| version 1.1 | version 1.2 |
|---|
| |
| recip[5] == 0.0 && recip[6] == 0.0 && recip[7] == 0.0); | recip[5] == 0.0 && recip[6] == 0.0 && recip[7] == 0.0); |
| | |
| if (!ortho) | if (!ortho) |
| cudaNAMD_bug("CudaPmeKSpaceCompute::solve, only orthorombic boxes are currently supported"); | cudaNAMD_bug("CudaPmeKSpaceCompute::solve, only orthorhombic boxes are currently supported"); |
| | |
| // ncall++; | // ncall++; |
| // if (ncall == 1) { | // if (ncall == 1) { |
| |
| virial[8] = h_energyVirial->virial[5]; | virial[8] = h_energyVirial->virial[5]; |
| } | } |
| } else { | } else { |
| NAMD_bug("CudaPmeKSpaceCompute::getVirial, only orthorombic boxes are currently supported"); | NAMD_bug("CudaPmeKSpaceCompute::getVirial, only orthorhombic boxes are currently supported"); |
| } | } |
| } | } |
| | |
| |
| recip[5] == 0.0 && recip[6] == 0.0 && recip[7] == 0.0); | recip[5] == 0.0 && recip[6] == 0.0 && recip[7] == 0.0); |
| | |
| if (!ortho) { | if (!ortho) { |
| cudaNAMD_bug("CudaPmeRealSpaceCompute::spreadCharge, only orthorombic boxes are currently supported"); | cudaNAMD_bug("CudaPmeRealSpaceCompute::spreadCharge, only orthorhombic boxes are currently supported"); |
| } | } |
| | |
| float recip1 = (float)recip[0]; | float recip1 = (float)recip[0]; |
| |
| recip[5] == 0.0 && recip[6] == 0.0 && recip[7] == 0.0); | recip[5] == 0.0 && recip[6] == 0.0 && recip[7] == 0.0); |
| | |
| if (!ortho) { | if (!ortho) { |
| cudaNAMD_bug("CudaPmeRealSpaceCompute::gatherForce, only orthorombic boxes are currently supported"); | cudaNAMD_bug("CudaPmeRealSpaceCompute::gatherForce, only orthorhombic boxes are currently supported"); |
| } | } |
| | |
| float recip1 = (float)recip[0]; | float recip1 = (float)recip[0]; |