Commit 7b4af394 authored by PIACIBELLO Cyrille's avatar PIACIBELLO Cyrille
parents 0502d064 b9992edc
Periodic Data
1) DLPOLY DATA
To check the periodic Algorithm, we consider a crystal of NaCL. The computation are done by
DL_POLY molecular dynamic code with the Ewald method. We only have the energy and the forces.
To compare with our approach we removed the Electric moment and the new data are in the file
called forceNacl_2000.bfma. The potential is wrong
The new energy is Energy 7.4014682651e+01
Tests/Release/removeMoment -Ewald2FMM -fin ../Data/forceNacl_2000_dlpolyPer.bin -dlpoly -fout ../Data/forceNacl_2000.fma
Energy EWALD = -3.6662545891e+05
Energy New = 7.4014682651e+01
\ No newline at end of file
......@@ -232,7 +232,7 @@ public:
file >> index;
std::getline(file, line); // needed to skip the end of the line in non periodic case
std::cout << "line: " << line << std::endl;
// std::cout << "line: " << line << std::endl;
if ( levcfg == 0) {
file >> x >> y >> z;
}else if ( levcfg == 1) {
......
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