<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0 Transitional//EN">
<HTML><HEAD>
<META http-equiv=Content-Type content="text/html; charset=gb2312">
<META content="MSHTML 6.00.2900.2722" name=GENERATOR>
<STYLE></STYLE>
</HEAD>
<BODY bgColor=#ffffff>
<DIV><FONT face=Arial size=2>dear list users,</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>I have successfully compiled all programs of
espresso 2.1.5 on a P4 cluster with very aggressive optimization</FONT></DIV>
<DIV><FONT face=Arial size=2>options (-O3 -tpp7 -xN -unroll -r8 -pc64). pw.x
works very well both in serial and parallel runs but cp.x and
fpmd.x</FONT></DIV>
<DIV><FONT face=Arial size=2>don't. Although cp.x works in serial run, it failed
in parallel execution. fpmd.x is the worst, it fails in both serial</FONT></DIV>
<DIV><FONT face=Arial size=2>and parallel runs.</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>fpmd.x (example21)</FONT></DIV>
<DIV><FONT face=Arial size=2>both serial and parallel runs (serial is run on
local computer) got same error message as below (memory </FONT></DIV>
<DIV><FONT face=Arial size=2>addresses are different):</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>... some results of calculation (mostly
initialization, I think) ...</FONT></DIV>
<DIV><FONT face=Arial size=2>running the calculation with 32 H2O
molecules...</FONT></DIV>
<DIV><FONT face=Arial size=2>*** glibc detected *** free(): </FONT><FONT
face=Arial size=2>invalid next size (fast) : 0x1bebfad8 ***</FONT></DIV>
<DIV><FONT face=Arial size=2>forrtl: error (76): IOT trap signal</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>cp.x (example18)</FONT></DIV>
<DIV><FONT face=Arial size=2>serial run is OK. parallel run got error
below:</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>... some results of calculation ...</FONT></DIV>
<DIV><FONT face=Arial size=2>forrtl: No such file or directory</FONT></DIV>
<DIV><FONT face=Arial size=2>forrtl: severe (29): file not found, unit 93, file
/my/home/espresso-2.1.5/examples/example18/results/ .//fort.93</FONT></DIV>
<DIV><FONT face=Arial size=2>......</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Note: the serial and parallel runs use same
parallel version of cp.x and fpmd.x.</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>I also tried to compile a less optimized version
with option -O2 -tpp7 -r8 -pc64, but got same problem.</FONT></DIV>
<DIV><FONT face=Arial size=2>In both aggressive and less optimized versions,
Intel MKL libraries were linked statically (-i-static option). Other
</FONT></DIV>
<DIV><FONT face=Arial size=2>libraries may be linked dynamically. But my compute
nodes are homogenous architecture with precisely equivalent</FONT></DIV>
<DIV><FONT face=Arial size=2>OS and other stuff, including Intel icc, ifort, and
MKL.</FONT></DIV>
<DIV><FONT face=Arial size=2></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></FONT> </DIV>
<DIV><FONT face=Arial size=2>Huiqun Zhou</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Can anybody give me a
pointer?</FONT></DIV></BODY></HTML>