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fix dtype in PairTabOp #2500
fix dtype in PairTabOp #2500
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Fix deepmodeling#2499. Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
This reverts commit 08ba3f4.
Fix deepmodeling#2499. Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Codecov ReportPatch coverage:
Additional details and impacted files@@ Coverage Diff @@
## devel #2500 +/- ##
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Coverage 74.40% 74.40%
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Files 227 227
Lines 23428 23428
Branches 1666 1680 +14
=======================================
Hits 17431 17431
Misses 4890 4890
Partials 1107 1107
☔ View full report in Codecov by Sentry. |
Hi, after the new release of 2.2.2, the 'use_srtab' is compatible with float precision, but new problem comes. After 20000 steps of training, all the RMSEs become NaN, and the final force field is just unusable (crush immediately when running MD). Again, this happened only for training with float precision. |
step rmse_trn rmse_e_trn rmse_f_trn rmse_v_trn lr
10000 2.53e+01 2.92e-01 8.11e-01 7.79e-01 9.4e-04 |
There are probably some problems in data stat when using pairwise tabulated potentials. The initial loss value is too large. |
Fix #2499.