quantum-espresso-data 6.0-3.1 / usr / share / doc / quantum-espresso / html / node13.html

This file is indexed.

/usr/share/doc/quantum-espresso/html/node13.html is in quantum-espresso-data 6.0-3.1.

This file is owned by root:root, with mode 0o644.

The actual contents of the file can be viewed below. 

  1
  2
  3
  4
  5
  6
  7
  8
  9
 10
 11
 12
 13
 14
 15
 16
 17
 18
 19
 20
 21
 22
 23
 24
 25
 26
 27
 28
 29
 30
 31
 32
 33
 34
 35
 36
 37
 38
 39
 40
 41
 42
 43
 44
 45
 46
 47
 48
 49
 50
 51
 52
 53
 54
 55
 56
 57
 58
 59
 60
 61
 62
 63
 64
 65
 66
 67
 68
 69
 70
 71
 72
 73
 74
 75
 76
 77
 78
 79
 80
 81
 82
 83
 84
 85
 86
 87
 88
 89
 90
 91
 92
 93
 94
 95
 96
 97
 98
 99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 3.2 Final//EN">

<!--Converted with LaTeX2HTML 2008 (1.71)
original version by:  Nikos Drakos, CBLU, University of Leeds
* revised and updated by:  Marcus Hennecke, Ross Moore, Herb Swan
* with significant contributions from:
  Jens Lippmann, Marek Rouchal, Martin Wilck and others -->
<HTML>
<HEAD>
<TITLE>2.6 Running tests and examples</TITLE>
<META NAME="description" CONTENT="2.6 Running tests and examples">
<META NAME="keywords" CONTENT="user_guide">
<META NAME="resource-type" CONTENT="document">
<META NAME="distribution" CONTENT="global">

<META NAME="Generator" CONTENT="LaTeX2HTML v2008">
<META HTTP-EQUIV="Content-Style-Type" CONTENT="text/css">

<LINK REL="STYLESHEET" HREF="user_guide.css">

<LINK REL="next" HREF="node14.html">
<LINK REL="previous" HREF="node12.html">
<LINK REL="up" HREF="node7.html">
<LINK REL="next" HREF="node14.html">
</HEAD>

<BODY >
<!--Navigation Panel-->
<A NAME="tex2html279"
  HREF="node14.html">
<IMG WIDTH="37" HEIGHT="24" ALIGN="BOTTOM" BORDER="0" ALT="next" SRC="next.png"></A> 
<A NAME="tex2html275"
  HREF="node7.html">
<IMG WIDTH="26" HEIGHT="24" ALIGN="BOTTOM" BORDER="0" ALT="up" SRC="up.png"></A> 
<A NAME="tex2html269"
  HREF="node12.html">
<IMG WIDTH="63" HEIGHT="24" ALIGN="BOTTOM" BORDER="0" ALT="previous" SRC="prev.png"></A> 
<A NAME="tex2html277"
  HREF="node1.html">
<IMG WIDTH="65" HEIGHT="24" ALIGN="BOTTOM" BORDER="0" ALT="contents" SRC="contents.png"></A>  
<BR>
<B> Next:</B> <A NAME="tex2html280"
  HREF="node14.html">2.7 Installation tricks and</A>
<B> Up:</B> <A NAME="tex2html276"
  HREF="node7.html">2 Installation</A>
<B> Previous:</B> <A NAME="tex2html270"
  HREF="node12.html">2.5 Compilation</A>
 &nbsp; <B>  <A NAME="tex2html278"
  HREF="node1.html">Contents</A></B> 
<BR>
<BR>
<!--End of Navigation Panel-->

<H2><A NAME="SECTION00036000000000000000"></A>
<A NAME="SubSec:Examples"></A>
<BR>
2.6 Running tests and examples
</H2>

<P>
As a final check that compilation was successful, you may want to run some or
all of the examples. There are two different types of examples:

<UL>
<LI>automated tests. Quick and exhaustive, but not
meant to be realistic, implemented only for <TT>PWscf</TT> and <TT>CP</TT>.
</LI>
<LI>examples.
Cover many more programs and features of the Q<SMALL>UANTUM </SMALL>ESPRESSO distribution,
but they require manual inspection of the results.
</LI>
</UL>
Instructions for the impatient:
<PRE>
   cd PW/tests/
   ./check_pw.x.j
</PRE>
for <TT>PWscf</TT>;
<TT>PW/tests/README</TT> contains a list of what is tested.
For <TT>CP</TT>:
<PRE>
   cd CPV/tests/
   ./check_cp.x.j
</PRE>
Instructions for all others: edit file <TT>environment_variables</TT>,
setting the following variables as needed.
<BLOCKQUOTE>
BIN_DIR: directory where executables reside
<BR>
PSEUDO_DIR: directory where pseudopotential files reside
<BR>
TMP_DIR: directory to be used as temporary storage area

