openmm 7.4 variable declared but never referenced

[Omar Abuyaman]

after i update openmm to version 7.4 i get these annoying warning that variables declared but never referenced. i thought i may need to clean install to get ride of these so i reinstalled windows and did clean install to anaconda ,VC 2017, cuda 10.1 and then openmm but still get the same thing whenever i try to do anything with openmm, any idea why?

(base) C:\Users\sawstory>python -m simtk.testInstallation

OpenMM Version: 7.4
Git Revision: b71e92d9ccef7c98cfd6b862eb34095d94fa1b05

There are 4 Platforms available:

1 Reference - Successfully computed forces
2 CPU - Successfully computed forces
openmmTempKernel000001E8A5EE4BB0_2032.cu
openmmTempKernel000001E8A5EE4BB0_2032.cu
C:/Users/sawstory/AppData/Local/Temp/openmmTempKernel000001E8A5EE4BB0_2032.cu(799): warning: variable "scale" was declared but never referenced

openmmTempKernel000001E8A5EE4BB0_2032.cu
C:/Users/sawstory/AppData/Local/Temp/openmmTempKernel000001E8A5EE4BB0_2032.cu(802): warning: variable "scale" was declared but never referenced

openmmTempKernel000001E8A5EE4BB0_2032.cu
openmmTempKernel000001E8A5EE4BB0_2032.cu
openmmTempKernel000001E8A5EE4BB0_2032.cu
C:/Users/sawstory/AppData/Local/Temp/openmmTempKernel000001E8A5EE4BB0_2032.cu(109): warning: a __shared__ variable("temp") redeclared without __shared__

openmmTempKernel000001E8A5EE4BB0_2032.cu
openmmTempKernel000001E8A5EE4BB0_2032.cu
C:/Users/sawstory/AppData/Local/Temp/openmmTempKernel000001E8A5EE4BB0_2032.cu(776): warning: function "__ballot"
c:\program files\nvidia gpu computing toolkit\cuda\v10.1\include\sm_20_intrinsics.h(405): here was declared deprecated ("__ballot() is deprecated in favor of __ballot_sync() and may be removed in a future release (Use -Wno-deprecated-declarations to suppress this warning).")

C:/Users/sawstory/AppData/Local/Temp/openmmTempKernel000001E8A5EE4BB0_2032.cu(932): warning: function "__ballot"
c:\program files\nvidia gpu computing toolkit\cuda\v10.1\include\sm_20_intrinsics.h(405): here was declared deprecated ("__ballot() is deprecated in favor of __ballot_sync() and may be removed in a future release (Use -Wno-deprecated-declarations to suppress this warning).")

C:/Users/sawstory/AppData/Local/Temp/openmmTempKernel000001E8A5EE4BB0_2032.cu(952): warning: function "__ballot"
c:\program files\nvidia gpu computing toolkit\cuda\v10.1\include\sm_20_intrinsics.h(405): here was declared deprecated ("__ballot() is deprecated in favor of __ballot_sync() and may be removed in a future release (Use -Wno-deprecated-declarations to suppress this warning).")

C:/Users/sawstory/AppData/Local/Temp/openmmTempKernel000001E8A5EE4BB0_2032.cu(978): warning: function "__ballot"
c:\program files\nvidia gpu computing toolkit\cuda\v10.1\include\sm_20_intrinsics.h(405): here was declared deprecated ("__ballot() is deprecated in favor of __ballot_sync() and may be removed in a future release (Use -Wno-deprecated-declarations to suppress this warning).")

C:/Users/sawstory/AppData/Local/Temp/openmmTempKernel000001E8A5EE4BB0_2032.cu(857): warning: variable "sumBuffer" was declared but never referenced

C:/Users/sawstory/AppData/Local/Temp/openmmTempKernel000001E8A5EE4BB0_2032.cu(862): warning: variable "pairStartIndex" was declared but never referenced

openmmTempKernel000001E8A5EE4BB0_2032.cu
C:/Users/sawstory/AppData/Local/Temp/openmmTempKernel000001E8A5EE4BB0_2032.cu(748): warning: function "__shfl(float, int, int)"
c:\program files\nvidia gpu computing toolkit\cuda\v10.1\include\sm_30_intrinsics.hpp(191): here was declared deprecated ("__shfl() is deprecated in favor of __shfl_sync() and may be removed in a future release (Use -Wno-deprecated-declarations to suppress this warning).")

C:/Users/sawstory/AppData/Local/Temp/openmmTempKernel000001E8A5EE4BB0_2032.cu(754): warning: function "__shfl(int, int, int)"
c:\program files\nvidia gpu computing toolkit\cuda\v10.1\include\sm_30_intrinsics.hpp(147): here was declared deprecated ("__shfl() is deprecated in favor of __shfl_sync() and may be removed in a future release (Use -Wno-deprecated-declarations to suppress this warning).")

C:/Users/sawstory/AppData/Local/Temp/openmmTempKernel000001E8A5EE4BB0_2032.cu(755): warning: function "__shfl(int, int, int)"
c:\program files\nvidia gpu computing toolkit\cuda\v10.1\include\sm_30_intrinsics.hpp(147): here was declared deprecated ("__shfl() is deprecated in favor of __shfl_sync() and may be removed in a future release (Use -Wno-deprecated-declarations to suppress this warning).")

C:/Users/sawstory/AppData/Local/Temp/openmmTempKernel000001E8A5EE4BB0_2032.cu(762): warning: function "__shfl(int, int, int)"
c:\program files\nvidia gpu computing toolkit\cuda\v10.1\include\sm_30_intrinsics.hpp(147): here was declared deprecated ("__shfl() is deprecated in favor of __shfl_sync() and may be removed in a future release (Use -Wno-deprecated-declarations to suppress this warning).")

