Workunit 31589598

name shp2_A01_A13_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND7348
application ATM: Free energy calculations of protein-ligand binding
created 7 May 2026, 10:33:06 UTC
minimum quorum 1
initial replication 1
max # of error/total/success tasks 7, 10, 6
errors Too many errors (may have bug)
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38642977 652360 7 May 2026, 10:33:16 UTC 7 May 2026, 10:53:37 UTC Error while computing 226.34 189.88 --- ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
x86_64-pc-linux-gnu
38643170 604216 7 May 2026, 10:53:52 UTC 8 May 2026, 0:09:17 UTC Error while computing 2,692.21 2,627.28 --- ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
x86_64-pc-linux-gnu
38643974 648534 8 May 2026, 0:09:27 UTC 8 May 2026, 5:22:16 UTC Error while computing 2,932.70 2,894.47 --- ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
38644131 628466 8 May 2026, 5:22:24 UTC 8 May 2026, 6:04:25 UTC Error while computing 1,012.87 744.31 --- ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
38644148 603128 8 May 2026, 6:04:32 UTC 8 May 2026, 8:08:45 UTC Error while computing 6,534.10 5,858.85 --- ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
x86_64-pc-linux-gnu
38644219 611154 8 May 2026, 8:08:56 UTC 8 May 2026, 10:03:58 UTC Error while computing 1,861.59 1,861.59 --- ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
x86_64-pc-linux-gnu
38644267 163955 8 May 2026, 10:04:03 UTC 8 May 2026, 12:36:13 UTC Error while computing 8,440.26 7,973.20 --- ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
38644321 637595 8 May 2026, 12:36:22 UTC 8 May 2026, 13:30:06 UTC Error while computing 3,224.00 3,467.00 --- ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
x86_64-pc-linux-gnu


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