</BLOCKQUOTE>
The default values of BIN_DIR and PSEUDO_DIR should be fine,
unless you have installed things in nonstandard places. TMP_DIR
must be a directory where you have read and write access to, with
enough available space to host the temporary files produced by the
example runs, and possibly offering high I/O performance (i.e., don't
use an NFS-mounted directory). NOTA BENE: do not use a
directory containing other data: the examples will clean it!

<P>
If you have compiled the parallel version of Q<SMALL>UANTUM </SMALL>ESPRESSO (this
is the default if parallel libraries are detected), you will usually
have to specify a launcher program (such as <TT>mpirun</TT> or
<TT>mpiexec</TT>) and the number of processors: see Sec.<A HREF="node15.html#Sec:para">3</A> for
details. In order to do that, edit again the <TT>environment_variables</TT>
file
and set the PARA_PREFIX and PARA_POSTFIX variables as needed.
Parallel executables will be run by a command like this:
<PRE>
      $PARA_PREFIX pw.x $PARA_POSTFIX -i file.in &gt; file.out
</PRE>
For example, if the command line is like this (as for an IBM SP):
<PRE>
      poe pw.x -procs 4 -i file.in &gt; file.out
</PRE>
you should set PARA_PREFIX="poe", PARA_POSTFIX="-procs
4". Furthermore, if your machine does not support interactive use, you
must run the commands specified above through the batch queuing
system installed on that machine. Ask your system administrator for
instructions. For execution using OpenMP on N threads,
you should set PARA_PREFIX to <TT>"env OMP_NUM_THREADS=N ... "</TT>.

<P>
Notice that most tests and examples are devised to be run serially
or on a small number of processors; do not use tests and examples
to benchmark parallelism, do not try to run on too many processors.

<P>
To run an example, go to the corresponding directory (e.g.
 <TT>PW/examples/example01</TT>) and execute:
<PRE>
      ./run_example
</PRE>
This will create a subdirectory <TT>results/</TT>, containing the input and
output files generated by the calculation. Some examples take only a
few seconds to run, while others may require several minutes depending
on your system.

<P>
In each example's directory, the <TT>reference/</TT> subdirectory contains
verified output files, that you can check your results against. They
were generated on a Linux PC using the Intel compiler. On different
architectures the precise numbers could be slightly different, in
particular if different FFT dimensions are automatically selected. For
this reason, a plain diff of your results against the reference data
doesn't work, or at least, it requires human inspection of the results.

<P>
The example scripts stop if an error is detected. You should look <EM>inside</EM>
the last written output file to understand why.

<P>
<HR>
<!--Navigation Panel-->
<A NAME="tex2html279"
  HREF="node14.html">
<IMG WIDTH="37" HEIGHT="24" ALIGN="BOTTOM" BORDER="0" ALT="next" SRC="next.png"></A> 
<A NAME="tex2html275"
  HREF="node7.html">
<IMG WIDTH="26" HEIGHT="24" ALIGN="BOTTOM" BORDER="0" ALT="up" SRC="up.png"></A> 
<A NAME="tex2html269"
  HREF="node12.html">
<IMG WIDTH="63" HEIGHT="24" ALIGN="BOTTOM" BORDER="0" ALT="previous" SRC="prev.png"></A> 
<A NAME="tex2html277"
  HREF="node1.html">
<IMG WIDTH="65" HEIGHT="24" ALIGN="BOTTOM" BORDER="0" ALT="contents" SRC="contents.png"></A>  
<BR>
<B> Next:</B> <A NAME="tex2html280"
  HREF="node14.html">2.7 Installation tricks and</A>
<B> Up:</B> <A NAME="tex2html276"
  HREF="node7.html">2 Installation</A>
<B> Previous:</B> <A NAME="tex2html270"
  HREF="node12.html">2.5 Compilation</A>
 &nbsp; <B>  <A NAME="tex2html278"
  HREF="node1.html">Contents</A></B> 
<!--End of Navigation Panel-->
<ADDRESS>
Filippo Spiga
2016-10-04
</ADDRESS>
</BODY>
</HTML>

APT Browse - Built by Thomas Orozco.