<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=utf-8">
</head>
<body text="#000000" bgcolor="#FFFFFF">
<p>Try a different ifort compiler version or a different compiler
(such as gfortran). That error is likely to be caused by a bug in
the version of the compiler that you are using:<br>
</p>
<p><font face="Times New Roman"><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14923.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14923.html</a></font><br>
</p>
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15459.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15459.html</a><br>
<br>
<div class="moz-cite-prefix">On 10/4/2017 7:09 AM, Rui Mario da
Silva Costa wrote:<br>
</div>
<blockquote type="cite"
cite="mid:d083c82a70e4c9ee9c2a106cefa8afba@fc.up.pt">
<meta http-equiv="Content-Type" content="text/html; charset=utf-8">
<p>Dear WIEN2k users,</p>
<p>I am trying to do an AFM GGA+U simulation on GdMnO3, for this I
created a supercell to define the up and down spins and every
time I run the simulation with U, it crashes in the first cycle
with the message "forrtl: severe (39): error during read, unit
9, file (...)/case.vectorup" and the .dayfile says "LAPWDM
crashed".</p>
<p>I tried doing the simulations in serial and parallel mode but
both give the same error and without the "-orb" option the
simulation runs fine. Also, if I try to do a ferromagnetic
simulation in the original structure (i.e., no supercell) with
U, the simulation runs fine as well.</p>
<p>I am running WIEN2k_14.2 and have the 2016.3.210 ifort version.</p>
<p><strong>1) Output error</strong></p>
<p>forrtl: severe (39): error during read, unit 9, file
/home/meu-pc/WIEN2k/GdMnO3_AFM/./GdMnO3_AFM.vectorup_1<br>
Image PC Routine Line Source <br>
lapwdmc 000000000042D1F3 Unknown Unknown Unknown<br>
lapwdmc 000000000044A634 Unknown Unknown Unknown<br>
lapwdmc 000000000040F170 l2main_ 141 l2main_tmp.f<br>
lapwdmc 00000000004146CC MAIN__ 267 lapwdm.f<br>
lapwdmc 0000000000402F1E Unknown Unknown Unknown<br>
libc.so.6 00002B216F519F45 Unknown Unknown Unknown<br>
lapwdmc 0000000000402E29 Unknown Unknown Unknown</p>
<p><span>forrtl: severe (39): error during read, unit 9, file
/home/meu-pc/WIEN2k/GdMnO3_AFM/./GdMnO3_AFM.vectorup_2<br>
</span>(...)</p>
<p><span>forrtl: severe (39): error during read, unit 9, file
/home/meu-pc/WIEN2k/GdMnO3_AFM/./GdMnO3_AFM.vectorup_3<br>
(...)</span></p>
<p><span>forrtl: severe (39): error during read, unit 9, file
/home/meu-pc/WIEN2k/GdMnO3_AFM/./GdMnO3_AFM.vectorup_4<br>
(...)</span></p>
<p><span>forrtl: severe (39): error during read, unit 9, file
/home/meu-pc/WIEN2k/GdMnO3_AFM/./GdMnO3_AFM.vectorup_5<br>
(...)</span></p>
<p><strong>2) .dayfile</strong></p>
<p>start (Wed Oct 4 11:46:56 WEST 2017) with lapw0 (40/99 to go)<br>
cycle 1 (Wed Oct 4 11:46:56 WEST 2017) (40/99 to go)<br>
(...)<br>
> lapw2 -dn -p -c -orb (11:53:37) running LAPW2 in parallel
mode<br>
localhost 11.0u 0.4s 0:11.86 97.2% 0+0k 8+80808io 0pf+0w<br>
localhost 10.9u 0.4s 0:11.45 99.3% 0+0k 0+70680io 0pf+0w<br>
localhost 11.0u 0.3s 0:11.94 95.3% 0+0k 0+70680io 0pf+0w<br>
localhost 10.9u 0.4s 0:11.55 98.6% 0+0k 0+70680io 0pf+0w<br>
localhost 5.1u 0.1s 0:05.28 99.2% 0+0k 8+70680io 0pf+0w<br>
Summary of lapw2para:<br>
localhost user=48.9 wallclock=52.08<br>
52.1u 1.9s 0:21.79 248.3% 0+0k 24+436080io 0pf+0w<br>
> lapwdm -up -p -c (11:53:59) running LAPWDM in parallel mode<br>
** LAPWDM crashed!<br>
0.0u 0.0s 0:06.37 1.8% 0+0k 0+880io 0pf+0w<br>
error: command
/home/meu-pc/Programs/WIEN2k/WIEN2k_14.2/lapwdmcpara -up -c
uplapwdm.def failed</p>
<p>> stop error</p>
<p><strong>3) uplapwdm_x.error files, x=1,2,3,4,5</strong></p>
<p>Error in LAPW2DM</p>
<p><strong>4) uplapwdm.error file</strong></p>
<p>** Error in Parallel LAPWDM</p>
<p><strong>5) ls -alsrt *vector*</strong></p>
<p>165624 -rw-r--r-- 1 meu-pc <span>meu</span>-pc 169595850 Oct 4
11:05 GdMnO3_AFM.vectorup<br>
165628 -rw-r--r-- 1 <span>meu</span>-pc <span>meu</span>-pc
169596218 Oct 4 11:11 GdMnO3_AFM.vectordn<br>
36824 -rw-r--r-- 1 meu-pc meu-pc 37705040 Oct 4 11:49
GdMnO3_AFM.vectorup_2<br>
36824 -rw-r--r-- 1 meu-pc meu-pc 37705040 Oct 4 11:49
GdMnO3_AFM.vectorup_4<br>
36700 -rw-r--r-- 1 meu-pc meu-pc 37580076 Oct 4 11:49
GdMnO3_AFM.vectorup_1<br>
36672 -rw-r--r-- 1 meu-pc meu-pc 37551036 Oct 4 11:49
GdMnO3_AFM.vectorup_3<br>
18548 -rw-r--r-- 1 meu-pc meu-pc 18989834 Oct 4 11:50
GdMnO3_AFM.vectorup_5<br>
36824 -rw-r--r-- 1 meu-pc meu-pc 37704960 Oct 4 11:52
GdMnO3_AFM.vectordn_4<br>
36652 -rw-r--r-- 1 meu-pc meu-pc 37530544 Oct 4 11:52
GdMnO3_AFM.vectordn_1<br>
36672 -rw-r--r-- 1 meu-pc meu-pc 37551036 Oct 4 11:52
GdMnO3_AFM.vectordn_3<br>
36824 -rw-r--r-- 1 meu-pc meu-pc 37704960 Oct 4 11:52
GdMnO3_AFM.vectordn_2<br>
18548 -rw-r--r-- 1 meu-pc meu-pc 18989834 Oct 4 11:53
GdMnO3_AFM.vectordn_5</p>
<p>I found that the 14.2 WIEN2k version gave an error in LAPW2DM
and that it has a patch (<a
href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12595.html"
moz-do-not-send="true">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12595.html</a>)
but that was for simulations with spin-orbit, which mine do not
have. Does this have anything to do with my error, if not, what
can I do to fix this?</p>
<p>Thank you for your help.</p>
<p>Best regards,<br>
Rui Costa.</p>
</blockquote>
</body>
</html>