Hello,
Last year I installed AmberTools 1.4 (with bugfixes 1 to 8)
with Portland Group compilers (PGI v. 7.2.3) on a Red Hat
RHEL4 64-bit Linux cluster (Intel Xeon nodes). I configured
with (serial mode)
cd $AMBERHOME/AmberTools/src
./configure pgi
(I added the -Kieee option to the compiler flags.)
The compilation went well and all tests passed.
I have now downloaded the latest bugfixes (1 to 20) and tried
to make a fresh install of the patched AmberTools 1.4, using
PGI 7.2.3, in serial mode, as before. The compilation went well,
but the antechamber sustiva test failed (all other tests passed).
The error in the output file antechamber.out is
---------------------------
Running: /usr/local/amber11_apr2011/bin/sqm -O -i sqm.in -o sqm.out
Error: cannot run "/usr/local/amber11_apr2011/bin/sqm -O -i sqm.in -o
sqm.out" of bcc() in charge.c properly, exit
---------------------------
And the last few lines of sqm.out are
-------------------------------------------------------------
RESULTS
-------------------------------------------------------------
iter sqm energy rms gradient
---- ------------------- -----------------------
xmin 10 -120.2732 kcal/mol 0.6248 kcal/(mol*A)
xmin 20 -120.3431 kcal/mol 0.0143 kcal/(mol*A)
xmin 30 -120.3449 kcal/mol 0.0300 kcal/(mol*A)
xmin 40 -120.3475 kcal/mol 0.0247 kcal/(mol*A)
xmin 50 -120.3498 kcal/mol 0.0276 kcal/(mol*A)
xmin 60 -120.3514 kcal/mol 0.0672 kcal/(mol*A)
xmin 70 -120.3536 kcal/mol 0.0381 kcal/(mol*A)
xmin 80 -120.3567 kcal/mol 0.1065 kcal/(mol*A)
xmin 90 -120.3617 kcal/mol 0.0445 kcal/(mol*A)
xmin 100 -120.3690 kcal/mol 0.0884 kcal/(mol*A)
xmin 110 -120.3760 kcal/mol 0.0677 kcal/(mol*A)
QMMM: ERROR!
QMMM: Unable to achieve self consistency to the tolerances specified
QMMM: No convergence in SCF after 1000 steps.
QMMM: E = -0.6141E+06 DeltaE = 0.1425E+00 DeltaP = 0.3742E-01
QMMM: Smallest DeltaE = 0.5668E-04 DeltaP = 0.1864E-02 Step = 98
----------------------
I then tried to build the newly released AmberTools 1.5 with
bugfixes 1 and 2, using the PGI compilers, but got an error making
the Python library.
Any suggestions how I can fix the antechamber/sustiva test
error for the patched AmberTools 1.4?
Thank you so much for any help.
Best regards,
Shan-Ho
-----------------------------
Shan-Ho Tsai
University of Georgia, Athens GA
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Received on Fri Apr 29 2011 - 09:30:03 PDT
