Task 38581725

Name HIF2A_A01_A39_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND2173_0
Workunit 31546167
Created 12 Dec 2025, 13:46:30 UTC
Sent 12 Dec 2025, 13:46:37 UTC
Report deadline 17 Dec 2025, 13:46:37 UTC
Received 13 Dec 2025, 7:20:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632144
Run time 2 hours 10 min 39 sec
CPU time 2 hours 7 min 22 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,155.78 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 469.97 MB
Peak swap size 6.53 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
21:09:35 (18836): wrapper (7.9.26016): starting
21:09:35 (18836): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A39_0.pdb
QB_A01_A39_0.xml
QB_A01_A39_equil.pdb
QB_A01_A39.inpcrd
QB_A01_A39_input.yaml
QB_A01_A39_mdlambda.pdb
QB_A01_A39_min.pdb
QB_A01_A39_npt.pdb
QB_A01_A39.pdb
QB_A01_A39.prmtop
QB_A01_A39_sys.xml
QB_A01_A39_therm.pdb
run.bat
run.sh
21:09:36 (18836): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:09:36 (18836): 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 'C:\ProgramData\BOINC\slots\3\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 'C:\ProgramData\BOINC\slots\3\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
23:19:40 (18836): C:/Windows/system32/cmd.exe exited; CPU time 7642.781250
23:19:40 (18836): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 207381595 bytes.
Dumping objects ->
{3835621} normal block at 0x0000022A42C1AF60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835610} normal block at 0x0000022A40FB7C40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835599} normal block at 0x0000022A40FB7BD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835588} normal block at 0x0000022A40FB7B60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835577} normal block at 0x0000022A40FB7A80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835546} normal block at 0x0000022A42BDEE90, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835535} normal block at 0x0000022A4108E210, 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) : {3835532} normal block at 0x0000022A40FAFBA0, 8 bytes long.
 Data: <  SA*   > 00 00 53 41 2A 02 00 00 
{3834725} normal block at 0x0000022A4108E4D0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x0000022A40FB00F0, 8 bytes long.
 Data: < r&#251;@*   > 00 72 FB 40 2A 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000022A40F9FB40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000022A40F9F340, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x0000022A40FB7F10, 16 bytes long.
 Data: <&#248;&#145;&#251;@*           > F8 91 FB 40 2A 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000022A40FB8960, 16 bytes long.
 Data: <&#208;&#145;&#251;@*           > D0 91 FB 40 2A 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000022A40FB2890, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000022A40FB8CD0, 16 bytes long.
 Data: <&#168;&#145;&#251;@*           > A8 91 FB 40 2A 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022A40FB8910, 16 bytes long.
 Data: < &#145;&#251;@*           > 80 91 FB 40 2A 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000022A40FB84B0, 16 bytes long.
 Data: <X&#145;&#251;@*           > 58 91 FB 40 2A 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022A40FB8190, 16 bytes long.
 Data: <0&#145;&#251;@*           > 30 91 FB 40 2A 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022A40FB78C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x0000022A40FB8870, 16 bytes long.
 Data: < =&#251;@*           > 08 3D FB 40 2A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022A40FB2710, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x0000022A40FB8820, 16 bytes long.
 Data: <&#224;<&#251;@*           > E0 3C FB 40 2A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022A40FB88C0, 16 bytes long.
 Data: <&#184;<&#251;@*           > B8 3C FB 40 2A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022A40FB82D0, 16 bytes long.
 Data: < <&#251;@*           > 90 3C FB 40 2A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022A40FB8050, 16 bytes long.
 Data: <h<&#251;@*           > 68 3C FB 40 2A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022A40FB8780, 16 bytes long.
 Data: <@<&#251;@*           > 40 3C FB 40 2A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022A40FB8460, 16 bytes long.
 Data: < <&#251;@*           > 18 3C FB 40 2A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022A40FB21D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x0000022A40FB87D0, 16 bytes long.
