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## Guidelines for floating point comparison

 Hi all, We are developing a code that heavily relies on NumPy. Some of our regression tests rely on floating point number comparisons and we are a bit lost in determining how to choose atol and rtol (we are trying to do all operations in double precision). We would like to set atol and rtol as low as possible but still have the tests pass if we run on different architectures or introduce some ‘cosmetic’ changes like using different similar NumPy routines. For example, let’s say we want some powers of the matrix A and compute them as: A = np.array(some_array) A2 = np.dot(A, A) A3 = np.dot(A2, A) A4 = np.dot(A3, A) If we alternatively computed A4 like: A4 = np.linalg.matrix_power(A, 4), we get different values in our final outputs because obviously the operations are not equivalent up to machine accuracy. Is there any reference that one could share providing guidelines on how to choose reasonable values for atol and rtol in this kind of situation? For example, does the NumPy package use a fixed set of values for its own development? the default ones? Thanks in advance for any help, Cheers, Bernard. _______________________________________________ NumPy-Discussion mailing list [hidden email] https://mail.python.org/mailman/listinfo/numpy-discussion
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## Re: Guidelines for floating point comparison

 On Wed, Feb 24, 2021 at 11:29 AM Bernard Knaepen <[hidden email]> wrote:Hi all, We are developing a code that heavily relies on NumPy. Some of our regression tests rely on floating point number comparisons and we are a bit lost in determining how to choose atol and rtol (we are trying to do all operations in double precision). We would like to set atol and rtol as low as possible but still have the tests pass if we run on different architectures or introduce some ‘cosmetic’ changes like using different similar NumPy routines. For example, let’s say we want some powers of the matrix A and compute them as: A = np.array(some_array) A2 = np.dot(A, A) A3 = np.dot(A2, A) A4 = np.dot(A3, A) If we alternatively computed A4 like: A4 = np.linalg.matrix_power(A, 4), we get different values in our final outputs because obviously the operations are not equivalent up to machine accuracy. Is there any reference that one could share providing guidelines on how to choose reasonable values for atol and rtol in this kind of situation? For example, does the NumPy package use a fixed set of values for its own development? the default ones?I don't think there's a clear guide in docs or blog post anywhere. You can get a sense of what works by browsing the unit tests for numpy and scipy. numpy.linalg, scipy.linalg and scipy.special are particularly relevant probably. For a rough rule of thumb: if you test on x86_64 and precision is on the order of 1e-13 to 1e-16, then set a relative tolerance 10 to 100 times higher to account for other hardware, BLAS implementations, etc.Cheers,Ralf Thanks in advance for any help, Cheers, Bernard. _______________________________________________ NumPy-Discussion mailing list [hidden email] https://mail.python.org/mailman/listinfo/numpy-discussion _______________________________________________ NumPy-Discussion mailing list [hidden email] https://mail.python.org/mailman/listinfo/numpy-discussion
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## Re: Guidelines for floating point comparison

 In my experience it is most common to use reasonable but not exceedingly tight bounds in complex applications where there isn’t a proof that the maximum error must be smaller than some number.  I would also caution against using a single system to find the tightest tolerance a test passes at.  For example, if you can pass at a rol 1e-13 on Linux/AMD64/GCC 9, then you might want to set a tolerance around 1e-11 so that you don’t get caught out on other platforms. Notoriously challenging platforms in my experience (mostly from statsmodels) are 32-bit Windows, 32-bit Linux and OSX (and I suspect OSX/ARM64 will be another difficult one).  This advice is moot if you have a precise bound for the error. Kevin  From: [hidden email]Sent: Wednesday, February 24, 2021 12:25 PMTo: [hidden email]Subject: Re: [Numpy-discussion] Guidelines for floating point comparison   On Wed, Feb 24, 2021 at 11:29 AM Bernard Knaepen <[hidden email]> wrote:Hi all,We are developing a code that heavily relies on NumPy. Some of our regression tests rely on floating point number comparisons and we are a bit lost in determining how to choose atol and rtol (we are trying to do all operations in double precision). We would like to set atol and rtol as low as possible but still have the tests pass if we run on different architectures or introduce some ‘cosmetic’ changes like using different similar NumPy routines.For example, let’s say we want some powers of the matrix A and compute them as:A = np.array(some_array)A2 = np.dot(A, A)A3 = np.dot(A2, A)A4 = np.dot(A3, A)If we alternatively computed A4 like:A4 = np.linalg.matrix_power(A, 4),we get different values in our final outputs because obviously the operations are not equivalent up to machine accuracy.Is there any reference that one could share providing guidelines on how to choose reasonable values for atol and rtol in this kind of situation? For example, does the NumPy package use a fixed set of values for its own development? the default ones? I don't think there's a clear guide in docs or blog post anywhere. You can get a sense of what works by browsing the unit tests for numpy and scipy. numpy.linalg, scipy.linalg and scipy.special are particularly relevant probably. For a rough rule of thumb: if you test on x86_64 and precision is on the order of 1e-13 to 1e-16, then set a relative tolerance 10 to 100 times higher to account for other hardware, BLAS implementations, etc. Cheers,Ralf Thanks in advance for any help,Cheers,Bernard._______________________________________________NumPy-Discussion mailing list[hidden email]https://mail.python.org/mailman/listinfo/numpy-discussion  _______________________________________________ NumPy-Discussion mailing list [hidden email] https://mail.python.org/mailman/listinfo/numpy-discussion
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## Re: Guidelines for floating point comparison

