Task 38582976

Name HIF2A_A41_A03_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND5377_1
Workunit 31547192
Created 13 Dec 2025, 16:15:19 UTC
Sent 13 Dec 2025, 16:15:22 UTC
Report deadline 18 Dec 2025, 16:15:22 UTC
Received 13 Dec 2025, 20:13:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627058
Run time 3 hours 43 min 49 sec
CPU time 3 hours 17 min 26 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 14,795.32 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 533.80 MB
Peak swap size 12.60 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
17:11:30 (22676): wrapper (7.9.26016): starting
17:11:30 (22676): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A03_0.pdb
QB_A41_A03_0.xml
QB_A41_A03_equil.pdb
QB_A41_A03.inpcrd
QB_A41_A03_input.yaml
QB_A41_A03_mdlambda.pdb
QB_A41_A03_min.pdb
QB_A41_A03_npt.pdb
QB_A41_A03.pdb
QB_A41_A03.prmtop
QB_A41_A03_sys.xml
QB_A41_A03_therm.pdb
run.bat
run.sh
17:11:31 (22676): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:11:31 (22676): 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\13\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\13\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
21:07:07 (22676): C:/Windows/system32/cmd.exe exited; CPU time 11846.140625
21:07:07 (22676): 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: 296559863 bytes.
Dumping objects ->
{3835523} normal block at 0x000002B66D02DD80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835512} normal block at 0x000002B66D02DA00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835501} normal block at 0x000002B66B345180, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835490} normal block at 0x000002B66B344FC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835479} normal block at 0x000002B66B3450A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835448} normal block at 0x000002B66D07BAB0, 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) : {3835435} normal block at 0x000002B66B33D510, 8 bytes long.
 Data: <  *k&#182;   > 00 00 2A 6B B6 02 00 00 
{3833967} normal block at 0x000002B66B33DFB0, 8 bytes long.
 Data: <P&#217;2k&#182;   > 50 D9 32 6B B6 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000002B66B330C10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002B66B331D20, 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 0x000002B66B346010, 16 bytes long.
 Data: < k4k&#182;           > 98 6B 34 6B B6 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002B66B345C00, 16 bytes long.
 Data: <pk4k&#182;           > 70 6B 34 6B B6 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002B66B33F7D0, 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 0x000002B66B345BB0, 16 bytes long.
 Data: <Hk4k&#182;           > 48 6B 34 6B B6 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002B66B345B10, 16 bytes long.
 Data: < k4k&#182;           > 20 6B 34 6B B6 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002B66B345CA0, 16 bytes long.
 Data: <&#248;j4k&#182;           > F8 6A 34 6B B6 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002B66B346290, 16 bytes long.
 Data: <&#208;j4k&#182;           > D0 6A 34 6B B6 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002B66B344CB0, 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 0x000002B66B345C50, 16 bytes long.
 Data: < &#183;2k&#182;           > 08 B7 32 6B B6 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002B66B33FC50, 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 0x000002B66B345AC0, 16 bytes long.
 Data: <&#224;&#182;2k&#182;           > E0 B6 32 6B B6 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002B66B346060, 16 bytes long.
 Data: <&#184;&#182;2k&#182;           > B8 B6 32 6B B6 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002B66B3459D0, 16 bytes long.
 Data: < &#182;2k&#182;           > 90 B6 32 6B B6 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002B66B346150, 16 bytes long.
 Data: <h&#182;2k&#182;           > 68 B6 32 6B B6 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002B66B345B60, 16 bytes long.
 Data: <@&#182;2k&#182;           > 40 B6 32 6B B6 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002B66B3463D0, 16 bytes long.
 Data: < &#182;2k&#182;           > 18 B6 32 6B B6 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002B66B33F770, 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 0x000002B66B3457A0, 16 bytes long.
 Data: <&#240;&#181;2k&#182;           > F0 B5 32 6B B6 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002B66B32B5F0, 320 bytes long.
