AMBER Archive (2007)

Subject: AMBER: problem with sander

From: Seth Lilavivat (sethl_at_gatech.edu)
Date: Fri Feb 09 2007 - 11:43:14 CST

Dear Amber Community,

I don't believe my sander is installed properly. When I compile sander there is
no message saying that it was successful. Here are some of the last few lines
of output to the screen when running "make install"

make[1]: Entering directory `/usr/local/amber8/src/lib'
make[1]: `mexit.o' is up to date.
make[1]: Leaving directory `/usr/local/amber8/src/lib'
ifort -FR -o ambmask ambmask.o findmask.o \
        amopen.o ../lib/mexit.o ../lib/nxtsec.o
/bin/mv sander sander.LES sander.QMMM ambmask ../../exe

One of the test cases fails. In /test/pheTI the out.p1.dif file looks like
this:

190c190
< Ewald error estimate: 0.5094E-16 

---
>  Ewald error estimate:   0.0000

My current setup is:  AMD64, RedHat EL4, Intel iFort 9.1.036, and Amber 8.  I
have applied all of the bugfixes as well. Thanks everyone again for there help.

Thanks,
Seth Lilavivat
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