<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Dear Sandeep,<div><br></div><div>thank you. The message sent yesterday night was more than enough.</div><div>I will check this and come back to you at my soonest convenience.</div><div>Thanks</div><div>Teo</div><div><br></div><div><div><div><div>On Nov 24, 2011, at 7:11 AM, Sandeep Kumar Reddy wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite">Dear all,<br> I have a problem in restarting an MD run in which a bond is restrained using an harmonic potential. For convenience, i am using a simple system which describes the problem that i have. <br><br>Please
find the enclosed files. One (run-20steps.tar.gz) is run for 20
steps. And the other (run-10steps.tar.gz) is run for 10 steps intially,
and later, it is ran for 10 steps by making restart option active. <br>
<br>Comparing COLVAR files in both of them (run-20steps & run-10steps/restart) , these two are not same. <br><br>They show differences from 11th step onwards. Following is the differences between two files.<br><br>
<b>run-20steps </b><br><br> 0.0 5.66918 0.00000 0.00000 0.00000 0.00000<br>
0.5 5.66873 0.00000 0.00000 0.00000 0.00000<br> 1.0 5.67069 0.00000 0.00000 0.00000 0.00000<br> 1.5 5.67606 0.00000 0.00000 0.00000 0.00000<br>
2.0 5.68504 0.00000 0.00000 0.00000 0.00000<br> 2.5 5.69723 0.00000 0.00000 0.00000 0.00000<br> 3.0 5.71350 0.00000 0.00000 0.00000 0.00000<br>
3.5 5.73302 0.00000 0.00000 0.00000 0.00000<br> 4.0 5.75500 0.00000 0.00000 0.00000 0.00000<br> 4.5 5.78081 0.00000 0.00000 0.00000 0.00000<br>
5.0 5.80860 0.00000 0.00000 0.00000 0.00000<br> 5.5 5.83979 0.00000 0.00000 0.00000 0.00000<br> 6.0 5.87412 0.00000 0.00000 0.00000 0.00000<br>
6.5 5.91052 0.00000 0.00000 0.00000 0.00000<br> 7.0 5.95146 0.00000 0.00000 0.00000 0.00000<br> 7.5 5.99398 0.00000 0.00000 0.00000 0.00000<br>
8.0 6.03912 0.00000 0.00000 0.00000 0.00000<br> 8.5 6.08574 0.00000 0.00000 0.00000 0.00000<br> 9.0 6.13265 0.00000 0.00000 0.00000 0.00000<br>
9.5 6.18166 0.00000 0.00000 0.00000 0.00000<br> 10.0 6.23256 0.00000 0.00000 0.00000 0.00000<br><br><b>run-10steps/restart :</b><br><br><br> 0.0 5.66918 0.00000 0.00000 0.00000 0.00000<br>
0.5 5.66873 0.00000 0.00000 0.00000 0.00000<br> 1.0 5.67069 0.00000 0.00000 0.00000 0.00000<br> 1.5 5.67606 0.00000 0.00000 0.00000 0.00000<br>
2.0 5.68504 0.00000 0.00000 0.00000 0.00000<br> 2.5 5.69723 0.00000 0.00000 0.00000 0.00000<br> 3.0 5.71350 0.00000 0.00000 0.00000 0.00000<br>
3.5 5.73302 0.00000 0.00000 0.00000 0.00000<br> 4.0 5.75500 0.00000 0.00000 0.00000 0.00000<br> 4.5 5.78081 0.00000 0.00000 0.00000 0.00000<br>
5.0 5.80860 0.00000 0.00000 0.00000 0.00000<br> 5.0 5.80860 0.00000 0.00000 0.00000 0.00000<br> 5.5 5.83553 0.00000 0.00000 0.00000 0.00000<br>
6.0 5.86568 0.00000 0.00000 0.00000 0.00000<br> 6.5 5.89804 0.00000 0.00000 0.00000 0.00000<br> 7.0 5.93505 0.00000 0.00000 0.00000 0.00000<br>
7.5 5.97381 0.00000 0.00000 0.00000 0.00000<br> 8.0 6.01535 0.00000 0.00000 0.00000 0.00000<br> 8.5 6.05853 0.00000 0.00000 0.00000 0.00000<br>
9.0 6.10216 0.00000 0.00000 0.00000 0.00000<br> 9.5 6.14804 0.00000 0.00000 0.00000 0.00000<br> 10.0 6.19596 0.00000 0.00000 0.00000 0.00000<br>
<br><br>After restart, both files do not reproduce the same numbers. I expect both runs should produce similar output. I tried many options, but nothing helped me. Please help me in this regard.<br><br>Thanks.<br><br><br>
Regards,<br>Sandeep<br><div><br class="webkit-block-placeholder"></div>
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<span><run-20steps.tar.gz></span><span><run-10steps.tar.gz></span></blockquote></div><br></div></div></body></html>