Task 38581775

Name JNK1_A21_A33_r4_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-4-5-RND7888_0
Workunit 31546204
Created 12 Dec 2025, 14:48:04 UTC
Sent 12 Dec 2025, 14:48:22 UTC
Report deadline 17 Dec 2025, 14:48:22 UTC
Received 12 Dec 2025, 21:26:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 610481
Run time 6 hours 29 min 8 sec
CPU time 6 hours 28 min 34 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 21,755.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 603.32 MB
Peak swap size 5.36 GB
Peak disk usage 3.56 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
15:56:19 (1688): wrapper (7.9.26016): starting
15:56:19 (1688): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A33_0.pdb
QB_A21_A33_0.xml
QB_A21_A33_equil.pdb
QB_A21_A33.inpcrd
QB_A21_A33_input.yaml
QB_A21_A33_mdlambda.pdb
QB_A21_A33_min.pdb
QB_A21_A33_npt.pdb
QB_A21_A33_out_merged_nowater.pdb
QB_A21_A33.pdb
QB_A21_A33.prmtop
QB_A21_A33_sys.xml
QB_A21_A33_therm.pdb
run.bat
run.sh
15:56:22 (1688): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:56:22 (1688): 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 'J:\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 'J:\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.
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
22:23:52 (1688): C:/Windows/system32/cmd.exe exited; CPU time 23314.906250
22:23:52 (1688): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 333336515 bytes.
Dumping objects ->
{3835295} normal block at 0x0000022D502B8030, 48 bytes long.
 Data: <PATH=J:\boinc\da> 50 41 54 48 3D 4A 3A 5C 62 6F 69 6E 63 5C 64 61 
{3835284} normal block at 0x0000022D502B6010, 32 bytes long.
 Data: <HOME=J:\boinc\da> 48 4F 4D 45 3D 4A 3A 5C 62 6F 69 6E 63 5C 64 61 
{3835273} normal block at 0x0000022D502B6850, 32 bytes long.
 Data: <TMP=J:\boinc\dat> 54 4D 50 3D 4A 3A 5C 62 6F 69 6E 63 5C 64 61 74 
{3835262} normal block at 0x0000022D502B7150, 32 bytes long.
 Data: <TEMP=J:\boinc\da> 54 45 4D 50 3D 4A 3A 5C 62 6F 69 6E 63 5C 64 61 
{3835251} normal block at 0x0000022D502B70F0, 32 bytes long.
 Data: <TMPDIR=J:\boinc\> 54 4D 50 44 49 52 3D 4A 3A 5C 62 6F 69 6E 63 5C 
{3835220} normal block at 0x0000022D4E76B9E0, 48 bytes long.
 Data: <PATH=J:\boinc\da> 50 41 54 48 3D 4A 3A 5C 62 6F 69 6E 63 5C 64 61 
{3835209} normal block at 0x0000022D4E7D8C00, 140 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) : {3835206} normal block at 0x0000022D4E766B40, 8 bytes long.
 Data: <   P-   > 00 00 0F 50 2D 02 00 00 
{3834581} normal block at 0x0000022D4E7D90E0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x0000022D4E766E60, 8 bytes long.
 Data: <` +P-   > 60 98 2B 50 2D 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000022D4E7731A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000022D4E755E60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000022D4E774230, 16 bytes long.
 Data: <HTwN-           > 48 54 77 4E 2D 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000022D4E774CD0, 16 bytes long.
 Data: < TwN-           > 20 54 77 4E 2D 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022D4E76CF80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000022D4E7741E0, 16 bytes long.
 Data: <&#248;SwN-           > F8 53 77 4E 2D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022D4E774730, 16 bytes long.
 Data: <&#208;SwN-           > D0 53 77 4E 2D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022D4E774E60, 16 bytes long.
 Data: <&#168;SwN-           > A8 53 77 4E 2D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022D4E7740A0, 16 bytes long.
 Data: < SwN-           > 80 53 77 4E 2D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022D4E76B5F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000022D4E774C30, 16 bytes long.
 Data: <&#248;]uN-           > F8 5D 75 4E 2D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022D4E76CE00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000022D4E774500, 16 bytes long.
 Data: <&#208;]uN-           > D0 5D 75 4E 2D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022D4E774190, 16 bytes long.
