[AMBER] error while building Amber20 with Intel + CUDA

From: Susan Chacko <susan.chacko.nih.gov>
Date: Tue, 2 Feb 2021 15:20:43 -0500

Hi,

I compiled Amber 20 with gcc + CUDA + MPI on our Centos7 cluster, and
everything worked fine.

I also tried compiling with the Intel compilers, but am getting an
error. The Amber config process reports

# Only ICC 15.0, ICC 16.0, ICC 17.0, ICC 18.0 allowed

# CUDA 7.5, 8.0, 9.0, 9.1, and 9.2 have been tested and are supported.

so I tried Intel 2018.3.222 and CUDA 9.2.

'configure -cuda intel' completed, but the following 'make install' died
with

----
In file included from gpuContext.h(6),
                  from gpu.cpp(23):
gti_gpuContext.h(47): error: qualified name is not allowed
     std::unique_ptr< GpuBuffer<bool>> pbTLNeedNewNeighborList;
     ^
In file included from gpuContext.h(6),
                  from gpu.cpp(23):
gti_gpuContext.h(47): error #77: this declaration has no storage class 
or type specifier
     std::unique_ptr< GpuBuffer<bool>> pbTLNeedNewNeighborList;
     ^
In file included from gpuContext.h(6),
                  from gpu.cpp(23):
gti_gpuContext.h(47): error: expected a ";"
     std::unique_ptr< GpuBuffer<bool>> pbTLNeedNewNeighborList;
                    ^
In file included from gpuContext.h(6),
                  from gpu.cpp(23):
gti_gpuContext.h(63): warning #12: parsing restarts here after previous 
syntax error
     std::unique_ptr< GpuBuffer<unsigned long long int>> 
pbPMEChargeGrid;      // Atom charge grid
                                                                        ^
In file included from gpuContext.h(6),
                  from gpu.cpp(23):
gti_gpuContext.h(64): error: qualified name is not allowed
     std::unique_ptr< GpuBuffer<double>> pbOrigAtomCharge;       // Atom 
charge storage
     ^
In file included from gpuContext.h(6),
                  from gpu.cpp(23):
gti_gpuContext.h(64): error #77: this declaration has no storage class 
or type specifier
     std::unique_ptr< GpuBuffer<double>> pbOrigAtomCharge;       // Atom 
charge storage
     ^
In file included from gpuContext.h(6),
                  from gpu.cpp(23):
gti_gpuContext.h(64): error: expected a ";"
     std::unique_ptr< GpuBuffer<double>> pbOrigAtomCharge;       // Atom 
charge storage
                    ^
In file included from gpuContext.h(6),
                  from gpu.cpp(23):
gti_gpuContext.h(108): warning #12: parsing restarts here after previous 
syntax error
     std::unique_ptr< GpuBuffer<PMEFloat>> pbMBARWeight;  // weight 
values for states
                                                       ^
In file included from gpuContext.h(6),
                  from gpu.cpp(23):
gti_gpuContext.h(111): error: qualified name is not allowed
     std::unique_ptr< GpuBuffer<unsigned long long int>> 
pbNumberLJ1264NBEntries;
     ^
In file included from gpuContext.h(6),
                  from gpu.cpp(23):
gti_gpuContext.h(111): error #77: this declaration has no storage class 
or type specifier
     std::unique_ptr< GpuBuffer<unsigned long long int>> 
pbNumberLJ1264NBEntries;
     ^
In file included from gpuContext.h(6),
                  from gpu.cpp(23):
gti_gpuContext.h(111): error: expected a ";"
     std::unique_ptr< GpuBuffer<unsigned long long int>> 
pbNumberLJ1264NBEntries;
                    ^
In file included from gpuContext.h(6),
                  from gpu.cpp(23):
gti_gpuContext.h(117): warning #12: parsing restarts here after previous 
syntax error
     void CleanUp();
                   ^
compilation aborted for gpu.cpp (code 2)
make[5]: *** [gpu.o] Error 2
make[5]: Leaving directory `amber20.intel/src/pmemd/src/cuda'
make[4]: *** [cuda_spfp_libs] Error 2
make[4]: Leaving directory `amber20.intel/src/pmemd/src'
make[3]: *** [cuda_SPFP] Error 2
make[3]: Leaving directory `amber20.intel/src/pmemd/src'
make[2]: *** [cuda_serial] Error 2
make[2]: Leaving directory `amber20.intel/src/pmemd'
make[1]: *** [cuda_serial] Error 2
make[1]: Leaving directory `amber20.intel/src'
make: *** [install] Error 2
---
Any suggestions? The gcc build works well, but in general we get better 
performance with our Intel builds, so I'd like to complete the Intel 
build if possible.
Susan.
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Received on Tue Feb 02 2021 - 12:30:02 PST