Dr. Niharendu Choudhury wrote:
Dear David van der Spoel,
Yes, you are absolutely right. Now it works.
But there are two FAILED cases, namely,
FAILED. Check files in acetonitrilRF
FAILED. Check files in dec+water
How to fix these two?
Please read the text on the wiki.
http://wiki.gromacs.org/index.php/Test-set
Nihar
Quoting David van der Spoel <[EMAIL PROTECTED]>:
Dr. Niharendu Choudhury wrote:
Hi all users,
I have successfully installed gromacs-3.3.3 with fftw-3.1.2 in a LINUX
cluster x86_64 machines with both enable-mpi option and without it. But
after
compilation in each of the two cases (with and without mpi) when I ran
make tests
following errors/failed messages result for all the simple and complex
tests.
Can anybody help me? Part of the on-screen messages are as follows:
No topol.tpr file in angles1. grompp failed
FAILED. Check files in angles1
No topol.tpr file in angles125. grompp failed
FAILED. Check files in angles125
No topol.tpr file in bham. grompp failed
FAILED. Check files in bham
No topol.tpr file in bonds1. grompp failed
...........
Most likely grompp is not in your search path. Check grompp.out in the
subdirectories.
Sincerely
Niharendu Choudhury
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* Dr. Niharendu Choudhury Tel: 91-22-2559 5089 *
* Theoretical Chemistry Section, Fax: 91-22-2550 5151 *
* RC & CD Division, Chemistry Group, 91-22-2551-9613 *
* Mod. Lab, Email: [EMAIL PROTECTED] *
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--
David van der Spoel, Ph.D.
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax: +4618511755.
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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*************************************************************************
* *
* Dr. Niharendu Choudhury Tel: 91-22-2559 5089 *
* Theoretical Chemistry Section, Fax: 91-22-2550 5151 *
* RC & CD Division, Chemistry Group, 91-22-2551-9613 *
* Mod. Lab, Email: [EMAIL PROTECTED] *
* Trombay, Mumbai-400 085 *
* INDIA *
* *
* Residence Tel. No. 91-22-2552 7832 *
*************************************************************************
-------------------------------------------------
_______________________________________________
gmx-users mailing list [email protected]
http://www.gromacs.org/mailman/listinfo/gmx-users
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--
David van der Spoel, Ph.D.
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax: +4618511755.
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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