 Data: <&#168;]uN-           > A8 5D 75 4E 2D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022D4E774A00, 16 bytes long.
 Data: < ]uN-           > 80 5D 75 4E 2D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022D4E7749B0, 16 bytes long.
 Data: <X]uN-           > 58 5D 75 4E 2D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022D4E774D20, 16 bytes long.
 Data: <0]uN-           > 30 5D 75 4E 2D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022D4E7740F0, 16 bytes long.
 Data: < ]uN-           > 08 5D 75 4E 2D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022D4E76CCE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000022D4E774A50, 16 bytes long.
 Data: <&#224;\uN-           > E0 5C 75 4E 2D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022D4E755CE0, 320 bytes long.
 Data: <PJwN-   &#224;&#204;vN-   > 50 4A 77 4E 2D 02 00 00 E0 CC 76 4E 2D 02 00 00 
{277} normal block at 0x0000022D4E774140, 16 bytes long.
 Data: <`SwN-           > 60 53 77 4E 2D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022D4E774AF0, 16 bytes long.
 Data: <8SwN-           > 38 53 77 4E 2D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022D4E76CC20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000022D4E774960, 16 bytes long.
 Data: < SwN-           > 10 53 77 4E 2D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022D4E76D2E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000022D4E774BE0, 16 bytes long.
 Data: <XRwN-           > 58 52 77 4E 2D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022D4E774E10, 16 bytes long.
 Data: <0RwN-           > 30 52 77 4E 2D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022D4E774370, 16 bytes long.
 Data: < RwN-           > 08 52 77 4E 2D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022D4E774320, 16 bytes long.
 Data: <&#224;QwN-           > E0 51 77 4E 2D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022D4E7747D0, 16 bytes long.
 Data: <&#184;QwN-           > B8 51 77 4E 2D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022D4E774DC0, 16 bytes long.
 Data: < QwN-           > 90 51 77 4E 2D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022D4E774460, 16 bytes long.
 Data: <&#176;&#183;vN-           > B0 B7 76 4E 2D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022D4E76B7B0, 40 bytes long.
 Data: <`DwN-   &#224;&#185;vN-   > 60 44 77 4E 2D 02 00 00 E0 B9 76 4E 2D 02 00 00 
{263} normal block at 0x0000022D4E774F00, 16 bytes long.
 Data: <pQwN-           > 70 51 77 4E 2D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022D4E7745A0, 16 bytes long.
 Data: <HQwN-           > 48 51 77 4E 2D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022D4E76CC80, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000022D4E774910, 16 bytes long.
 Data: < QwN-           > 20 51 77 4E 2D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022D4E775120, 992 bytes long.
 Data: < IwN-    &#204;vN-   > 10 49 77 4E 2D 02 00 00 80 CC 76 4E 2D 02 00 00 
{95} normal block at 0x0000022D4E76D460, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000022D4E766E10, 16 bytes long.
 Data: <&#160;&#180;vN-           > A0 B4 76 4E 2D 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000022D4E76B4A0, 40 bytes long.
 Data: < nvN-   `&#212;vN-   > 10 6E 76 4E 2D 02 00 00 60 D4 76 4E 2D 02 00 00 
{72} normal block at 0x0000022D4E766960, 16 bytes long.
 Data: < &#234;i&#185;&#246;           > 80 EA 69 B9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000022D4E766780, 16 bytes long.
 Data: <@&#233;i&#185;&#246;           > 40 E9 69 B9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000022D4E766AF0, 16 bytes long.
 Data: <&#248;Wf&#185;&#246;           > F8 57 66 B9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000022D4E7666E0, 16 bytes long.
 Data: <&#216;Wf&#185;&#246;           > D8 57 66 B9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022D4E767220, 16 bytes long.
 Data: <P f&#185;&#246;           > 50 04 66 B9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022D4E767270, 16 bytes long.
 Data: <0 f&#185;&#246;           > 30 04 66 B9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022D4E7672C0, 16 bytes long.
 Data: <&#224; f&#185;&#246;           > E0 02 66 B9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022D4E767090, 16 bytes long.
 Data: <  f&#185;&#246;           > 10 04 66 B9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022D4E766FA0, 16 bytes long.
 Data: <p f&#185;&#246;           > 70 04 66 B9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022D4E766C30, 16 bytes long.
 Data: < &#192;d&#185;&#246;           > 18 C0 64 B9 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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