Re-init FFT scratch in case of PW env changes. #3661
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mtaillefumier
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bcumming
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Users hit a bug in CP2K affecting MD and cell relaxation, that has been fixed in 2024.3. cp2k/cp2k#3661
iomaganaris
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Users hit a bug in CP2K affecting MD and cell relaxation, that has been fixed in 2024.3. cp2k/cp2k#3661
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For methods that have to re-initialize the PW environment (change of computational cell), it might happen, that the FFT scratches get out of sync on different processors. If this happens for a blocked FFT, jobs will hang in a synchronization (mp_cart_create).
Solution: re-initialize the FFT scratches when PW env is changed.