
and just stay at 100% CPU and do not terminate.
has some I/O trouble:
READM: RECORD= 6100.7 EXTENSION= 0 OFFSET= 0. ADDRESS=
16130. LEN= 47 IMPLEMENTATION=df
CURRENT WRITTEN FILE LENGTH: 15519.TRYING TO READ UP TO ADDRESS:
? Trying to read beyond end of file
? The problem occurs in readm
and h2odimer_lccsdt1b.test has a too large error:
Results for job h2odimer_lccsdt1b.test
ERRORS DETECTED in h2odimer_lccsdt1b.test Max error for
PROG E E-EOLD
LCCSDT-1b0 -152.4901737 -1.68045020D-06
LCCSD(T0) -152.4900905 -3.77241349D-10
LCCSDT-1b1 -152.4903618 -1.91403464D-06
LCCSD(T1) -152.4902679 -3.51633389D-09
LCCSDT-1b -152.4903951 8.09356806D-07
LCCSD(T) -152.4903014 -3.28208216D-09
LCCSD(T) LCCSDT-1B LCCSD(T) LCCSDT-1B
LCCSD(T) LCCSDT-1B HF-SCF
-152.49030144 -152.49039507 -152.49026787 -152.49036177
-152.49009050 -152.49017366 -152.06213916
Are these bugs other people have already seen and can give some hints
what might cause them (compiler versions/switches etc)?
Dr. Holger Naundorf naundorf at chemie.fu-berlin.de
Freie Universität Berlin FB Biologie, Chemie,Pharmazie
Institut für Chemie Phone (++49)(+30)838-55383
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