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<DIV><FONT size=2 face=Arial>Hi everyone,</FONT></DIV>
<DIV><FONT size=2 face=Arial></FONT> </DIV>
<DIV><FONT size=2 face=Arial>I have just installed Gromacs (version 4.0.7), run
the test sets (gmxtest-4.0.4) and got few failures. I looked at the
relevant 'checkpot.out' and 'checkvir.out' files as suggested in previous
messages.</FONT></DIV>
<DIV><FONT size=2 face=Arial></FONT> </DIV>
<DIV><FONT size=2 face=Arial>For the 'complex' tests I got no differences
in the 'checkpot.out', only in the 'checkvir.out'. </FONT><FONT size=2
face=Arial>Some of the differences in 'checkvir.out' are quite large (see below
example for water).</FONT></DIV>
<DIV><FONT size=2 face=Arial>For the 'kernel' tests I get differences both in
'checkpot.out' and in 'checkvir.out' and the differences are significant (see
below example for kernel020).</FONT></DIV>
<DIV><FONT size=2 face=Arial></FONT> </DIV>
<DIV><FONT size=2 face=Arial>- Should I check any other files?</FONT></DIV>
<DIV><FONT size=2 face=Arial>- What should I do when the differences
are significant? (I just installed gromacs with no errors)</FONT></DIV>
<DIV><FONT size=2 face=Arial></FONT> </DIV>
<DIV><FONT size=2 face=Arial>Thanks for your help,</FONT></DIV>
<DIV><FONT size=2 face=Arial>Efrat</FONT></DIV>
<DIV><FONT size=2 face=Arial></FONT> </DIV>
<DIV><FONT size=2 face=Arial></FONT> </DIV>
<DIV><FONT size=2
face=Arial>___________________________________________________________</FONT></DIV>
<DIV><FONT size=2 face=Arial>complex/water/checkpot.out:</FONT></DIV>
<DIV><FONT size=2 face=Arial></FONT> </DIV>
<DIV><FONT size=2 face=Arial>There are 31 terms in the energy files</DIV>
<DIV>There are 3 terms to compare in the energy files<BR>Files read
succesfully</DIV>
<DIV>____________________________________________________________</DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV>_____________________________________________________________</DIV>
<DIV>complex/water/checkvir.out:</DIV>
<DIV> </DIV>
<DIV>Pressure (bar) step
50: 46893.3, step
50:
44899<BR>Vir-XX
step 50: -6211.69, step
50:
-6371.98<BR>Vir-XY
step 50: -2423.21, step
50:
-1880.85<BR>Vir-XZ
step 50: 667.327, step
50:
381.986<BR>Vir-YX
step 50: -2422.22, step
50:
-1880.17<BR>Vir-YY
step 50: -3194.86, step
50:
-2649.86<BR>Vir-YZ
step 50: -2208.7, step
50:
-2616.43<BR>Vir-ZX
step 50: 667.878, step
50:
382.404<BR>Vir-ZY
step 50: -2207.77, step
50:
-2616.81<BR>Vir-ZZ
step 50: -1482.41, step
50:
-752.677<BR>_____________________________________________________________</DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV>_____________________________________________________________</DIV>
<DIV>kernel/kernel020/checkpot.out:</DIV>
<DIV> </DIV>
<DIV>LJ-14
step 0: -63.1209,
step 0:
6.50742<BR>Potential step
0: -321.601, step
0:
-251.972<BR>_____________________________________________________________</DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV>_____________________________________________________________</DIV>
<DIV>kernel/kernel020/checkvir.out:</DIV>
<DIV> </DIV>
<DIV>LJ-14
step 0: -63.1209,
step 0:
6.50742<BR>Potential step
0: -321.601, step
0: -251.972<BR>Kinetic En.
step 0: 15.0135,
step 0: 29.0739<BR>Total
Energy step 0:
-306.588, step 0:
-222.898<BR>Temperature step
0: 1.93226, step
0: 3.74185<BR>Pressure (bar)
step 0: -3095.37,
step 0:
-2497.79<BR>Vir-XX
step 0: 1127.45,
step 0:
1075.85<BR>Vir-XY
step 0: 63.524,
step 0:
21.7761<BR>Vir-XZ
step 0: -264.813,
step 0:
-260.354<BR>Vir-YX
step 0: 63.5241,
step 0:
21.777<BR>Vir-YY
step 0: 803.252,
step 0:
581.702<BR>Vir-ZX
step 0: -264.813,
step 0:
-260.354<BR>Vir-ZZ
step 0: 321.207,
step 0:
176.573<BR>______________________________________________________________</DIV></FONT></BODY></HTML>