 Matrix powers are annoyingly tricky to keep under control due to the fact that things to explode or implode rather quickly. In fact the famous quote from Moler, Van Loan "Unfortunately, the roundoff errors in the mth power of a matrix, say B^m ,are usually small relative to ||B||^m rather than ||B^m||" So thanks for nothing smart people. Then there is a typical bound on rounding errors of matrix multiplication which says if C is the exact result and Ce the result of our operation then for some number k this expression holds  |C - Ce| <= k * |A| * |B| From that, hoping that matrix power won't result with an error too far from the manual multiplication, it is a matter of selecting a sensible k for atol and rtol=0. I would go about this as (some arbitrary constant I am randomly throwing in)*(matrix size n)*np.finfo(dtype).eps*norm(A, 1)**kAs an example, get a matrix and artificially bloat the (0,0) entryn = 100A = np.random.rand(n, n)A += np.diag([10.]+[0.]*99)A4 = np.linalg.matrix_power(A, 4)AA = A @ A @ A @ Aprint('Max entry error', np.max(np.abs(AA-A4)))print('My atol value', 100*n*np.finfo(A.dtype).eps*np.linalg.norm(A, 1)*4)This accidentally makes it a tight bound but depending on how wildly your A varies or how the spectrum of A is structured you might need to change these constants. On Wed, Feb 24, 2021 at 1:53 PM Kevin Sheppard <[hidden email]> wrote:In my experience it is most common to use reasonable but not exceedingly tight bounds in complex applications where there isn’t a proof that the maximum error must be smaller than some number.  I would also caution against using a single system to find the tightest tolerance a test passes at.  For example, if you can pass at a rol 1e-13 on Linux/AMD64/GCC 9, then you might want to set a tolerance around 1e-11 so that you don’t get caught out on other platforms. Notoriously challenging platforms in my experience (mostly from statsmodels) are 32-bit Windows, 32-bit Linux and OSX (and I suspect OSX/ARM64 will be another difficult one).  This advice is moot if you have a precise bound for the error. Kevin  From: [hidden email]Sent: Wednesday, February 24, 2021 12:25 PMTo: [hidden email]Subject: Re: [Numpy-discussion] Guidelines for floating point comparison   On Wed, Feb 24, 2021 at 11:29 AM Bernard Knaepen <[hidden email]> wrote:Hi all,We are developing a code that heavily relies on NumPy. Some of our regression tests rely on floating point number comparisons and we are a bit lost in determining how to choose atol and rtol (we are trying to do all operations in double precision). We would like to set atol and rtol as low as possible but still have the tests pass if we run on different architectures or introduce some ‘cosmetic’ changes like using different similar NumPy routines.For example, let’s say we want some powers of the matrix A and compute them as:A = np.array(some_array)A2 = np.dot(A, A)A3 = np.dot(A2, A)A4 = np.dot(A3, A)If we alternatively computed A4 like:A4 = np.linalg.matrix_power(A, 4),we get different values in our final outputs because obviously the operations are not equivalent up to machine accuracy.Is there any reference that one could share providing guidelines on how to choose reasonable values for atol and rtol in this kind of situation? For example, does the NumPy package use a fixed set of values for its own development? the default ones? I don't think there's a clear guide in docs or blog post anywhere. You can get a sense of what works by browsing the unit tests for numpy and scipy. numpy.linalg, scipy.linalg and scipy.special are particularly relevant probably. For a rough rule of thumb: if you test on x86_64 and precision is on the order of 1e-13 to 1e-16, then set a relative tolerance 10 to 100 times higher to account for other hardware, BLAS implementations, etc. Cheers,Ralf Thanks in advance for any help,Cheers,Bernard._______________________________________________NumPy-Discussion mailing list[hidden email]https://mail.python.org/mailman/listinfo/numpy-discussion  _______________________________________________ NumPy-Discussion mailing list [hidden email] https://mail.python.org/mailman/listinfo/numpy-discussion _______________________________________________ NumPy-Discussion mailing list [hidden email] https://mail.python.org/mailman/listinfo/numpy-discussion
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## Re: Guidelines for floating point comparison

