Task 38583576

Name HIF2A_A32_A06_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND0510_0
Workunit 31547674
Created 14 Dec 2025, 9:27:06 UTC
Sent 14 Dec 2025, 9:27:11 UTC
Report deadline 19 Dec 2025, 9:27:11 UTC
Received 14 Dec 2025, 11:22:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 637469
Run time 1 hours 54 min 52 sec
CPU time 1 hours 56 min
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,520.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 479.84 MB
Peak swap size 9.67 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
10:28:20 (26984): wrapper (7.9.26016): starting
10:28:20 (26984): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A06_0.pdb
QB_A32_A06_0.xml
QB_A32_A06_equil.pdb
QB_A32_A06.inpcrd
QB_A32_A06_input.yaml
QB_A32_A06_mdlambda.pdb
QB_A32_A06_min.pdb
QB_A32_A06_npt.pdb
QB_A32_A06.pdb
QB_A32_A06.prmtop
QB_A32_A06_sys.xml
QB_A32_A06_therm.pdb
run.bat
run.sh
10:28:21 (26984): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:28:21 (26984): 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 'X:\BOINC_Data\02_9002\slots\2\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 'X:\BOINC_Data\02_9002\slots\2\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
12:21:05 (26984): C:/Windows/system32/cmd.exe exited; CPU time 6960.218750
12:21:05 (26984): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 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: 146443121 bytes.
Dumping objects ->
{3835638} normal block at 0x0000025FD825CEB0, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835627} normal block at 0x0000025FD825CCF0, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835616} normal block at 0x0000025FD65C5030, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835605} normal block at 0x0000025FD65C4FC0, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835594} normal block at 0x0000025FD65C4F50, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3835563} normal block at 0x0000025FD82A7A70, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835552} normal block at 0x0000025FD82B9750, 195 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) : {3835549} normal block at 0x0000025FD65BDD00, 8 bytes long.
 Data: <  U&#214;_   > 00 00 55 D6 5F 02 00 00 
{3834728} normal block at 0x0000025FD82B9150, 195 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x0000025FD65BD9E0, 8 bytes long.
 Data: <&#208;?0&#216;_   > D0 3F 30 D8 5F 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000025FD65B20C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000025FD65AF620, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000025FD65C63B0, 16 bytes long.
 Data: <xi\&#214;_           > 78 69 5C D6 5F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025FD65C5AF0, 16 bytes long.
 Data: <Pi\&#214;_           > 50 69 5C D6 5F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025FD65C1A00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000025FD65C5A50, 16 bytes long.
 Data: <(i\&#214;_           > 28 69 5C D6 5F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025FD65C57D0, 16 bytes long.
 Data: < i\&#214;_           > 00 69 5C D6 5F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025FD65C5F50, 16 bytes long.
 Data: <&#216;h\&#214;_           > D8 68 5C D6 5F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025FD65C5E10, 16 bytes long.
 Data: <&#176;h\&#214;_           > B0 68 5C D6 5F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025FD65C5110, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000025FD65C5A00, 16 bytes long.
 Data: <X [&#214;_           > 58 02 5B D6 5F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025FD65C0C20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000025FD65C5C80, 16 bytes long.
 Data: <0 [&#214;_           > 30 02 5B D6 5F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025FD65C5780, 16 bytes long.
 Data: <  [&#214;_           > 08 02 5B D6 5F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025FD65C56E0, 16 bytes long.
 Data: <&#224; [&#214;_           > E0 01 5B D6 5F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025FD65C5F00, 16 bytes long.
 Data: <&#184; [&#214;_           > B8 01 5B D6 5F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025FD65C5AA0, 16 bytes long.
 Data: <  [&#214;_           > 90 01 5B D6 5F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025FD65C5820, 16 bytes long.
 Data: <h [&#214;_           > 68 01 5B D6 5F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025FD65C1040, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000025FD65C58C0, 16 bytes long.
