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<DIV><FONT face=Arial size=2>Dear Sir,</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>We are trying to use PWSCF on IBM machines (sp3),
in order to run adenine molecule, but we have encountered the
following problem</FONT><FONT face=Arial size=2>:</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>When running (in serial processing), the
process stops with the following error message:</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT size=4>Fatal error in routine `allocate_complex_2d': Memory
allocation failed<BR></FONT></DIV>
<DIV><FONT face=Arial size=2>We are using the following input:</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV>
<DIV><FONT face=Arial color=#008000 size=2><STRONG>C5H5N5 molecule +
relax<BR>C5H5N5<BR> &control<BR>
calculation='scf'<BR>
restart_mode='from_scratch',<BR>
prefix='C5H5N5',<BR> pseudo_dir =
'/u/wyllian/PWSCF/pseudo//',<BR>
outdir='/u/wyllian/PWSCF/tmp//'<BR> /<BR> &system<BR>
ibrav=0, nat=15, ntyp=3,<BR> ecutwfc = 34.0, ecutrho =
144.0<BR> /<BR> &electrons<BR> conv_thr =
1.0d-8<BR> mixing_beta =
0.3<BR> /<BR>ATOMIC_SPECIES<BR> C 12.0107
C.pbe-van_bm.UPF<BR> H 1.00794 H.pbe-van_bm.UPF<BR> N 14.00674
N.pbe-van_bm.UPF<BR>ATOMIC_POSITIONS {bohr}<BR> C -2.487557
1.436192 0.000000<BR> C 0.000000 5.744770
0.000000<BR> C 2.520289 4.289680
0.000000<BR> C 2.520289 1.379501
0.000000<BR> C 7.077921 1.977705 0.000000<BR> H
-4.271399 0.406291 0.000000<BR> H -1.651255
9.784146 0.000000<BR> H 1.651255 9.784146
0.000000<BR> H 8.754838 0.781572
0.000000<BR> H 6.445254 -0.945077 0.000000<BR> N
0.000000 0.000000 0.000000<BR> N -2.487557 4.308577
0.000000<BR> N 0.000000 8.617154
0.000000<BR> N 4.855797 5.440072
0.000000<BR> N 4.799105 0.229109 0.000000
<BR>CELL_PARAMETERS {cubic}<BR> 28.0 0.0 0.0<BR> 0.0
28.0 0.0<BR> 0.0 0.0 28.0<BR>K_POINTS {automatic}<BR> 1 1
1 0 0 0<BR></STRONG></FONT><FONT face=Arial color=#008000
size=2><STRONG></DIV></STRONG></FONT></DIV>
<DIV><FONT face=Arial size=2>and the following script to submit the
job:</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV>
<DIV><FONT face=Arial color=#008000 size=2>#@ executable =
run-adenina</FONT></DIV>
<DIV><FONT face=Arial color=#008000 size=2>#@ job_name = job</FONT></DIV>
<DIV><FONT face=Arial color=#008000 size=2>#@ error = erro1</FONT></DIV>
<DIV><FONT face=Arial color=#008000 size=2>#@ notify_user =
phywbs@yahoo.com.br</FONT></DIV>
<DIV><FONT face=Arial color=#008000 size=2>#@ notification =
complete</FONT></DIV>
<DIV><FONT color=#008000>#@requirements = ((Feature == "power3") &&
(Memory >= 512))</FONT></DIV>
<DIV><FONT color=#008000><FONT face=Arial size=2>#@ class = small</FONT>
</FONT></DIV>
<DIV><FONT face=Arial color=#008000 size=2>#@ queue</FONT> </DIV></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>We have already done the following replacements in
install/Make.ibm:</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2> -qalias=nointptr
-I../include -O3 -qstrict -qarch=com \</FONT><BR><FONT face=Arial
size=2> instead of</FONT></DIV>
<DIV><FONT face=Arial size=2> -qalias=nointptr
-I../include -O3 -qstrict -qarch=auto -qtune=auto \<BR></FONT></DIV>
<DIV><FONT face=Arial size=2> and<BR><BR>
LFLAGS = $(LIBS) -bmaxdata:2048000000</FONT><BR><FONT face=Arial size=2>instead
of </FONT></DIV>
<DIV><FONT face=Arial size=2> LFLAGS = $(LIBS)
-s</FONT><BR></DIV>
<DIV><FONT face=Arial size=2>What to do?</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Thanks in advance.</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Eduardo Kojy Takahashi</FONT></DIV></BODY></HTML>