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