36 |
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* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
37 |
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* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
38 |
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* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
39 |
< |
* [4] Vardeman & Gezelter, in progress (2009). |
39 |
> |
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
40 |
> |
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
41 |
|
*/ |
42 |
|
|
43 |
|
#include "io/DumpWriter.hpp" |
62 |
|
needCompression_ = simParams->getCompressDumpFile(); |
63 |
|
needForceVector_ = simParams->getOutputForceVector(); |
64 |
|
needParticlePot_ = simParams->getOutputParticlePotential(); |
65 |
+ |
cerr << "DW npp = " << needParticlePot_ << "\n"; |
66 |
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createDumpFile_ = true; |
67 |
|
#ifdef HAVE_LIBZ |
68 |
|
if (needCompression_) { |