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root/OpenMD/trunk/src/applications/openmd/openmd.cpp
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Comparing trunk/src/applications/openmd/openmd.cpp (file contents):
Revision 1782 by gezelter, Wed Aug 22 02:28:28 2012 UTC vs.
Revision 1891 by gezelter, Wed Jun 19 13:44:43 2013 UTC

# Line 35 | Line 35
35   *                                                                      
36   * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).            
37   * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
38 < * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
38 > * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).          
39   * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40   * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   * [6]  Kuang & Gezelter, Mol. Phys., 110, 691-701 (2012).
# Line 46 | Line 46
46   #endif
47  
48   #include <fstream>
49 + #include <iostream>
50 + #include <locale>
51   #include "utils/simError.h"
52   #include "utils/CaseConversion.hpp"
53   #include "brains/Register.hpp"
# Line 65 | Line 67 | using namespace QuantLib;
67   using namespace OpenMD;
68   using namespace QuantLib;
69  
70 < int main(int argc,char* argv[]){
70 > int main(int argc, char* argv[]){
71    
72    // first things first, all of the initializations
73  
74   #ifdef IS_MPI
75 <  MPI_Init( &argc, &argv ); // the MPI communicators
75 >  MPI::Init( argc, argv ); // the MPI communicators
76   #endif
77    
78    initSimError();           // the error handler
# Line 97 | Line 99 | int main(int argc,char* argv[]){
99        "  |   / __ \\____  ___  ____   /  |/  // __ \\  The Open Molecular Dynamics    |\n"<<
100        "  |  / / / / __ \\/ _ \\/ __ \\ / /|_/ // / / /  Engine (formerly OOPSE).       |\n"<<
101        "  | / /_/ / /_/ /  __/ / / // /  / // /_/ /                                  |\n"<<
102 <      "  | \\____/ .___/\\___/_/ /_//_/  /_//_____/    Copyright 2004-2012 by the     |\n"<<
102 >      "  | \\____/ .___/\\___/_/ /_//_/  /_//_____/    Copyright 2004-2013 by the     |\n"<<
103        "  |     /_/                                   University of Notre Dame.      |\n"<<
104        "  |                                                                          |\n"<<
105        "  |        version " <<
106        OPENMD_VERSION_MAJOR << "." << OPENMD_VERSION_MINOR << revision <<
107 <      "     http://www.openmd.net          |\n"<<
107 >      "     http://www.openmd.org          |\n"<<
108        "  |                                                                          |\n"<<
109        "  | OpenMD is an OpenScience project.  All source code is available for any  |\n"<<
110        "  | use whatsoever under a BSD-style license.                                |\n"<<
# Line 113 | Line 115 | int main(int argc,char* argv[]){
115        "  |                                                                          |\n"<<
116        "  | [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).                  |\n"<<
117        "  | [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).               |\n"<<
118 <      "  | [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).               |\n"<<
118 >      "  | [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).              |\n"<<
119        "  | [4] Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).                |\n"<<
120        "  | [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |\n"<<
121        "  | [6] Kuang & Gezelter, Mol. Phys., 110, 691-701 (2012).                   |\n"<<
# Line 227 | Line 229 | int main(int argc,char* argv[]){
229    errorCheckPoint();
230  
231   #ifdef IS_MPI  
232 <  MPI_Finalize();
232 >  MPI::Finalize();
233   #endif
234  
235    return 0 ;

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