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7月8日，gmx2021.6版本发布，官方宣称修正了GPU计算的相关BUG
Fix missing synchronization in CUDA update kernels¶
When using GPU update with SETTLE or LINCS constraints, virial calculations could have been incorrect on Volta and newer NVIDIA GPUs, which in turn would lead to incorrect pressure. The GPU update is not enabled by default, so the error can only appear in simulations where it was manually selected, and even in this case the error might be rare since we have not observed it in practice in the testing we have performed.
To check whether your runs could have been affected, please examine your mdrun log file:
Look for the line “GPU support: CUDA”;
Look for the line “PP task will update and constrain coordinates on the GPU”;
Check whether any GPU the value of “compute cap.” 7.0 or higher in the “GPU Info:” section.
If all three are present, than the bug could have perturbed the virial calculation and, in turn, led to incorrect pressure coupling. All GROMACS version prior to 2021.6 and 2022.0 that allow offloading of the update and constraint calculations to GPUs are affected.
Issue 4393
2019.6版本因稳定而支持较新的GPU加速而被广为使用，但新版本（GMX>2020）的-update gpu选项实在令人眼馋。
随着官方修复了GPU update 的相关bug，现在能否将gmx 2019.6版本升级到2021.6版本进行生产力计算？各位大佬在使用中是否发现了有其他的BUG？
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发表于 Post on 2022-11-8 18:23:31
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