Task 38599410
| Name | TYK2_A08_A09_r0_4-QUICO_ATM_GAFF2_NAGL_TYK2-1-5-RND4345_0 |
| Workunit | 31554335 |
| Created | 8 Apr 2026, 17:39:29 UTC |
| Sent | 8 Apr 2026, 17:39:29 UTC |
| Report deadline | 13 Apr 2026, 17:39:29 UTC |
| Received | 9 Apr 2026, 19:52:44 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 616724 |
| Run time | 3 hours 14 min 42 sec |
| CPU time | 2 hours 59 min 20 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 48,746.71 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 656.80 MB |
| Peak swap size | 9.93 GB |
| Peak disk usage | 3.07 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
19:41:50 (21368): wrapper (7.9.26016): starting
19:41:50 (21368): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A09_0.pdb
QB_A08_A09_0.xml
QB_A08_A09.inpcrd
QB_A08_A09_input.yaml
QB_A08_A09.pdb
QB_A08_A09.prmtop
QB_A08_A09_sys.xml
run.bat
run.sh
19:41:51 (21368): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:41:51 (21368): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
WARNING: The script pyaml.exe is installed in 'E:\BOINC_DATA\slots\0\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'E:\BOINC_DATA\slots\0\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
17:14:04 (6580): wrapper (7.9.26016): starting
17:14:04 (6580): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r‚pertoire ou un fichier E:\BOINC_DATA\slots\0\tmp existe d‚j….
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
18:30:29 (15324): wrapper (7.9.26016): starting
18:30:29 (15324): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r‚pertoire ou un fichier E:\BOINC_DATA\slots\0\tmp existe d‚j….
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1511} normal block at 0x0000024B71996150, 8 bytes long.
Data: < qK > 00 00 F1 71 4B 02 00 00
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x0000024B71994F10, 1080 bytes long.
Data: < > A0 1A 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
Object dump complete.
20:18:13 (16132): wrapper (7.9.26016): starting
20:18:13 (16132): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r‚pertoire ou un fichier E:\BOINC_DATA\slots\0\tmp existe d‚j….
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
21:52:18 (16132): C:/Windows/system32/cmd.exe exited; CPU time 5289.093750
21:52:18 (16132): called boinc_finish(0)
0 bytes in 0 Free Blocks.
380 bytes in 8 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 93072999 bytes.
Dumping objects ->
{1598} normal block at 0x0000027C4FE54890, 48 bytes long.
Data: <PATH=E:\BOINC_DA> 50 41 54 48 3D 45 3A 5C 42 4F 49 4E 43 5F 44 41
{1587} normal block at 0x0000027C4FE50790, 32 bytes long.
Data: <HOME=E:\BOINC_DA> 48 4F 4D 45 3D 45 3A 5C 42 4F 49 4E 43 5F 44 41
{1576} normal block at 0x0000027C4FE50970, 32 bytes long.
Data: <TMP=E:\BOINC_DAT> 54 4D 50 3D 45 3A 5C 42 4F 49 4E 43 5F 44 41 54
{1565} normal block at 0x0000027C4FE50D30, 32 bytes long.
Data: <TEMP=E:\BOINC_DA> 54 45 4D 50 3D 45 3A 5C 42 4F 49 4E 43 5F 44 41
{1554} normal block at 0x0000027C4FE515D0, 32 bytes long.
Data: <TMPDIR=E:\BOINC_> 54 4D 50 44 49 52 3D 45 3A 5C 42 4F 49 4E 43 5F
{1523} normal block at 0x0000027C4FE549E0, 48 bytes long.
Data: <PATH=E:\BOINC_DA> 50 41 54 48 3D 45 3A 5C 42 4F 49 4E 43 5F 44 41
{1512} normal block at 0x0000027C4FE3DCE0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {1509} normal block at 0x0000027C4FE55D20, 8 bytes long.
Data: < O| > 00 00 E1 4F 7C 02 00 00
{896} normal block at 0x0000027C4FE404E0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{301} normal block at 0x0000027C4FE555F0, 8 bytes long.
Data: < g O| > A0 67 E5 4F 7C 02 00 00
{292} normal block at 0x0000027C4FE41A20, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{291} normal block at 0x0000027C4FE556E0, 16 bytes long.
Data: < f O| > A8 66 E5 4F 7C 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000027C4FE55F50, 16 bytes long.
Data: < f O| > 80 66 E5 4F 7C 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000027C4FE50AF0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{288} normal block at 0x0000027C4FE55C80, 16 bytes long.
Data: <Xf O| > 58 66 E5 4F 7C 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000027C4FE55CD0, 16 bytes long.
Data: <0f O| > 30 66 E5 4F 7C 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000027C4FE55C30, 16 bytes long.
