Dear Sir/Madam,
I am trying to build amber 10 using ICC 11.0.081 on SLES 10 SP2 and the
test fails with info given at the end of the mail.
*Please let me know if you have any recommendations to resolve this issue*
Steps that is followed are as follows:
To build:
In amber10/src do following
1. For amber tools ./configure_at gcc
2. For amber tools make -f Makefile_at
3. source /opt/intel/bin/ifortvars.sh
4. ./configure_amber ifort
5. make -f Makefile_at
6. make serial
To test in amber10/test
1. make test
Failures from test are as follows, please let me know if you have some
recommendations to resolve this issue
possible FAILURE: check mdout.tip5p.dif
/amber10/test/tip5p
180,181d179
< EKCMT = 0.2952 VIRIAL = 9.6699 VOLUME =
0.0001
<
Thanks,
Raj
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Received on Wed Aug 19 2009 - 23:18:34 PDT