 Dear Ralph, Kevin and Ilhan,Many thanks for your inputs! As I understand, there is no easy bulletproof way of specifying the tolerances and it’s probably better to adjust them based on the actual test performed.Thanks again,Bernard.On 25 Feb 2021, at 08:33, Ilhan Polat <[hidden email]> wrote:Matrix powers are annoyingly tricky to keep under control due to the fact that things to explode or implode rather quickly. In fact the famous quote from Moler, Van Loan "Unfortunately, the roundoff errors in the mth power of a matrix, say B^m ,are usually small relative to ||B||^m rather than ||B^m||" So thanks for nothing smart people. Then there is a typical bound on rounding errors of matrix multiplication which says if C is the exact result and Ce the result of our operation then for some number k this expression holds  |C - Ce| <= k * |A| * |B| From that, hoping that matrix power won't result with an error too far from the manual multiplication, it is a matter of selecting a sensible k for atol and rtol=0. I would go about this as (some arbitrary constant I am randomly throwing in)*(matrix size n)*np.finfo(dtype).eps*norm(A, 1)**kAs an example, get a matrix and artificially bloat the (0,0) entryn = 100A = np.random.rand(n, n)A += np.diag([10.]+[0.]*99)A4 = np.linalg.matrix_power(A, 4)AA = A @ A @ A @ Aprint('Max entry error', np.max(np.abs(AA-A4)))print('My atol value', 100*n*np.finfo(A.dtype).eps*np.linalg.norm(A, 1)*4)This accidentally makes it a tight bound but depending on how wildly your A varies or how the spectrum of A is structured you might need to change these constants. On Wed, Feb 24, 2021 at 1:53 PM Kevin Sheppard <[hidden email]> wrote:In my experience it is most common to use reasonable but not exceedingly tight bounds in complex applications where there isn’t a proof that the maximum error must be smaller than some number.  I would also caution against using a single system to find the tightest tolerance a test passes at.  For example, if you can pass at a rol 1e-13 on Linux/AMD64/GCC 9, then you might want to set a tolerance around 1e-11 so that you don’t get caught out on other platforms. Notoriously challenging platforms in my experience (mostly from statsmodels) are 32-bit Windows, 32-bit Linux and OSX (and I suspect OSX/ARM64 will be another difficult one).  This advice is moot if you have a precise bound for the error. Kevin  From: [hidden email]Sent: Wednesday, February 24, 2021 12:25 PMTo: [hidden email]Subject: Re: [Numpy-discussion] Guidelines for floating point comparison   On Wed, Feb 24, 2021 at 11:29 AM Bernard Knaepen <[hidden email]> wrote:Hi all,We are developing a code that heavily relies on NumPy. Some of our regression tests rely on floating point number comparisons and we are a bit lost in determining how to choose atol and rtol (we are trying to do all operations in double precision). We would like to set atol and rtol as low as possible but still have the tests pass if we run on different architectures or introduce some ‘cosmetic’ changes like using different similar NumPy routines.For example, let’s say we want some powers of the matrix A and compute them as:A = np.array(some_array)A2 = np.dot(A, A)A3 = np.dot(A2, A)A4 = np.dot(A3, A)If we alternatively computed A4 like:A4 = np.linalg.matrix_power(A, 4),we get different values in our final outputs because obviously the operations are not equivalent up to machine accuracy.Is there any reference that one could share providing guidelines on how to choose reasonable values for atol and rtol in this kind of situation? For example, does the NumPy package use a fixed set of values for its own development? the default ones? I don't think there's a clear guide in docs or blog post anywhere. You can get a sense of what works by browsing the unit tests for numpy and scipy. numpy.linalg, scipy.linalg and scipy.special are particularly relevant probably. For a rough rule of thumb: if you test on x86_64 and precision is on the order of 1e-13 to 1e-16, then set a relative tolerance 10 to 100 times higher to account for other hardware, BLAS implementations, etc. Cheers,Ralf Thanks in advance for any help,Cheers,Bernard._______________________________________________NumPy-Discussion mailing list[hidden email]https://mail.python.org/mailman/listinfo/numpy-discussion  _______________________________________________ NumPy-Discussion mailing list [hidden email] https://mail.python.org/mailman/listinfo/numpy-discussion _______________________________________________NumPy-Discussion mailing list[hidden email]https://mail.python.org/mailman/listinfo/numpy-discussion_______________________________________________ NumPy-Discussion mailing list [hidden email] https://mail.python.org/mailman/listinfo/numpy-discussion