Data: < f O| > 08 66 E5 4F 7C 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000027C4FE55BE0, 16 bytes long.
Data: < e O| > E0 65 E5 4F 7C 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000027C4FE54E40, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x0000027C4FE55730, 16 bytes long.
Data: < O| > C8 17 E4 4F 7C 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000027C4FE51510, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x0000027C4FE56220, 16 bytes long.
Data: < O| > A0 17 E4 4F 7C 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000027C4FE55410, 16 bytes long.
Data: <x O| > 78 17 E4 4F 7C 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000027C4FE55460, 16 bytes long.
Data: <P O| > 50 17 E4 4F 7C 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000027C4FE55FF0, 16 bytes long.
Data: <( O| > 28 17 E4 4F 7C 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000027C4FE55820, 16 bytes long.
Data: < O| > 00 17 E4 4F 7C 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000027C4FE55B40, 16 bytes long.
Data: < O| > D8 16 E4 4F 7C 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000027C4FE507F0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{273} normal block at 0x0000027C4FE55F00, 16 bytes long.
Data: < O| > B0 16 E4 4F 7C 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000027C4FE416B0, 320 bytes long.
Data: < _ O| O| > 00 5F E5 4F 7C 02 00 00 F0 07 E5 4F 7C 02 00 00
{271} normal block at 0x0000027C4FE55910, 16 bytes long.
Data: < e O| > C0 65 E5 4F 7C 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000027C4FE553C0, 16 bytes long.
Data: < e O| > 98 65 E5 4F 7C 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000027C4FE50850, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{268} normal block at 0x0000027C4FE554B0, 16 bytes long.
Data: <pe O| > 70 65 E5 4F 7C 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000027C4FE51210, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{266} normal block at 0x0000027C4FE55A00, 16 bytes long.
Data: < d O| > B8 64 E5 4F 7C 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000027C4FE55EB0, 16 bytes long.
Data: < d O| > 90 64 E5 4F 7C 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000027C4FE56270, 16 bytes long.
Data: <hd O| > 68 64 E5 4F 7C 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000027C4FE558C0, 16 bytes long.
Data: <@d O| > 40 64 E5 4F 7C 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000027C4FE55870, 16 bytes long.
Data: < d O| > 18 64 E5 4F 7C 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000027C4FE55640, 16 bytes long.
Data: < c O| > F0 63 E5 4F 7C 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000027C4FE55E60, 16 bytes long.
Data: <pI O| > 70 49 E5 4F 7C 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000027C4FE54970, 40 bytes long.
Data: <`^ O| I O| > 60 5E E5 4F 7C 02 00 00 E0 49 E5 4F 7C 02 00 00
{257} normal block at 0x0000027C4FE55960, 16 bytes long.
Data: < c O| > D0 63 E5 4F 7C 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000027C4FE561D0, 16 bytes long.
Data: < c O| > A8 63 E5 4F 7C 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000027C4FE514B0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{254} normal block at 0x0000027C4FE55550, 16 bytes long.
Data: < c O| > 80 63 E5 4F 7C 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x0000027C4FE56380, 992 bytes long.
Data: <PU O| O| > 50 55 E5 4F 7C 02 00 00 B0 14 E5 4F 7C 02 00 00
{89} normal block at 0x0000027C4FE51330, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x0000027C4FE4DB70, 16 bytes long.
Data: < O| > 90 C8 E3 4F 7C 02 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x0000027C4FE3C890, 40 bytes long.
Data: <p O| 0 O| > 70 DB E4 4F 7C 02 00 00 30 13 E5 4F 7C 02 00 00
{66} normal block at 0x0000027C4FE4DDF0, 16 bytes long.
Data: < + > 80 EA 81 2B F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000027C4FE4D670, 16 bytes long.
Data: <@ + > 40 E9 81 2B F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000027C4FE4D350, 16 bytes long.
Data: < W~+ > F8 57 7E 2B F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000027C4FE4D620, 16 bytes long.
Data: < W~+ > D8 57 7E 2B F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000027C4FE4D440, 16 bytes long.
Data: <P ~+ > 50 04 7E 2B F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000027C4FE4D3A0, 16 bytes long.
Data: <0 ~+ > 30 04 7E 2B F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000027C4FE4D530, 16 bytes long.
Data: < ~+ > E0 02 7E 2B F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000027C4FE4DF30, 16 bytes long.
Data: < ~+ > 10 04 7E 2B F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000027C4FE4DDA0, 16 bytes long.
Data: <p ~+ > 70 04 7E 2B F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000027C4FE4D9E0, 16 bytes long.
Data: < |+ > 18 C0 7C 2B F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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