Task 38584912

Name HIF2A_A27_A22_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND7025_0
Workunit 31548396
Created 18 Dec 2025, 7:04:56 UTC
Sent 18 Dec 2025, 7:05:01 UTC
Report deadline 23 Dec 2025, 7:05:01 UTC
Received 18 Dec 2025, 12:57:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 614961
Run time 5 hours 39 min 52 sec
CPU time 5 hours 27 min 29 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 13,075.06 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 461.97 MB
Peak swap size 6.48 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
08:08:04 (285124): wrapper (7.9.26016): starting
08:08:04 (285124): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A22_0.pdb
QB_A27_A22_0.xml
QB_A27_A22_equil.pdb
QB_A27_A22.inpcrd
QB_A27_A22_input.yaml
QB_A27_A22_mdlambda.pdb
QB_A27_A22_min.pdb
QB_A27_A22_npt.pdb
QB_A27_A22.pdb
QB_A27_A22.prmtop
QB_A27_A22_sys.xml
QB_A27_A22_therm.pdb
run.bat
run.sh
08:08:06 (285124): Library/usr/bin/tar.exe exited; CPU time 0.046875
08:08:06 (285124): 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\3\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\3\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
13:56:21 (285124): C:/Windows/system32/cmd.exe exited; CPU time 19649.906250
13:56:21 (285124): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 440785693 bytes.
Dumping objects ->
{3835567} normal block at 0x00000221832BCE30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835556} normal block at 0x00000221832BC960, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835545} normal block at 0x00000221832BCAB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835534} normal block at 0x00000221832BC8F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835523} normal block at 0x0000022183297950, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835492} normal block at 0x0000022184F57A10, 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) : {3835479} normal block at 0x000002218328F800, 8 bytes long.
 Data: <  k !   > 00 00 6B 83 21 02 00 00 
{3833961} normal block at 0x000002218328FBC0, 8 bytes long.
 Data: < X&#254;&#132;!   > 90 58 FE 84 21 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000022183282D40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000221832846C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000022183298C50, 16 bytes long.
 Data: <&#216;:) !           > D8 3A 29 83 21 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000221832982F0, 16 bytes long.
 Data: <&#176;:) !           > B0 3A 29 83 21 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000022183292A30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000022183298C00, 16 bytes long.
 Data: < :) !           > 88 3A 29 83 21 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022183298520, 16 bytes long.
 Data: <`:) !           > 60 3A 29 83 21 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022183298570, 16 bytes long.
 Data: <8:) !           > 38 3A 29 83 21 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000221832984D0, 16 bytes long.
 Data: < :) !           > 10 3A 29 83 21 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000221832978E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x00000221832987A0, 16 bytes long.
 Data: <  ( !           > 98 11 28 83 21 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022183292130, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x00000221832986B0, 16 bytes long.
 Data: <p ( !           > 70 11 28 83 21 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022183298CF0, 16 bytes long.
 Data: <H ( !           > 48 11 28 83 21 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022183298BB0, 16 bytes long.
 Data: <  ( !           > 20 11 28 83 21 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022183298B60, 16 bytes long.
 Data: <&#248; ( !           > F8 10 28 83 21 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022183297F80, 16 bytes long.
 Data: <&#208; ( !           > D0 10 28 83 21 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022183298AC0, 16 bytes long.
 Data: <&#168; ( !           > A8 10 28 83 21 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022183292070, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000022183297F30, 16 bytes long.
 Data: <  ( !           > 80 10 28 83 21 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022183281080, 320 bytes long.
 Data: <0 ) !   p ) !   > 30 7F 29 83 21 02 00 00 70 20 29 83 21 02 00 00 
{276} normal block at 0x0000022183298A70, 16 bytes long.
 Data: <&#240;9) !           > F0 39 29 83 21 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022183298CA0, 16 bytes long.
 Data: <&#200;9) !           > C8 39 29 83 21 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022183292A90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000022183298020, 16 bytes long.
 Data: <&#160;9) !           > A0 39 29 83 21 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000221832920D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000022183298E30, 16 bytes long.
 Data: <&#232;8) !           > E8 38 29 83 21 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022183298200, 16 bytes long.
 Data: <&#192;8) !           > C0 38 29 83 21 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022183298E80, 16 bytes long.
 Data: < 8) !           > 98 38 29 83 21 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022183298930, 16 bytes long.
 Data: <p8) !           > 70 38 29 83 21 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022183298B10, 16 bytes long.
 Data: <H8) !           > 48 38 29 83 21 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022183298430, 16 bytes long.
 Data: < 8) !           > 20 38 29 83 21 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000221832983E0, 16 bytes long.
 Data: < ~) !           > 20 7E 29 83 21 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022183297E20, 40 bytes long.
 Data: <&#224; ) !    z&#245;&#132;!   > E0 83 29 83 21 02 00 00 10 7A F5 84 21 02 00 00 
{262} normal block at 0x0000022183298390, 16 bytes long.
 Data: < 8) !           > 00 38 29 83 21 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000221832980C0, 16 bytes long.
 Data: <&#216;7) !           > D8 37 29 83 21 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022183292190, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000022183298160, 16 bytes long.
 Data: <&#176;7) !           > B0 37 29 83 21 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000221832937B0, 992 bytes long.
 Data: <` ) !    !) !   > 60 81 29 83 21 02 00 00 90 21 29 83 21 02 00 00 
{94} normal block at 0x0000022183292310, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000002218328FCB0, 16 bytes long.
 Data: <@}) !           > 40 7D 29 83 21 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000022183297D40, 40 bytes long.
 Data: <&#176;&#252;( !    #) !   > B0 FC 28 83 21 02 00 00 10 23 29 83 21 02 00 00 
{71} normal block at 0x0000022183290480, 16 bytes long.
 Data: < &#234;\&#181;&#246;           > 80 EA 5C B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002218328FA30, 16 bytes long.
 Data: <@&#233;\&#181;&#246;           > 40 E9 5C B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002218328F940, 16 bytes long.
 Data: <&#248;WY&#181;&#246;           > F8 57 59 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000221832904D0, 16 bytes long.
 Data: <&#216;WY&#181;&#246;           > D8 57 59 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002218328FC10, 16 bytes long.
 Data: <P Y&#181;&#246;           > 50 04 59 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002218328F850, 16 bytes long.
 Data: <0 Y&#181;&#246;           > 30 04 59 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002218328F710, 16 bytes long.
 Data: <&#224; Y&#181;&#246;           > E0 02 59 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002218328F760, 16 bytes long.
 Data: <  Y&#181;&#246;           > 10 04 59 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000221832901B0, 16 bytes long.
 Data: <p Y&#181;&#246;           > 70 04 59 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022183290110, 16 bytes long.
 Data: < &#192;W&#181;&#246;           > 18 C0 57 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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