C:/Users/sawstory/AppData/Local/Temp/openmmTempKernel000001E8A5EE4BB0_2032.cu(763): warning: function "__shfl(int, int, int)"
c:\program files\nvidia gpu computing toolkit\cuda\v10.1\include\sm_30_intrinsics.hpp(147): here was declared deprecated ("__shfl() is deprecated in favor of __shfl_sync() and may be removed in a future release (Use -Wno-deprecated-declarations to suppress this warning).")

C:/Users/sawstory/AppData/Local/Temp/openmmTempKernel000001E8A5EE4BB0_2032.cu(909): warning: variable "nonbonded3_charge2" was declared but never referenced

C:/Users/sawstory/AppData/Local/Temp/openmmTempKernel000001E8A5EE4BB0_2032.cu(923): warning: variable "interactionScale" was declared but never referenced

C:/Users/sawstory/AppData/Local/Temp/openmmTempKernel000001E8A5EE4BB0_2032.cu(1101): warning: variable "nonbonded3_charge2" was declared but never referenced

C:/Users/sawstory/AppData/Local/Temp/openmmTempKernel000001E8A5EE4BB0_2032.cu(1115): warning: variable "interactionScale" was declared but never referenced

C:/Users/sawstory/AppData/Local/Temp/openmmTempKernel000001E8A5EE4BB0_2032.cu(870): warning: variable "hasExclusions" was declared but never referenced

C:/Users/sawstory/AppData/Local/Temp/openmmTempKernel000001E8A5EE4BB0_2032.cu(1442): warning: variable "nonbonded3_charge2" was declared but never referenced

C:/Users/sawstory/AppData/Local/Temp/openmmTempKernel000001E8A5EE4BB0_2032.cu(1456): warning: variable "interactionScale" was declared but never referenced

C:/Users/sawstory/AppData/Local/Temp/openmmTempKernel000001E8A5EE4BB0_2032.cu(1642): warning: variable "nonbonded3_charge2" was declared but never referenced

C:/Users/sawstory/AppData/Local/Temp/openmmTempKernel000001E8A5EE4BB0_2032.cu(1656): warning: variable "interactionScale" was declared but never referenced

C:/Users/sawstory/AppData/Local/Temp/openmmTempKernel000001E8A5EE4BB0_2032.cu(1373): warning: variable "nonbonded3_charge1" was declared but never referenced

C:/Users/sawstory/AppData/Local/Temp/openmmTempKernel000001E8A5EE4BB0_2032.cu(1332): warning: variable "hasExclusions" was declared but never referenced

C:/Users/sawstory/AppData/Local/Temp/openmmTempKernel000001E8A5EE4BB0_2032.cu(1337): warning: variable "y" was declared but never referenced

C:/Users/sawstory/AppData/Local/Temp/openmmTempKernel000001E8A5EE4BB0_2032.cu(1862): warning: variable "nonbonded3_charge1" was declared but never referenced

C:/Users/sawstory/AppData/Local/Temp/openmmTempKernel000001E8A5EE4BB0_2032.cu(1873): warning: variable "nonbonded3_charge2" was declared but never referenced

C:/Users/sawstory/AppData/Local/Temp/openmmTempKernel000001E8A5EE4BB0_2032.cu(1890): warning: variable "hasExclusions" was declared but never referenced

C:/Users/sawstory/AppData/Local/Temp/openmmTempKernel000001E8A5EE4BB0_2032.cu(1893): warning: variable "interactionScale" was declared but never referenced

C:/Users/sawstory/AppData/Local/Temp/openmmTempKernel000001E8A5EE4BB0_2032.cu(1323): warning: variable "skipBase" was declared but never referenced

C:/Users/sawstory/AppData/Local/Temp/openmmTempKernel000001E8A5EE4BB0_2032.cu(1324): warning: variable "currentSkipIndex" was declared but never referenced

C:/Users/sawstory/AppData/Local/Temp/openmmTempKernel000001E8A5EE4BB0_2032.cu(759): warning: function "real_shfl(long long, int)" was declared but never referenced

C:/Users/sawstory/AppData/Local/Temp/openmmTempKernel000001E8A5EE4BB0_2032.cu(751): warning: function "real_shfl(double, int)" was declared but never referenced

3 CUDA - Successfully computed forces
4 OpenCL - Successfully computed forces

Median difference in forces between platforms:

Reference vs. CPU: 6.29089e-06
Reference vs. CUDA: 6.72564e-06
CPU vs. CUDA: 7.62293e-07
Reference vs. OpenCL: 6.75312e-06
CPU vs. OpenCL: 8.07578e-07
CUDA vs. OpenCL: 2.27467e-07

All differences are within tolerance.

(base) C:\Users\sawstory>

[Peter Eastman]

This happens only on Windows, possibly coming from it using VC as the host compiler. I know the compiler prints out the name of the file it's compiling to the console, but I hadn't seen it print out compiler warnings too. Perhaps that's a new behavior in a recent compiler version.

When you create a Context you can specify the property "CudaCompiler", which should be the full path to nvcc. The first thing I'd try is setting that to something invalid like a blank string.

Code: Select all

context = Context(system, integrator, platform, {'CudaCompiler':''})

Since it won't be able to use nvcc, hopefully it will successfully switch over to the runtime compilation API, and hopefully that won't print any output. You also could try giving it a correct path to nvcc, and adding a command line flag to tell it not to print warnings:

Code: Select all

{'CudaCompiler':'(path to nvcc) -w'}

Hopefully one of those will help.