 Data: <&#240;;&#251;@*           > F0 3B FB 40 2A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022A40FB3BF0, 320 bytes long.
 Data: <&#208;&#135;&#251;@*   &#208;!&#251;@*   > D0 87 FB 40 2A 02 00 00 D0 21 FB 40 2A 02 00 00 
{279} normal block at 0x0000022A40FB8730, 16 bytes long.
 Data: < &#145;&#251;@*           > 10 91 FB 40 2A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022A40FB8640, 16 bytes long.
 Data: <&#232; &#251;@*           > E8 90 FB 40 2A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022A40FB2530, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x0000022A40FB8B40, 16 bytes long.
 Data: <&#192; &#251;@*           > C0 90 FB 40 2A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022A40FB2770, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x0000022A40FB8500, 16 bytes long.
 Data: <  &#251;@*           > 08 90 FB 40 2A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022A40FB8230, 16 bytes long.
 Data: <&#224; &#251;@*           > E0 8F FB 40 2A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022A40FB80F0, 16 bytes long.
 Data: <&#184; &#251;@*           > B8 8F FB 40 2A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022A40FB83C0, 16 bytes long.
 Data: <  &#251;@*           > 90 8F FB 40 2A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022A40FB8AF0, 16 bytes long.
 Data: <h &#251;@*           > 68 8F FB 40 2A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022A40FB85F0, 16 bytes long.
 Data: <@ &#251;@*           > 40 8F FB 40 2A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022A40FB85A0, 16 bytes long.
 Data: <&#240;z&#251;@*           > F0 7A FB 40 2A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022A40FB7AF0, 40 bytes long.
 Data: <&#160;&#133;&#251;@*    &#238;&#189;B*   > A0 85 FB 40 2A 02 00 00 90 EE BD 42 2A 02 00 00 
{265} normal block at 0x0000022A40FB8690, 16 bytes long.
 Data: <  &#251;@*           > 20 8F FB 40 2A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022A40FB8550, 16 bytes long.
 Data: <&#248;&#142;&#251;@*           > F8 8E FB 40 2A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022A40FB2170, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x0000022A40FB8C30, 16 bytes long.
 Data: <&#208;&#142;&#251;@*           > D0 8E FB 40 2A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022A40FB8ED0, 992 bytes long.
 Data: <0&#140;&#251;@*   p!&#251;@*   > 30 8C FB 40 2A 02 00 00 70 21 FB 40 2A 02 00 00 
{97} normal block at 0x0000022A40FB26B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x0000022A40FB00A0, 16 bytes long.
 Data: <P&#217;&#249;@*           > 50 D9 F9 40 2A 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000022A40F9D950, 40 bytes long.
 Data: <&#160; &#251;@*   &#176;&&#251;@*   > A0 00 FB 40 2A 02 00 00 B0 26 FB 40 2A 02 00 00 
{74} normal block at 0x0000022A40FAFF10, 16 bytes long.
 Data: < &#234; F&#246;           > 80 EA 15 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000022A40FAF9C0, 16 bytes long.
 Data: <@&#233; F&#246;           > 40 E9 15 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000022A40FB0910, 16 bytes long.
 Data: <&#248;W F&#246;           > F8 57 12 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000022A40FB0780, 16 bytes long.
 Data: <&#216;W F&#246;           > D8 57 12 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000022A40FAFA60, 16 bytes long.
 Data: <P  F&#246;           > 50 04 12 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000022A40FB0320, 16 bytes long.
 Data: <0  F&#246;           > 30 04 12 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022A40FB0230, 16 bytes long.
 Data: <&#224;  F&#246;           > E0 02 12 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022A40FB0280, 16 bytes long.
 Data: <   F&#246;           > 10 04 12 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022A40FAFC90, 16 bytes long.
 Data: <p  F&#246;           > 70 04 12 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022A40FAFC40, 16 bytes long.
 Data: < &#192; F&#246;           > 18 C0 10 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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