[gmx-developers] cpt overwritten by empty file

[David van der Spoel]

Hi,

I found a problem with checkpoint files:
-rw-r--r-- 1 x_davva x_davva 635264 Aug 14 04:49 mutant20.cpt
-rw-r--r-- 1 x_davva x_davva 635264 Aug 14 04:49 mutant20_prev.cpt
-rw-r--r-- 1 x_davva x_davva      0 Aug 14 04:49 mutant21.cpt
-rw-r--r-- 1 x_davva x_davva      0 Aug 14 04:49 mutant21_prev.cpt
-rw-r--r-- 1 x_davva x_davva      0 Aug 14 04:49 mutant22.cpt
-rw-r--r-- 1 x_davva x_davva      0 Aug 14 04:49 mutant22_prev.cpt
-rw-r--r-- 1 x_davva x_davva      0 Aug 14 04:49 mutant27.cpt
-rw-r--r-- 1 x_davva x_davva 635264 Aug 14 04:49 mutant27_prev.cpt

As you see in some cases the _prev.cpt files have been overwritten by a 
newer, empty file. This means that I have no way of continuing my (REMD) 
run from the checkpoint file (but I have trr files). Maybe we need a 
check before overwriting the _prev.cpt file?

This was done with a quite recent head branch
[neolith1:mutant/REMD] % ls -l `which mdrun`
-rwxr-xr-x 1 x_davva x_davva 3700870 Jul  7 08:08 
/home/x_davva/software-4.5b/bin/mdrun

Cheers,
-- 
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se