Hi,
Here is a summary of the tests after installation of Amber20/AmberTools21
on our linux box running Ubuntu 20.04LTS with GTX3080Ti card and CUDA 11.4:
<---
Finished serial test suite for AmberTools at Tue 12 Oct 2021 01:19:26 AM
PDT.
2676 file comparisons passed
3 file comparisons failed (2 of which can be ignored)
0 tests experienced errors
--->
<---
Finished CUDA test suite for Amber 20 at Tue 12 Oct 2021 10:30:14 AM PDT.
242 file comparisons passed
7 file comparisons failed (2 of which can be ignored)
0 tests experienced errors
--->
<---
Finished parallel test suite for AmberTools at Tue 12 Oct 2021 12:09:43 PM
PDT.
1212 file comparisons passed
2 file comparisons failed (0 of which can be ignored)
0 tests experienced errors
--->
<---
Finished cuda parallel test suite for Amber 20
189 file comparisons passed
33 file comparisons failed (1 of which can be ignored)
2 tests experienced errors
--->
The test diff file had multiple "possible FAILURE" lines:
<---
logs/test_at_serial/2021-10-12_00-46-31.diff
possible FAILURE: check
/usr/local/amber20///AmberTools/src/mm_pbsa/Examples/05_MMPBSA_Decomp_Residue/test_statistics.out.dif
possible FAILURE: (ignored) check
/usr/local/amber20/AmberTools/src/FEW/examples/test/calc_a_1t/AMT/pqr_snaps/AMT_rec.pqr.3.dif
possible FAILURE: (ignored) check min.out.dif
logs/test_at_cuda/2021-10-12_10-26-42.diff
possible FAILURE: (ignored) check mdout.1a93_B.p22.min_bc2.dif
possible FAILURE: (ignored) check mdout.1a93_B.p22.min_bc5.dif
possible FAILURE: (ignored) check mdout.1a93_B.p22.min_bc10.dif
logs/test_amber_cuda/2021-10-12_10-27-41.diff
possible FAILURE: check irest1_ntt0_igb7_ntc2.out.dif
possible FAILURE: check irest1_ntt0_igb8_ntc2.out.dif
possible FAILURE: check myoglobin_md_igb7.out.dif
possible FAILURE: check myoglobin_md_igb8.out.dif
possible FAILURE: check myoglobin_md_igb8_gbsa.out.dif
possible FAILURE: (ignored) check myoglobin_md_igb8_gbsa3.out.dif
possible FAILURE: (ignored) check mdout.mcwat.dif
logs/test_at_parallel/2021-10-12_11-59-30.diff
possible FAILURE: check erism.pme.out.dif
possible FAILURE: check rem.log.dif
logs/test_amber_parallel/2021-10-12_12-09-43.diff
possible FAILURE: (ignored) check campTI.out.dif
logs/test_amber_cuda_parallel/2021-10-12_22-48-22.diff
possible FAILURE: check myoglobin_md_igb7.out.dif
possible FAILURE: check myoglobin_md_igb8.out.dif
possible FAILURE: check myoglobin_md_igb8_gbsa.out.dif
possible FAILURE: (ignored) check myoglobin_md_igb8_gbsa3.out.dif
possible FAILURE: check rem.log.dif
possible FAILURE: check rem.out.002.dif
possible FAILURE: check rem.out.003.dif
possible FAILURE: check rem.out.004.dif
possible FAILURE: check rem.log.1.dif
possible FAILURE: check rem.log.2.dif
possible FAILURE: check rem.out.000.dif
possible FAILURE: check rem.out.001.dif
possible FAILURE: check rem.out.002.dif
possible FAILURE: check rem.out.003.dif
possible FAILURE: check rem.log.dif
possible FAILURE: check rem.out.000.dif
possible FAILURE: check rem.out.001.dif
possible FAILURE: check rem.out.002.dif
possible FAILURE: check rem.out.003.dif
possible FAILURE: check rem.log.dif
possible FAILURE: check rem.out.000.dif
possible FAILURE: check rem.out.001.dif
possible FAILURE: check rem.out.002.dif
possible FAILURE: check rem.out.003.dif
possible FAILURE: check rem.log.dif
possible FAILURE: check neb_gb_partial_01.out.dif
possible FAILURE: check neb_gb_partial_02.out.dif
possible FAILURE: check neb_gb_partial_03.out.dif
possible FAILURE: check neb_gb_partial_04.out.dif
possible FAILURE: check neb_gb_full_01.out.dif
possible FAILURE: check neb_gb_full_02.out.dif
possible FAILURE: check neb_gb_full_03.out.dif
possible FAILURE: check neb_gb_full_04.out.dif
--->
Which runs should I diagnose and how?
Thanks,
Ravi
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Received on Wed Oct 13 2021 - 00:30:02 PDT
