Task 38581518

Name HIF2A_A34_A38_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND8065_0
Workunit 31546038
Created 12 Dec 2025, 10:50:57 UTC
Sent 12 Dec 2025, 10:55:28 UTC
Report deadline 17 Dec 2025, 10:55:28 UTC
Received 12 Dec 2025, 21:28:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 625186
Run time 5 hours 6 min 48 sec
CPU time 3 hours 56 min 45 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,470.80 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 457.77 MB
Peak swap size 3.43 GB
Peak disk usage 2.94 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:23:13 (10268): wrapper (7.9.26016): starting
18:23:13 (10268): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A38_0.pdb
QB_A34_A38_0.xml
QB_A34_A38_equil.pdb
QB_A34_A38.inpcrd
QB_A34_A38_input.yaml
QB_A34_A38_mdlambda.pdb
QB_A34_A38_min.pdb
QB_A34_A38_npt.pdb
QB_A34_A38.pdb
QB_A34_A38.prmtop
QB_A34_A38_sys.xml
QB_A34_A38_therm.pdb
run.bat
run.sh
18:23:15 (10268): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:23:15 (10268): 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
23:27:43 (10268): C:/Windows/system32/cmd.exe exited; CPU time 14205.625000
23:27:43 (10268): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 298632206 bytes.
Dumping objects ->
{3835439} normal block at 0x0000020E21341710, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835428} normal block at 0x0000020E213416A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835417} normal block at 0x0000020E21341860, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835406} normal block at 0x0000020E213417F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835395} normal block at 0x0000020E21341630, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835364} normal block at 0x0000020E22EBA880, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835353} normal block at 0x0000020E22EBC130, 85 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) : {3835349} normal block at 0x0000020E2133A490, 8 bytes long.
 Data: <  &#204;"    > 00 00 CC 22 0E 02 00 00 
{3834628} normal block at 0x0000020E22EBB7D0, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x0000020E2133ADA0, 8 bytes long.
 Data: <0&#190;2!    > 30 BE 32 21 0E 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000020E2132F100, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020E2132BAC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x0000020E21342750, 16 bytes long.
 Data: <(54!            > 28 35 34 21 0E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020E21342D90, 16 bytes long.
 Data: < 54!            > 00 35 34 21 0E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020E2133D930, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x0000020E21342D40, 16 bytes long.
 Data: <&#216;44!            > D8 34 34 21 0E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020E21342890, 16 bytes long.
 Data: <&#176;44!            > B0 34 34 21 0E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020E21342BB0, 16 bytes long.
 Data: < 44!            > 88 34 34 21 0E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020E21341EE0, 16 bytes long.
 Data: <`44!            > 60 34 34 21 0E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020E21341A90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x0000020E213424D0, 16 bytes long.
 Data: <&#232;&#217;2!            > E8 D9 32 21 0E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020E2133E2F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x0000020E21342250, 16 bytes long.
 Data: <&#192;&#217;2!            > C0 D9 32 21 0E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020E213429D0, 16 bytes long.
 Data: < &#217;2!            > 98 D9 32 21 0E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020E213421B0, 16 bytes long.
 Data: <p&#217;2!            > 70 D9 32 21 0E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020E21342430, 16 bytes long.
 Data: <H&#217;2!            > 48 D9 32 21 0E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020E21341FD0, 16 bytes long.
 Data: < &#217;2!            > 20 D9 32 21 0E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020E21341E40, 16 bytes long.
 Data: <&#248;&#216;2!            > F8 D8 32 21 0E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020E2133DED0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x0000020E213423E0, 16 bytes long.
 Data: <&#208;&#216;2!            > D0 D8 32 21 0E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020E2132D8D0, 320 bytes long.
 Data: <&#224;#4!    &#208;&#222;3!    > E0 23 34 21 0E 02 00 00 D0 DE 33 21 0E 02 00 00 
{270} normal block at 0x0000020E213422A0, 16 bytes long.
 Data: <@44!            > 40 34 34 21 0E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020E21342840, 16 bytes long.
 Data: < 44!            > 18 34 34 21 0E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020E2133E410, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x0000020E21342390, 16 bytes long.
 Data: <&#240;34!            > F0 33 34 21 0E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020E2133DAB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x0000020E21342A70, 16 bytes long.
 Data: <834!            > 38 33 34 21 0E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020E21342CF0, 16 bytes long.
 Data: < 34!            > 10 33 34 21 0E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020E21342C00, 16 bytes long.
 Data: <&#232;24!            > E8 32 34 21 0E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020E21342660, 16 bytes long.
 Data: <&#192;24!            > C0 32 34 21 0E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020E213425C0, 16 bytes long.
 Data: < 24!            > 98 32 34 21 0E 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020E21341F80, 16 bytes long.
 Data: <p24!            > 70 32 34 21 0E 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020E21342200, 16 bytes long.
 Data: <  4!            > 00 1B 34 21 0E 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000020E21341B00, 40 bytes long.
 Data: < "4!     &#168;&#235;"    > 00 22 34 21 0E 02 00 00 80 A8 EB 22 0E 02 00 00 
{256} normal block at 0x0000020E21342CA0, 16 bytes long.
 Data: <P24!            > 50 32 34 21 0E 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000020E213427F0, 16 bytes long.
 Data: <(24!            > 28 32 34 21 0E 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000020E2133D870, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x0000020E21342160, 16 bytes long.
 Data: < 24!            > 00 32 34 21 0E 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000020E21343200, 992 bytes long.
 Data: <`!4!    p&#216;3!    > 60 21 34 21 0E 02 00 00 70 D8 33 21 0E 02 00 00 
{88} normal block at 0x0000020E2133DC90, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x0000020E2133A8F0, 16 bytes long.
 Data: < &#202;2!            > 20 CA 32 21 0E 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000020E2132CA20, 40 bytes long.
 Data: <&#240;&#168;3!     &#220;3!    > F0 A8 33 21 0E 02 00 00 90 DC 33 21 0E 02 00 00 
{65} normal block at 0x0000020E2133A1C0, 16 bytes long.
 Data: < &#234; &#208;&#247;           > 80 EA 8D D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020E2133A120, 16 bytes long.
 Data: <@&#233; &#208;&#247;           > 40 E9 8D D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020E2133AC10, 16 bytes long.
 Data: <&#248;W&#138;&#208;&#247;           > F8 57 8A D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020E2133AB70, 16 bytes long.
 Data: <&#216;W&#138;&#208;&#247;           > D8 57 8A D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020E2133A0D0, 16 bytes long.
 Data: <P &#138;&#208;&#247;           > 50 04 8A D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000020E21339FE0, 16 bytes long.
 Data: <0 &#138;&#208;&#247;           > 30 04 8A D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000020E2133A940, 16 bytes long.
 Data: <&#224; &#138;&#208;&#247;           > E0 02 8A D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000020E2133A170, 16 bytes long.
 Data: <  &#138;&#208;&#247;           > 10 04 8A D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000020E2133AE40, 16 bytes long.
 Data: <p &#138;&#208;&#247;           > 70 04 8A D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000020E2133A670, 16 bytes long.
 Data: < &#192; &#208;&#247;           > 18 C0 88 D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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