 Data: <&#160;W4k&#182;   p&#247;3k&#182;   > A0 57 34 6B B6 02 00 00 70 F7 33 6B B6 02 00 00 
{279} normal block at 0x000002B66B346240, 16 bytes long.
 Data: <&#176;j4k&#182;           > B0 6A 34 6B B6 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002B66B345FC0, 16 bytes long.
 Data: < j4k&#182;           > 88 6A 34 6B B6 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002B66B340370, 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 0x000002B66B345980, 16 bytes long.
 Data: <`j4k&#182;           > 60 6A 34 6B B6 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002B66B340130, 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 0x000002B66B345F70, 16 bytes long.
 Data: <&#168;i4k&#182;           > A8 69 34 6B B6 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002B66B3461F0, 16 bytes long.
 Data: < i4k&#182;           > 80 69 34 6B B6 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002B66B345ED0, 16 bytes long.
 Data: <Xi4k&#182;           > 58 69 34 6B B6 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002B66B345A70, 16 bytes long.
 Data: <0i4k&#182;           > 30 69 34 6B B6 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002B66B345D40, 16 bytes long.
 Data: < i4k&#182;           > 08 69 34 6B B6 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002B66B3461A0, 16 bytes long.
 Data: <&#224;h4k&#182;           > E0 68 34 6B B6 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002B66B345930, 16 bytes long.
 Data: <`K4k&#182;           > 60 4B 34 6B B6 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002B66B344B60, 40 bytes long.
 Data: <0Y4k&#182;   &#176;&#186; m&#182;   > 30 59 34 6B B6 02 00 00 B0 BA 07 6D B6 02 00 00 
{265} normal block at 0x000002B66B3458E0, 16 bytes long.
 Data: <&#192;h4k&#182;           > C0 68 34 6B B6 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002B66B345840, 16 bytes long.
 Data: < h4k&#182;           > 98 68 34 6B B6 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002B66B33F890, 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 0x000002B66B346600, 16 bytes long.
 Data: <ph4k&#182;           > 70 68 34 6B B6 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002B66B346870, 992 bytes long.
 Data: < f4k&#182;    &#248;3k&#182;   > 00 66 34 6B B6 02 00 00 90 F8 33 6B B6 02 00 00 
{97} normal block at 0x000002B66B340610, 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 0x000002B66B33D5B0, 16 bytes long.
 Data: <&#208;&#240;2k&#182;           > D0 F0 32 6B B6 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000002B66B32F0D0, 40 bytes long.
 Data: <&#176;&#213;3k&#182;     4k&#182;   > B0 D5 33 6B B6 02 00 00 10 06 34 6B B6 02 00 00 
{74} normal block at 0x000002B66B33E000, 16 bytes long.
 Data: < &#234; &#140;&#247;           > 80 EA 1E 8C F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002B66B33DDD0, 16 bytes long.
 Data: <@&#233; &#140;&#247;           > 40 E9 1E 8C F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002B66B33E370, 16 bytes long.
 Data: <&#248;W &#140;&#247;           > F8 57 1B 8C F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002B66B33D740, 16 bytes long.
 Data: <&#216;W &#140;&#247;           > D8 57 1B 8C F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002B66B33D6F0, 16 bytes long.
 Data: <P  &#140;&#247;           > 50 04 1B 8C F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002B66B33DF10, 16 bytes long.
 Data: <0  &#140;&#247;           > 30 04 1B 8C F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002B66B33D830, 16 bytes long.
 Data: <&#224;  &#140;&#247;           > E0 02 1B 8C F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002B66B33E140, 16 bytes long.
 Data: <   &#140;&#247;           > 10 04 1B 8C F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002B66B33DB00, 16 bytes long.
 Data: <p  &#140;&#247;           > 70 04 1B 8C F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002B66B33DE70, 16 bytes long.
 Data: < &#192; &#140;&#247;           > 18 C0 19 8C F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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