Task 38582944

Name HIF2A_A17_A16_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND4312_1
Workunit 31547135
Created 13 Dec 2025, 15:29:55 UTC
Sent 13 Dec 2025, 15:29:56 UTC
Report deadline 18 Dec 2025, 15:29:56 UTC
Received 14 Dec 2025, 4:55:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642631
Run time 10 hours 11 min 22 sec
CPU time 9 hours 25 min 43 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,239.95 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 436.65 MB
Peak swap size 6.41 GB
Peak disk usage 3.46 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
13:45:47 (2324): wrapper (7.9.26016): starting
13:45:47 (2324): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A16_0.pdb
QB_A17_A16_0.xml
QB_A17_A16_equil.pdb
QB_A17_A16.inpcrd
QB_A17_A16_input.yaml
QB_A17_A16_mdlambda.pdb
QB_A17_A16_min.pdb
QB_A17_A16_npt.pdb
QB_A17_A16.pdb
QB_A17_A16.prmtop
QB_A17_A16_sys.xml
QB_A17_A16_therm.pdb
run.bat
run.sh
13:45:49 (2324): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:45:49 (2324): 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\15\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\15\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
23:54:35 (2324): C:/Windows/system32/cmd.exe exited; CPU time 33943.015625
23:54:35 (2324): 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: 507872259 bytes.
Dumping objects ->
{3835271} normal block at 0x000002B3C34F5C00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835260} normal block at 0x000002B3C34F5AB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835249} normal block at 0x000002B3C34F67D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835238} normal block at 0x000002B3C34F6760, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835227} normal block at 0x000002B3C34F5B90, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835196} normal block at 0x000002B3C4FBB1B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835185} normal block at 0x000002B3C501D6F0, 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) : {3835182} normal block at 0x000002B3C34C6930, 8 bytes long.
 Data: <  F&#195;&#179;   > 00 00 46 C3 B3 02 00 00 
{3834557} normal block at 0x000002B3C501DBC0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000002B3C34C6B10, 8 bytes long.
 Data: <0&#181; &#197;&#179;   > 30 B5 01 C5 B3 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000002B3C34D1560, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002B3C34BAAB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000002B3C34D2A50, 16 bytes long.
 Data: < 7M&#195;&#179;           > 98 37 4D C3 B3 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002B3C34D29B0, 16 bytes long.
 Data: <p7M&#195;&#179;           > 70 37 4D C3 B3 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002B3C34CC650, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000002B3C34D3270, 16 bytes long.
 Data: <H7M&#195;&#179;           > 48 37 4D C3 B3 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002B3C34D3220, 16 bytes long.
 Data: < 7M&#195;&#179;           > 20 37 4D C3 B3 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002B3C34D31D0, 16 bytes long.
 Data: <&#248;6M&#195;&#179;           > F8 36 4D C3 B3 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002B3C34D2A00, 16 bytes long.
 Data: <&#208;6M&#195;&#179;           > D0 36 4D C3 B3 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002B3C34CAC60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000002B3C34D28C0, 16 bytes long.
 Data: <8&#189;L&#195;&#179;           > 38 BD 4C C3 B3 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002B3C34CC230, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000002B3C34D2960, 16 bytes long.
 Data: < &#189;L&#195;&#179;           > 10 BD 4C C3 B3 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002B3C34D2870, 16 bytes long.
 Data: <&#232;&#188;L&#195;&#179;           > E8 BC 4C C3 B3 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002B3C34D2FA0, 16 bytes long.
 Data: <&#192;&#188;L&#195;&#179;           > C0 BC 4C C3 B3 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002B3C34D2B90, 16 bytes long.
 Data: < &#188;L&#195;&#179;           > 98 BC 4C C3 B3 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002B3C34D32C0, 16 bytes long.
 Data: <p&#188;L&#195;&#179;           > 70 BC 4C C3 B3 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002B3C34D3130, 16 bytes long.
 Data: <H&#188;L&#195;&#179;           > 48 BC 4C C3 B3 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002B3C34CC590, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000002B3C34D2820, 16 bytes long.
 Data: < &#188;L&#195;&#179;           > 20 BC 4C C3 B3 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002B3C34CBC20, 320 bytes long.