 Data: <@ [&#214;_           > 40 01 5B D6 5F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025FD65B0140, 320 bytes long.
 Data: <&#192;X\&#214;_   @ \&#214;_   > C0 58 5C D6 5F 02 00 00 40 10 5C D6 5F 02 00 00 
{272} normal block at 0x0000025FD65C59B0, 16 bytes long.
 Data: < h\&#214;_           > 90 68 5C D6 5F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025FD65C5EB0, 16 bytes long.
 Data: <hh\&#214;_           > 68 68 5C D6 5F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025FD65C1520, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000025FD65C5730, 16 bytes long.
 Data: <@h\&#214;_           > 40 68 5C D6 5F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025FD65C1700, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000025FD65C5C30, 16 bytes long.
 Data: < g\&#214;_           > 88 67 5C D6 5F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025FD65C6360, 16 bytes long.
 Data: <`g\&#214;_           > 60 67 5C D6 5F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025FD65C6450, 16 bytes long.
 Data: <8g\&#214;_           > 38 67 5C D6 5F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025FD65C6180, 16 bytes long.
 Data: < g\&#214;_           > 10 67 5C D6 5F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025FD65C61D0, 16 bytes long.
 Data: <&#232;f\&#214;_           > E8 66 5C D6 5F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025FD65C5B90, 16 bytes long.
 Data: <&#192;f\&#214;_           > C0 66 5C D6 5F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000025FD65C5690, 16 bytes long.
 Data: < N\&#214;_           > 00 4E 5C D6 5F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000025FD65C4E00, 40 bytes long.
 Data: < V\&#214;_   pz*&#216;_   > 90 56 5C D6 5F 02 00 00 70 7A 2A D8 5F 02 00 00 
{258} normal block at 0x0000025FD65C5870, 16 bytes long.
 Data: <&#160;f\&#214;_           > A0 66 5C D6 5F 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000025FD65C5960, 16 bytes long.
 Data: <xf\&#214;_           > 78 66 5C D6 5F 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000025FD65C14C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000025FD65C6540, 16 bytes long.
 Data: <Pf\&#214;_           > 50 66 5C D6 5F 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000025FD65C6650, 992 bytes long.
 Data: <@e\&#214;_   &#192; \&#214;_   > 40 65 5C D6 5F 02 00 00 C0 14 5C D6 5F 02 00 00 
{90} normal block at 0x0000025FD65C10A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000025FD65BD210, 16 bytes long.
 Data: < &#194;Z&#214;_           > 20 C2 5A D6 5F 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000025FD65AC220, 40 bytes long.
 Data: < &#210;[&#214;_   &#160; \&#214;_   > 10 D2 5B D6 5F 02 00 00 A0 10 5C D6 5F 02 00 00 
{67} normal block at 0x0000025FD65BDA80, 16 bytes long.
 Data: < &#234;t&#170;&#246;           > 80 EA 74 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000025FD65BD6C0, 16 bytes long.
 Data: <@&#233;t&#170;&#246;           > 40 E9 74 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000025FD65BD670, 16 bytes long.
 Data: <&#248;Wq&#170;&#246;           > F8 57 71 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025FD65BDDF0, 16 bytes long.
 Data: <&#216;Wq&#170;&#246;           > D8 57 71 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025FD65BD940, 16 bytes long.
 Data: <P q&#170;&#246;           > 50 04 71 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025FD65BD530, 16 bytes long.
 Data: <0 q&#170;&#246;           > 30 04 71 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000025FD65BDDA0, 16 bytes long.
 Data: <&#224; q&#170;&#246;           > E0 02 71 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000025FD65BD580, 16 bytes long.
 Data: <  q&#170;&#246;           > 10 04 71 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000025FD65BDCB0, 16 bytes long.
 Data: <p q&#170;&#246;           > 70 04 71 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000025FD65BDC60, 16 bytes long.
 Data: < &#192;o&#170;&#246;           > 18 C0 6F AA F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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