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50 lines
2.4 KiB
Fortran
50 lines
2.4 KiB
Fortran
--- Multiwfn.f90.orig 2023-06-04 15:49:52 UTC
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+++ Multiwfn.f90
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@@ -13,7 +13,7 @@ real*8 tmpv1(3),tmpv2(3)
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!Special treatment for Intel compiler
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#if defined(__INTEL_COMPILER) || defined(__INTEL_LLVM_COMPILER)
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-call kmp_set_warnings_off() !In rare case, "Cannot open message catalog "1041\libiomp5ui.dll"" may occurs, this calling avoid this problem, or user should set KMP_WARNINGS environment variable to 0
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+!call kmp_set_warnings_off() !In rare case, "Cannot open message catalog "1041\libiomp5ui.dll"" may occurs, this calling avoid this problem, or user should set KMP_WARNINGS environment variable to 0
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#endif
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!Try to get input file name from argument, which should be the first argument
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@@ -49,12 +49,12 @@ nthreads,nowdate(1:4),nowdate(5:6),nowdate(7:8),nowtim
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!For Windows version of ifort, use KMP_SET_STACKSIZE_S() to directly set stacksize of OpenMP threads according to ompstacksize in settings.ini, &
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!for other cases, the stacksize is determined by OMP_STACKSIZE environment variable, and we check if it has been defined here
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if (isys==1) then !Windows
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-#if defined(__INTEL_COMPILER) || defined(__INTEL_LLVM_COMPILER)
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- call KMP_SET_STACKSIZE_S(ompstacksize)
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-#else
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- CALL getenv('OMP_STACKSIZE',c200tmp)
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- if (c200tmp==" ") write(*,"(/,a)") " Warning: You should set OMP_STACKSIZE environment variable in Windows system to define stacksize of OpenMP threads!"
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-#endif
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+!#if defined(__INTEL_COMPILER) || defined(__INTEL_LLVM_COMPILER)
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+! call KMP_SET_STACKSIZE_S(ompstacksize)
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+!#else
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+! CALL getenv('OMP_STACKSIZE',c200tmp)
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+! if (c200tmp==" ") write(*,"(/,a)") " Warning: You should set OMP_STACKSIZE environment variable in Windows system to define stacksize of OpenMP threads!"
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+!#endif
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else if (isys==2) then !Linux/MacOS
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CALL getenv('OMP_STACKSIZE',c200tmp)
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#if defined(__INTEL_COMPILER) || defined(__INTEL_LLVM_COMPILER)
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@@ -67,9 +67,9 @@ end if
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!write(*,"(' OpenMP stacksize for each thread: ',f10.2,' MB')") dfloat(KMP_GET_STACKSIZE_S())/1024/1024
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!Set number of cores used by calculation of MKL library (e.g. function matmul_blas)
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-#if defined(INTEL_MKL)
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-call mkl_set_num_threads(nthreads)
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-#endif
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+!#if defined(INTEL_MKL)
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+!call mkl_set_num_threads(nthreads)
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+!#endif
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!!-------- Load input file
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@@ -791,4 +791,4 @@ do while(.true.) !Main loop
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end do !End main cycle
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-end program
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\ No newline at end of file
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+end program
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