Task 38584568

Name HIF2A_A17_A16_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND7424_0
Workunit 31548121
Created 17 Dec 2025, 18:35:28 UTC
Sent 17 Dec 2025, 18:35:34 UTC
Report deadline 22 Dec 2025, 18:35:34 UTC
Received 17 Dec 2025, 21:45:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 615292
Run time 3 hours 8 min 41 sec
CPU time 3 hours 8 min 41 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,318.90 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 444.80 MB
Peak swap size 6.41 GB
Peak disk usage 3.05 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
11:37:00 (5224): wrapper (7.9.26016): starting
11:37:00 (5224): 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
11:37:01 (5224): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:37:01 (5224): 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
14:44:48 (5224): C:/Windows/system32/cmd.exe exited; CPU time 11321.500000
14:44:48 (5224): 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: 181678701 bytes.
Dumping objects ->
{3835216} normal block at 0x00000205191C4820, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835205} normal block at 0x00000205191C4970, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835194} normal block at 0x00000205191C43C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835183} normal block at 0x00000205191C3EF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835172} normal block at 0x00000205191C3E10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835141} normal block at 0x000002051926C1C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835130} normal block at 0x00000205192CCF00, 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) : {3835127} normal block at 0x0000020517626780, 8 bytes long.
 Data: <        > 00 00 08 19 05 02 00 00 
{3834529} normal block at 0x00000205192CCAE0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x00000205176262D0, 8 bytes long.
 Data: <&#208;M      > D0 4D 1C 19 05 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000002051762FED0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002051761BB10, 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 0x00000205176311E0, 16 bytes long.
 Data: < 5c             > 18 35 63 17 05 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000205176317D0, 16 bytes long.
 Data: <&#240;4c             > F0 34 63 17 05 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002051762C4C0, 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 0x0000020517630FB0, 16 bytes long.
 Data: <&#200;4c             > C8 34 63 17 05 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020517631690, 16 bytes long.
 Data: <&#160;4c             > A0 34 63 17 05 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020517631B40, 16 bytes long.
 Data: <x4c             > 78 34 63 17 05 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000205176310F0, 16 bytes long.
 Data: <P4c             > 50 34 63 17 05 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002051762B2F0, 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 0x0000020517631CD0, 16 bytes long.
 Data: <&#232;[a             > E8 5B 61 17 05 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002051762C820, 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 0x0000020517631AA0, 16 bytes long.
 Data: <&#192;[a             > C0 5B 61 17 05 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020517630E70, 16 bytes long.
 Data: < [a             > 98 5B 61 17 05 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020517630F60, 16 bytes long.
 Data: <p[a             > 70 5B 61 17 05 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020517631A50, 16 bytes long.
 Data: <H[a             > 48 5B 61 17 05 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020517631A00, 16 bytes long.
 Data: < [a             > 20 5B 61 17 05 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020517631460, 16 bytes long.
 Data: <&#248;Za             > F8 5A 61 17 05 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002051762C400, 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 0x0000020517631000, 16 bytes long.
 Data: <&#208;Za             > D0 5A 61 17 05 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020517615AD0, 320 bytes long.
 Data: <  c      &#196;b     > 00 10 63 17 05 02 00 00 00 C4 62 17 05 02 00 00 
{271} normal block at 0x0000020517631320, 16 bytes long.
 Data: <04c             > 30 34 63 17 05 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020517630EC0, 16 bytes long.
 Data: < 4c             > 08 34 63 17 05 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002051762CC40, 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 0x0000020517631640, 16 bytes long.
 Data: <&#224;3c             > E0 33 63 17 05 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002051762C940, 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 0x0000020517631550, 16 bytes long.
 Data: <(3c             > 28 33 63 17 05 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020517631780, 16 bytes long.
 Data: < 3c             > 00 33 63 17 05 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020517631370, 16 bytes long.
 Data: <&#216;2c             > D8 32 63 17 05 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020517631D70, 16 bytes long.
 Data: <&#176;2c             > B0 32 63 17 05 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020517631730, 16 bytes long.
 Data: < 2c             > 88 32 63 17 05 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020517630E20, 16 bytes long.
 Data: <`2c             > 60 32 63 17 05 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000205176316E0, 16 bytes long.
 Data: <&#176;&#180;b             > B0 B4 62 17 05 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002051762B4B0, 40 bytes long.
 Data: <&#224; c     &#192;&#193;&     > E0 16 63 17 05 02 00 00 C0 C1 26 19 05 02 00 00 
{257} normal block at 0x0000020517630F10, 16 bytes long.
 Data: <@2c             > 40 32 63 17 05 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000020517631960, 16 bytes long.
 Data: < 2c             > 18 32 63 17 05 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002051762CA00, 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 0x0000020517631190, 16 bytes long.
 Data: <&#240;1c             > F0 31 63 17 05 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000205176331F0, 992 bytes long.
 Data: <  c      &#202;b     > 90 11 63 17 05 02 00 00 00 CA 62 17 05 02 00 00 
{89} normal block at 0x000002051762D180, 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 0x0000020517626D70, 16 bytes long.
 Data: < &#178;b             > 80 B2 62 17 05 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000002051762B280, 40 bytes long.
 Data: <pmb      &#209;b     > 70 6D 62 17 05 02 00 00 80 D1 62 17 05 02 00 00 
{66} normal block at 0x0000020517626870, 16 bytes long.
 Data: < &#234;0[&#247;           > 80 EA 30 5B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020517626690, 16 bytes long.
 Data: <@&#233;0[&#247;           > 40 E9 30 5B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020517626A50, 16 bytes long.
 Data: <&#248;W-[&#247;           > F8 57 2D 5B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020517626D20, 16 bytes long.
 Data: <&#216;W-[&#247;           > D8 57 2D 5B F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020517626730, 16 bytes long.
 Data: <P -[&#247;           > 50 04 2D 5B F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000205176264B0, 16 bytes long.
 Data: <0 -[&#247;           > 30 04 2D 5B F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000020517626CD0, 16 bytes long.
 Data: <&#224; -[&#247;           > E0 02 2D 5B F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000020517626AA0, 16 bytes long.
 Data: <  -[&#247;           > 10 04 2D 5B F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000020517626E10, 16 bytes long.
 Data: <p -[&#247;           > 70 04 2D 5B F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000020517626280, 16 bytes long.
 Data: < &#192;+[&#247;           > 18 C0 2B 5B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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