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<div style="direction:ltr; font-family:Tahoma; color:#000000; font-size:10pt">Dear Molpro users,
<br>
<br>
I trying to run MOLPRO files on a cluster in parallel mode ( on 3 nodes) , however the program gets stuck at one point and gives me the following error:<br>
<br>
<b><span style="font-size:12.0pt; line-height:115%; font-family:"Times New Roman","serif"">ERROR in 'abs(expr)' operand type mismatch</span><br>
</b><br>
followed by <br>
<span style="font-size:12.0pt; line-height:115%; font-family:"Times New Roman","serif"">A<b>RMCI aborting -18084 (0xffffb95c).<br>
ERROR in 'abs(expr)' operand type mismatch</b><br>
<br>
then followed by:<br>
<br>
</span><span style="font-size:12.0pt; line-height:115%; font-family:"Times New Roman","serif""><span style="font-size:12.0pt; line-height:115%; font-family:"Times New Roman","serif""> <b>ARMCI aborting 2 (0x2).<br>
system error message: Invalid argument<br>
</b><br>
If I run the same program on 1 node, I have: <br>
<br>
</span></span><br>
<span style="font-size:12.0pt; line-height:115%; font-family:"Times New Roman","serif""><span style="font-size:12.0pt; line-height:115%; font-family:"Times New Roman","serif""><span style="font-size:12.0pt; line-height:115%; font-family:"Times New Roman","serif""><b>ERROR
in 'abs(expr)' operand type mismatch</b><br>
<br>
<br>
but no ARMCI message, and the program finishes smoothly. <br>
<br>
I have attached to this mail a copy of 2 typical output error file, when the computation gets stuck.
<br>
On the corresponding .out file, the program stops after the first set of iterations ( as per below)<br>
<br>
<br>
</span></span></span><br>
<span style="font-size:12.0pt; line-height:115%; font-family:"Times New Roman","serif""><span style="font-size:12.0pt; line-height:115%; font-family:"Times New Roman","serif""><span style="font-size:12.0pt; line-height:115%; font-family:"Times New Roman","serif""></span></span></span>
<p class="MsoPlainText"><span style="font-family:"Courier New""><span style=""> </span>
ITER. STATE<span style=""> </span>ROOT<span style=""> </span>SQ.NORM<span style="">
</span>CORR.ENERGY<span style=""> </span>TOTAL ENERGY<span style=""> </span>ENERGY CHANGE<span style="">
</span>DEN1<span style=""> </span>VAR(S)<span style=""> </span>VAR(P)<span style="">
</span>TIME<br>
<span style=""> </span>1<span style=""> </span>1<span style=""> </span>
1<span style=""> </span>1.00000000<span style=""> </span>0.00000000<span style="">
</span>-121.47049571<span style=""> </span>0.00000000<span style=""> </span>
-0.05095026<span style=""> </span>0.86D-02<span style=""> </span>0.40D-02<span style="">
</span>717.74<br>
<span style=""> </span>1<span style=""> </span>2<span style=""> </span>
2<span style=""> </span>1.00000000<span style=""> </span>0.00000000<span style="">
</span>-121.43077151<span style=""> </span>0.00000000<span style=""> </span>
-0.05077280<span style=""> </span>0.91D-02<span style=""> </span>0.38D-02<span style="">
</span>717.74<br>
<span style=""> </span>1<span style=""> </span>3<span style=""> </span>
3<span style=""> </span>1.00000000<span style=""> </span>0.00000000<span style="">
</span>-121.35057309<span style=""> </span>0.00000000<span style=""> </span>
-0.05413138<span style=""> </span>0.16D-01<span style=""> </span>0.40D-02<span style="">
</span>717.74<br>
<span style=""> </span>1<span style=""> </span>4<span style=""> </span>
4<span style=""> </span>1.00000000<span style=""> </span>0.00000000<span style="">
</span>-121.32339433<span style=""> </span>0.00000000<span style=""> </span>
-0.04512373<span style=""> </span>0.57D-02<span style=""> </span>0.40D-02<span style="">
</span>717.74<br>
<span style=""> </span>1<span style=""> </span>5<span style=""> </span>
5<span style=""> </span>1.00000000<span style=""> </span>0.00000000<span style="">
</span>-121.22638896<span style=""> </span>0.00000000<span style=""> </span>
-0.05146752<span style=""> </span>0.14D-01<span style=""> </span>0.45D-02<span style="">
</span>717.74<br>
<span style=""> </span>1<span style=""> </span>6<span style=""> </span>
6<span style=""> </span>1.00000000<span style=""> </span>0.00000000<span style="">
</span>-121.01835267<span style=""> </span>0.00000000<span style=""> </span>
-0.04977523<span style=""> </span>0.30D-01<span style=""> </span>0.48D-02<span style="">
</span>717.74<br>
</span></p>
<span style="font-size:12.0pt; line-height:115%; font-family:"Times New Roman","serif""><span style="font-size:12.0pt; line-height:115%; font-family:"Times New Roman","serif""><span style="font-size:12.0pt; line-height:115%; font-family:"Times New Roman","serif"">*******computation
stops here**********<br>
<br>
<br>
Please can anyone help?<br>
<br>
<br>
Thank you.<br>
<br>
Nayla.</span></span><br>
</span></div>
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<td style="WIDTH: 467px"><font style="FONT-SIZE: 9pt" color="#003366" face="Tahoma">
<p>Dr. Nayla El-Kork<br>
Assistant Professor, Applied Mathematics and Sciences (Sharjah Campus)<br>
<img border="0" hspace="0" alt="" src="cid:logo121987d"><br>
Khalifa University of Science, Technology & Research (KUSTAR)<br>
P.O. Box: 573, Sharjah, UAE<br>
T : +971-(0)6-5978828<br>
F : +971-(0)6-5611789<br>
E : <a href="mailto:nayla.elkork@kustar.ac.ae">nayla.elkork@kustar.ac.ae</a></font></p>
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