Added lj performance check.

maintainer/jenkins/configs/performance.hpp

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+#define LENNARD_JONES
+

maintainer/jenkins/performance.sh

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+#!/bin/bash --login 
+# Copyright (C) 2015 Florian Weik
+#
+# Copying and distribution of this file, with or without modification,
+# are permitted in any medium without royalty provided the copyright
+# notice and this notice are preserved.  This file is offered as-is,
+# without any warranty.
+
+DIR=`dirname $0`
+
+source $DIR/common.sh
+
+$DIR/../../Espresso $DIR/scripts/lj_performance.tcl

maintainer/jenkins/scripts/lj_performance.tcl

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+#############################################################
+#                                                           #
+#  Lennard Jones Liquid                                     #
+#                                                           #
+#############################################################
+#
+# Copyright (C) 2010,2012,2013,2014 The ESPResSo project
+# Copyright (C) 2002,2003,2004,2005,2006,2007,2008,2009,2010 
+#   Max-Planck-Institute for Polymer Research, Theory Group
+#  
+# This file is part of ESPResSo.
+#  
+# ESPResSo is free software: you can redistribute it and/or modify
+# it under the terms of the GNU General Public License as published by
+# the Free Software Foundation, either version 3 of the License, or
+# (at your option) any later version.
+#  
+# ESPResSo is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+# GNU General Public License for more details.
+#  
+# You should have received a copy of the GNU General Public License
+# along with this program.  If not, see <http://www.gnu.org/licenses/>. 
+#  
+
+#############################################################
+#  Parameters                                               #
+#############################################################
+
+# System parameters
+#############################################################
+
+# 10 000  Particles
+set box_l   10.7437
+set density 0.7
+
+# Interaction parameters (repulsive Lennard Jones)
+#############################################################
+
+set lj1_eps     1.0
+set lj1_sig     1.0
+set lj1_cut     1.12246
+
+# Integration parameters
+#############################################################
+
+setmd time_step 0.01
+setmd skin      0.4
+thermostat langevin 1.0 1.0
+
+# warmup integration (with capped LJ potential)
+set warm_steps   100
+set warm_n_times 30
+# do the warmup until the particles have at least the distance min__dist
+set min_dist     0.9
+
+# integration
+set int_steps    1000
+set int_n_times  10
+
+# Other parameters
+#############################################################
+set tcl_precision 6
+
+#############################################################
+#  Setup System                                             #
+#############################################################
+
+# Interaction setup
+#############################################################
+
+setmd box_l $box_l $box_l $box_l
+
+inter 0 0 lennard-jones $lj1_eps $lj1_sig $lj1_cut auto
+
+# Particle setup
+#############################################################
+
+set volume [expr $box_l*$box_l*$box_l]
+set n_part [expr floor($volume*$density)]
+
+for {set i 0} { $i < $n_part } {incr i} {
+    set posx [expr $box_l*[t_random]]
+    set posy [expr $box_l*[t_random]]
+    set posz [expr $box_l*[t_random]]
+
+    part $i pos $posx $posy $posz type 0
+}
+
+set act_min_dist [analyze mindist]
+setmd max_num_cells 2744
+
+# set LJ cap
+set cap 20
+inter forcecap $cap
+
+# Warmup Integration Loop
+set i 0
+while { $i < $warm_n_times && $act_min_dist < $min_dist } {
+    integrate $warm_steps
+
+    # Warmup criterion
+    set act_min_dist [analyze mindist]
+
+#   Increase LJ cap
+    set cap [expr $cap+10]
+    inter forcecap $cap
+    incr i
+}
+
+inter forcecap 0
+
+set sum_e 0
+set sum_f 0
+
+for {set i 0} { $i < $int_n_times } { incr i} {
+    puts -nonewline "run $i at time=[setmd time] "
+
+    set fit [lindex [time { integrate $int_steps }] 0]
+    set eit [lindex [time { analyze energy }] 0]
+
+    set sum_e [expr $sum_e + $eit]
+    set sum_f [expr $sum_f + $fit]
+
+}
+
+set fd [open "lj_performance.txt" "w"]
+puts $fd "[expr $sum_f /$int_n_times / 1000.], [expr $sum_e / $int_n_times / 1000.]"
+close $fd
+
+# terminate program
+exit