Task 38596453

Name TYK2_A11_A08_r0_1-QUICO_ATM_GAFF2_NAGL_TYK2-1-5-RND7024_0
Workunit 31552409
Created 8 Apr 2026, 1:38:45 UTC
Sent 8 Apr 2026, 1:38:47 UTC
Report deadline 13 Apr 2026, 1:38:47 UTC
Received 8 Apr 2026, 15:05:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638290
Run time 3 hours 33 min 28 sec
CPU time 3 hours 22 min 42 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 52,232.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 718.77 MB
Peak swap size 13.05 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
07:31:48 (43940): wrapper (7.9.26016): starting
07:31:48 (43940): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A08_0.pdb
QB_A11_A08_0.xml
QB_A11_A08.inpcrd
QB_A11_A08_input.yaml
QB_A11_A08.pdb
QB_A11_A08.prmtop
QB_A11_A08_sys.xml
run.bat
run.sh
07:31:49 (43940): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:31:49 (43940): 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\32\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\32\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
11:04:23 (43940): C:/Windows/system32/cmd.exe exited; CPU time 12162.437500
11:04:23 (43940): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 278972151 bytes.
Dumping objects ->
{3835271} normal block at 0x0000020B1E35D7A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835260} normal block at 0x0000020B1C674760, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835249} normal block at 0x0000020B1C674D10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835238} normal block at 0x0000020B1C6746F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835227} normal block at 0x0000020B1C674680, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835196} normal block at 0x0000020B1E3A9480, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835185} normal block at 0x0000020B1C6D9D60, 140 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) : {3835181} normal block at 0x0000020B1C66D110, 8 bytes long.
 Data: <  &#166;     > 00 00 A6 1C 0B 02 00 00 
{3834563} normal block at 0x0000020B1C6DA240, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x0000020B1C66D430, 8 bytes long.
 Data: < 9@     > 80 39 40 1E 0B 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000020B1C660CB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020B1C661A10, 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 0x0000020B1C676000, 16 bytes long.
 Data: <xeg             > 78 65 67 1C 0B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020B1C675F60, 16 bytes long.
 Data: <Peg             > 50 65 67 1C 0B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020B1C6709A0, 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 0x0000020B1C675A60, 16 bytes long.
 Data: <(eg             > 28 65 67 1C 0B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020B1C675E70, 16 bytes long.
 Data: < eg             > 00 65 67 1C 0B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020B1C675E20, 16 bytes long.
 Data: <&#216;dg             > D8 64 67 1C 0B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020B1C6755B0, 16 bytes long.
 Data: <&#176;dg             > B0 64 67 1C 0B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020B1C674AE0, 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 0x0000020B1C6752E0, 16 bytes long.
 Data: <  f             > 98 16 66 1C 0B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020B1C671120, 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 0x0000020B1C6753D0, 16 bytes long.
 Data: <p f             > 70 16 66 1C 0B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020B1C675FB0, 16 bytes long.
 Data: <H f             > 48 16 66 1C 0B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020B1C675D80, 16 bytes long.
 Data: <  f             > 20 16 66 1C 0B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020B1C675290, 16 bytes long.
 Data: <&#248; f             > F8 15 66 1C 0B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020B1C675F10, 16 bytes long.
 Data: <&#208; f             > D0 15 66 1C 0B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020B1C675920, 16 bytes long.
 Data: <&#168; f             > A8 15 66 1C 0B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020B1C6714E0, 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 0x0000020B1C675DD0, 16 bytes long.
 Data: <  f             > 80 15 66 1C 0B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020B1C661580, 320 bytes long.
 Data: <&#208;]g     &#224; g     > D0 5D 67 1C 0B 02 00 00 E0 14 67 1C 0B 02 00 00 
{274} normal block at 0x0000020B1C675BA0, 16 bytes long.
 Data: < dg             > 90 64 67 1C 0B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020B1C675CE0, 16 bytes long.
 Data: <hdg             > 68 64 67 1C 0B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020B1C671600, 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 0x0000020B1C675A10, 16 bytes long.
 Data: <@dg             > 40 64 67 1C 0B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020B1C671240, 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 0x0000020B1C675420, 16 bytes long.
 Data: < cg             > 88 63 67 1C 0B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020B1C675380, 16 bytes long.
 Data: <`cg             > 60 63 67 1C 0B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020B1C675B50, 16 bytes long.
 Data: <8cg             > 38 63 67 1C 0B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020B1C675EC0, 16 bytes long.
 Data: < cg             > 10 63 67 1C 0B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020B1C675330, 16 bytes long.
 Data: <&#232;bg             > E8 62 67 1C 0B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020B1C675830, 16 bytes long.
 Data: <&#192;bg             > C0 62 67 1C 0B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020B1C6761E0, 16 bytes long.
 Data: < Ig             > 90 49 67 1C 0B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020B1C674990, 40 bytes long.
 Data: <&#224;ag      &#148;:     > E0 61 67 1C 0B 02 00 00 80 94 3A 1E 0B 02 00 00 
{260} normal block at 0x0000020B1C675970, 16 bytes long.
 Data: <&#160;bg             > A0 62 67 1C 0B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020B1C676190, 16 bytes long.
 Data: <xbg             > 78 62 67 1C 0B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020B1C671360, 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 0x0000020B1C675C90, 16 bytes long.
 Data: <Pbg             > 50 62 67 1C 0B 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000020B1C676250, 992 bytes long.
 Data: < \g     ` g     > 90 5C 67 1C 0B 02 00 00 60 13 67 1C 0B 02 00 00 
{92} normal block at 0x0000020B1C6707C0, 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 0x0000020B1C66D840, 16 bytes long.
 Data: <  g             > 90 06 67 1C 0B 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000020B1C670690, 40 bytes long.
 Data: <@&#216;f     &#192; g     > 40 D8 66 1C 0B 02 00 00 C0 07 67 1C 0B 02 00 00 
{69} normal block at 0x0000020B1C66D020, 16 bytes long.
 Data: < &#234;B>&#246;           > 80 EA 42 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020B1C66CFD0, 16 bytes long.
 Data: <@&#233;B>&#246;           > 40 E9 42 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020B1C66D610, 16 bytes long.
 Data: <&#248;W?>&#246;           > F8 57 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020B1C66D250, 16 bytes long.
 Data: <&#216;W?>&#246;           > D8 57 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020B1C66D930, 16 bytes long.
 Data: <P ?>&#246;           > 50 04 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020B1C66DCA0, 16 bytes long.
 Data: <0 ?>&#246;           > 30 04 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020B1C66D8E0, 16 bytes long.
 Data: <&#224; ?>&#246;           > E0 02 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020B1C66CF80, 16 bytes long.
 Data: <  ?>&#246;           > 10 04 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020B1C66DE80, 16 bytes long.
 Data: <p ?>&#246;           > 70 04 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000020B1C66DA20, 16 bytes long.
 Data: < &#192;=>&#246;           > 18 C0 3D 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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