Task 38582922

Name HIF2A_A24_A11_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND7060_0
Workunit 31547151
Created 13 Dec 2025, 14:53:32 UTC
Sent 13 Dec 2025, 14:53:37 UTC
Report deadline 18 Dec 2025, 14:53:37 UTC
Received 13 Dec 2025, 18:18:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643260
Run time 3 hours 22 min 35 sec
CPU time 3 hours 22 min 7 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,307.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 480.52 MB
Peak swap size 10.99 GB
Peak disk usage 4.16 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
09:56:25 (27424): wrapper (7.9.26016): starting
09:56:25 (27424): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A11_0.pdb
QB_A24_A11_0.xml
QB_A24_A11_equil.pdb
QB_A24_A11.inpcrd
QB_A24_A11_input.yaml
QB_A24_A11_mdlambda.pdb
QB_A24_A11_min.pdb
QB_A24_A11_npt.pdb
QB_A24_A11.pdb
QB_A24_A11.prmtop
QB_A24_A11_sys.xml
QB_A24_A11_therm.pdb
run.bat
run.sh
09:56:26 (27424): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:56:26 (27424): 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\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 'C:\ProgramData\BOINC\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
13:18:06 (27424): C:/Windows/system32/cmd.exe exited; CPU time 12127.859375
13:18:06 (27424): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 205139379 bytes.
Dumping objects ->
{3835406} normal block at 0x000001C46B76AC60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835395} normal block at 0x000001C46B76B4B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835384} normal block at 0x000001C46B76AB80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835373} normal block at 0x000001C46B76B050, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835362} normal block at 0x000001C46B76B9F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835331} normal block at 0x000001C46B76A000, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835318} normal block at 0x000001C46B73DE90, 8 bytes long.
 Data: <  &#209;k&#196;   > 00 00 D1 6B C4 01 00 00 
{3833961} normal block at 0x000001C46B73DB70, 8 bytes long.
 Data: < Him&#196;   > 80 48 69 6D C4 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001C46B7309B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001C46B732180, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001C46B745620, 16 bytes long.
 Data: <xgtk&#196;           > 78 67 74 6B C4 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C46B746020, 16 bytes long.
 Data: <Pgtk&#196;           > 50 67 74 6B C4 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C46B741820, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001C46B745A30, 16 bytes long.
 Data: <(gtk&#196;           > 28 67 74 6B C4 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C46B745580, 16 bytes long.
 Data: < gtk&#196;           > 00 67 74 6B C4 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C46B7456C0, 16 bytes long.
 Data: <&#216;ftk&#196;           > D8 66 74 6B C4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C46B745FD0, 16 bytes long.
 Data: <&#176;ftk&#196;           > B0 66 74 6B C4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C46B7404D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001C46B745AD0, 16 bytes long.
 Data: <&#184;&#180;rk&#196;           > B8 B4 72 6B C4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C46B740CE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001C46B745B70, 16 bytes long.
 Data: < &#180;rk&#196;           > 90 B4 72 6B C4 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C46B745D00, 16 bytes long.
 Data: <h&#180;rk&#196;           > 68 B4 72 6B C4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C46B745F80, 16 bytes long.
 Data: <@&#180;rk&#196;           > 40 B4 72 6B C4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C46B7454E0, 16 bytes long.
 Data: < &#180;rk&#196;           > 18 B4 72 6B C4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C46B7457B0, 16 bytes long.
 Data: <&#240;&#179;rk&#196;           > F0 B3 72 6B C4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C46B7459E0, 16 bytes long.
 Data: <&#200;&#179;rk&#196;           > C8 B3 72 6B C4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C46B741220, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001C46B7460C0, 16 bytes long.
 Data: <&#160;&#179;rk&#196;           > A0 B3 72 6B C4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C46B72B3A0, 320 bytes long.
 Data: <&#192;`tk&#196;     tk&#196;   > C0 60 74 6B C4 01 00 00 20 12 74 6B C4 01 00 00 
{276} normal block at 0x000001C46B745490, 16 bytes long.
 Data: < ftk&#196;           > 90 66 74 6B C4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C46B7455D0, 16 bytes long.
 Data: <hftk&#196;           > 68 66 74 6B C4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C46B740F80, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001C46B7463E0, 16 bytes long.
 Data: <@ftk&#196;           > 40 66 74 6B C4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C46B741640, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001C46B745990, 16 bytes long.
 Data: < etk&#196;           > 88 65 74 6B C4 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C46B746390, 16 bytes long.
 Data: <`etk&#196;           > 60 65 74 6B C4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C46B7458F0, 16 bytes long.
 Data: <8etk&#196;           > 38 65 74 6B C4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C46B7462F0, 16 bytes long.
 Data: < etk&#196;           > 10 65 74 6B C4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C46B745F30, 16 bytes long.
 Data: <&#232;dtk&#196;           > E8 64 74 6B C4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C46B746070, 16 bytes long.
 Data: <&#192;dtk&#196;           > C0 64 74 6B C4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C46B745940, 16 bytes long.
 Data: <&#176; tk&#196;           > B0 05 74 6B C4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C46B7405B0, 40 bytes long.
 Data: <@Ytk&#196;    &#160;vk&#196;   > 40 59 74 6B C4 01 00 00 00 A0 76 6B C4 01 00 00 
{262} normal block at 0x000001C46B746110, 16 bytes long.
 Data: <&#160;dtk&#196;           > A0 64 74 6B C4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C46B745C60, 16 bytes long.
 Data: <xdtk&#196;           > 78 64 74 6B C4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C46B740C20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001C46B7462A0, 16 bytes long.
 Data: <Pdtk&#196;           > 50 64 74 6B C4 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C46B746450, 992 bytes long.
 Data: <&#160;btk&#196;     tk&#196;   > A0 62 74 6B C4 01 00 00 20 0C 74 6B C4 01 00 00 
{94} normal block at 0x000001C46B741880, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001C46B73DA80, 16 bytes long.
 Data: <  tk&#196;           > 80 03 74 6B C4 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001C46B740380, 40 bytes long.
 Data: < &#218;sk&#196;     tk&#196;   > 80 DA 73 6B C4 01 00 00 80 18 74 6B C4 01 00 00 
{71} normal block at 0x000001C46B73DDA0, 16 bytes long.
 Data: < &#234;Ie&#247;           > 80 EA 49 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001C46B73DA30, 16 bytes long.
 Data: <@&#233;Ie&#247;           > 40 E9 49 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C46B73D710, 16 bytes long.
 Data: <&#248;WFe&#247;           > F8 57 46 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C46B73DD50, 16 bytes long.
 Data: <&#216;WFe&#247;           > D8 57 46 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C46B73DE40, 16 bytes long.
 Data: <P Fe&#247;           > 50 04 46 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C46B73D210, 16 bytes long.
 Data: <0 Fe&#247;           > 30 04 46 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C46B73D6C0, 16 bytes long.
 Data: <&#224; Fe&#247;           > E0 02 46 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C46B73D170, 16 bytes long.
 Data: <  Fe&#247;           > 10 04 46 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C46B73D120, 16 bytes long.
 Data: <p Fe&#247;           > 70 04 46 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C46B73D850, 16 bytes long.
 Data: < &#192;De&#247;           > 18 C0 44 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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