Task 38582272

Name HIF2A_A24_A11_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND7060_0
Workunit 31546606
Created 13 Dec 2025, 0:38:13 UTC
Sent 13 Dec 2025, 0:38:16 UTC
Report deadline 18 Dec 2025, 0:38:16 UTC
Received 13 Dec 2025, 3:23:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642459
Run time 2 hours 44 min 46 sec
CPU time 2 hours 56 min 22 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 109,327.48 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 562.08 MB
Peak swap size 25.02 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
07:40:21 (18180): wrapper (7.9.26016): starting
07:40:21 (18180): 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
07:40:22 (18180): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:40:22 (18180): 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\1\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\1\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
10:21:11 (18180): C:/Windows/system32/cmd.exe exited; CPU time 10582.953125
10:21:11 (18180): 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: 139670877 bytes.
Dumping objects ->
{3835316} normal block at 0x00000247315631D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835305} normal block at 0x0000024731563010, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835294} normal block at 0x0000024731563080, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835283} normal block at 0x00000247315635C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835272} normal block at 0x0000024731563C50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835241} normal block at 0x000002473148E090, 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) : {3835228} normal block at 0x000002472F6C4480, 8 bytes long.
 Data: <  i/G   > 00 00 69 2F 47 02 00 00 
{3833957} normal block at 0x000002472F6C42F0, 8 bytes long.
 Data: < &#235;y/G   > 80 EB 79 2F 47 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002472F6C48D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002472F6AAC60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000002472F6B9A20, 16 bytes long.
 Data: <8\l/G           > 38 5C 6C 2F 47 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002472F6B9980, 16 bytes long.
 Data: < \l/G           > 10 5C 6C 2F 47 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002472F6BDAE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000002472F6B9480, 16 bytes long.
 Data: <&#232;[l/G           > E8 5B 6C 2F 47 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002472F6B9390, 16 bytes long.
 Data: <&#192;[l/G           > C0 5B 6C 2F 47 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002472F6B9340, 16 bytes long.
 Data: < [l/G           > 98 5B 6C 2F 47 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002472F6B9200, 16 bytes long.
 Data: <p[l/G           > 70 5B 6C 2F 47 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002472F6BFB20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000002472F6B8EE0, 16 bytes long.
 Data: <h&#235;j/G           > 68 EB 6A 2F 47 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002472F6BE080, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000002472F6B9930, 16 bytes long.
 Data: <@&#235;j/G           > 40 EB 6A 2F 47 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002472F6B94D0, 16 bytes long.
 Data: < &#235;j/G           > 18 EB 6A 2F 47 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002472F6B9750, 16 bytes long.
 Data: <&#240;&#234;j/G           > F0 EA 6A 2F 47 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002472F6B92A0, 16 bytes long.
 Data: <&#200;&#234;j/G           > C8 EA 6A 2F 47 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002472F6C4250, 16 bytes long.
 Data: <&#160;&#234;j/G           > A0 EA 6A 2F 47 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002472F6C4200, 16 bytes long.
 Data: <x&#234;j/G           > 78 EA 6A 2F 47 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002472F6BE4A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000002472F6C41B0, 16 bytes long.
 Data: <P&#234;j/G           > 50 EA 6A 2F 47 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002472F6AEA50, 320 bytes long.
 Data: <&#176;Al/G   &#160;&#228;k/G   > B0 41 6C 2F 47 02 00 00 A0 E4 6B 2F 47 02 00 00 
{274} normal block at 0x000002472F6C4160, 16 bytes long.
 Data: <P[l/G           > 50 5B 6C 2F 47 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002472F6C4840, 16 bytes long.
 Data: <([l/G           > 28 5B 6C 2F 47 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002472F6BE380, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000002472F6C4700, 16 bytes long.
 Data: < [l/G           > 00 5B 6C 2F 47 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002472F6BDF00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000002472F6C4610, 16 bytes long.
 Data: <HZl/G           > 48 5A 6C 2F 47 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002472F6C4520, 16 bytes long.
 Data: < Zl/G           > 20 5A 6C 2F 47 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002472F6C46B0, 16 bytes long.
 Data: <&#248;Yl/G           > F8 59 6C 2F 47 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002472F6C44D0, 16 bytes long.
 Data: <&#208;Yl/G           > D0 59 6C 2F 47 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002472F6C4430, 16 bytes long.
 Data: <&#168;Yl/G           > A8 59 6C 2F 47 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002472F6C45C0, 16 bytes long.
 Data: < Yl/G           > 80 59 6C 2F 47 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002472F6C4390, 16 bytes long.
 Data: <&#192;&#246;k/G           > C0 F6 6B 2F 47 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002472F6BF6C0, 40 bytes long.
 Data: < Cl/G    &#224;H1G   > 90 43 6C 2F 47 02 00 00 90 E0 48 31 47 02 00 00 
{260} normal block at 0x000002472F6C47F0, 16 bytes long.
 Data: <`Yl/G           > 60 59 6C 2F 47 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002472F6C4110, 16 bytes long.
 Data: <8Yl/G           > 38 59 6C 2F 47 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002472F6BDB40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000002472F6C4750, 16 bytes long.
 Data: < Yl/G           > 10 59 6C 2F 47 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002472F6C5910, 992 bytes long.
 Data: <PGl/G   @&#219;k/G   > 50 47 6C 2F 47 02 00 00 40 DB 6B 2F 47 02 00 00 
{92} normal block at 0x000002472F6BDD80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000002472F6B90C0, 16 bytes long.
 Data: <&#176;&#250;k/G           > B0 FA 6B 2F 47 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002472F6BFAB0, 40 bytes long.
 Data: <&#192; k/G    &#221;k/G   > C0 90 6B 2F 47 02 00 00 80 DD 6B 2F 47 02 00 00 
{69} normal block at 0x000002472F6B9AC0, 16 bytes long.
 Data: < &#234;] &#246;           > 80 EA 5D 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002472F6B9660, 16 bytes long.
 Data: <@&#233;] &#246;           > 40 E9 5D 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002472F6B93E0, 16 bytes long.
 Data: <&#248;WZ &#246;           > F8 57 5A 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002472F6B98E0, 16 bytes long.
 Data: <&#216;WZ &#246;           > D8 57 5A 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002472F6B91B0, 16 bytes long.
 Data: <P Z &#246;           > 50 04 5A 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002472F6B8C60, 16 bytes long.
 Data: <0 Z &#246;           > 30 04 5A 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002472F6B9570, 16 bytes long.
 Data: <&#224; Z &#246;           > E0 02 5A 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002472F6B8C10, 16 bytes long.
 Data: <  Z &#246;           > 10 04 5A 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002472F6B9520, 16 bytes long.
 Data: <p Z &#246;           > 70 04 5A 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002472F6B9840, 16 bytes long.
 Data: < &#192;X &#246;           > 18 C0 58 90 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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