 Data: < (M&#195;&#179;    &#197;L&#195;&#179;   > 20 28 4D C3 B3 02 00 00 90 C5 4C C3 B3 02 00 00 
{270} normal block at 0x000002B3C34D2EB0, 16 bytes long.
 Data: <&#176;6M&#195;&#179;           > B0 36 4D C3 B3 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002B3C34D2E60, 16 bytes long.
 Data: < 6M&#195;&#179;           > 88 36 4D C3 B3 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002B3C34CBED0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000002B3C34D2E10, 16 bytes long.
 Data: <`6M&#195;&#179;           > 60 36 4D C3 B3 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002B3C34CCA70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000002B3C34D2550, 16 bytes long.
 Data: <&#168;5M&#195;&#179;           > A8 35 4D C3 B3 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002B3C34D27D0, 16 bytes long.
 Data: < 5M&#195;&#179;           > 80 35 4D C3 B3 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002B3C34D3400, 16 bytes long.
 Data: <X5M&#195;&#179;           > 58 35 4D C3 B3 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002B3C34D2D20, 16 bytes long.
 Data: <05M&#195;&#179;           > 30 35 4D C3 B3 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002B3C34D24B0, 16 bytes long.
 Data: < 5M&#195;&#179;           > 08 35 4D C3 B3 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002B3C34D2640, 16 bytes long.
 Data: <&#224;4M&#195;&#179;           > E0 34 4D C3 B3 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002B3C34D2F00, 16 bytes long.
 Data: < &#171;L&#195;&#179;           > 80 AB 4C C3 B3 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002B3C34CAB80, 40 bytes long.
 Data: < /M&#195;&#179;   &#176;&#177;&#251;&#196;&#179;   > 00 2F 4D C3 B3 02 00 00 B0 B1 FB C4 B3 02 00 00 
{256} normal block at 0x000002B3C34D2CD0, 16 bytes long.
 Data: <&#192;4M&#195;&#179;           > C0 34 4D C3 B3 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002B3C34D2FF0, 16 bytes long.
 Data: < 4M&#195;&#179;           > 98 34 4D C3 B3 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002B3C34CC170, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000002B3C34D2C80, 16 bytes long.
 Data: <p4M&#195;&#179;           > 70 34 4D C3 B3 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002B3C34D3470, 992 bytes long.
 Data: < ,M&#195;&#179;   p&#193;L&#195;&#179;   > 80 2C 4D C3 B3 02 00 00 70 C1 4C C3 B3 02 00 00 
{88} normal block at 0x000002B3C34CC5F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000002B3C34C62F0, 16 bytes long.
 Data: <P&#169;L&#195;&#179;           > 50 A9 4C C3 B3 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000002B3C34CA950, 40 bytes long.
 Data: <&#240;bL&#195;&#179;   &#240;&#197;L&#195;&#179;   > F0 62 4C C3 B3 02 00 00 F0 C5 4C C3 B3 02 00 00 
{65} normal block at 0x000002B3C34C6AC0, 16 bytes long.
 Data: < &#234;&#198;&#130;&#246;           > 80 EA C6 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002B3C34C5D00, 16 bytes long.
 Data: <@&#233;&#198;&#130;&#246;           > 40 E9 C6 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002B3C34C6570, 16 bytes long.
 Data: <&#248;W&#195;&#130;&#246;           > F8 57 C3 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002B3C34C68E0, 16 bytes long.
 Data: <&#216;W&#195;&#130;&#246;           > D8 57 C3 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002B3C34C67F0, 16 bytes long.
 Data: <P &#195;&#130;&#246;           > 50 04 C3 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002B3C34C5D50, 16 bytes long.
 Data: <0 &#195;&#130;&#246;           > 30 04 C3 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002B3C34C6520, 16 bytes long.
 Data: <&#224; &#195;&#130;&#246;           > E0 02 C3 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002B3C34C6750, 16 bytes long.
 Data: <  &#195;&#130;&#246;           > 10 04 C3 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002B3C34C6430, 16 bytes long.
 Data: <p &#195;&#130;&#246;           > 70 04 C3 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002B3C34C62A0, 16 bytes long.
 Data: < &#192;&#193;&#130;&#246;           > 18 C0 C1 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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