Task 38599520

Name TYK2_A09_A05_r0_5-QUICO_ATM_GAFF2_NAGL_TYK2-2-5-RND0757_0
Workunit 31554426
Created 8 Apr 2026, 18:38:16 UTC
Sent 8 Apr 2026, 18:38:21 UTC
Report deadline 13 Apr 2026, 18:38:21 UTC
Received 9 Apr 2026, 9:35:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649650
Run time 7 hours 29 min 33 sec
CPU time 6 hours 44 min 16 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,154.93 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 658.72 MB
Peak swap size 12.93 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
20:43:55 (4996): wrapper (7.9.26016): starting
20:43:55 (4996): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A05_0.pdb
QB_A09_A05_0.xml
QB_A09_A05.inpcrd
QB_A09_A05_input.yaml
QB_A09_A05.pdb
QB_A09_A05.prmtop
QB_A09_A05_sys.xml
run.bat
run.sh
20:43:56 (4996): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:43:56 (4996): 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
04:12:48 (4996): C:/Windows/system32/cmd.exe exited; CPU time 24256.296875
04:12:48 (4996): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 332759453 bytes.
Dumping objects ->
{3835566} normal block at 0x000002661FD03E20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835555} normal block at 0x000002661FD03DB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835544} normal block at 0x000002661FD03C60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835533} normal block at 0x000002661FD03CD0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835522} normal block at 0x000002661FD03950, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835491} normal block at 0x0000026621B98030, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835480} normal block at 0x000002661FCEE000, 235 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) : {3835477} normal block at 0x000002661FCFDAD0, 8 bytes long.
 Data: <    f   > 00 00 1D 20 66 02 00 00 
{3834701} normal block at 0x000002661FCEDD70, 235 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 0x000002661FCFDA80, 8 bytes long.
 Data: <p&#234;&#221; f   > 70 EA DD 1F 66 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000002661FCF0EE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002661FCF2050, 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 0x000002661FD04CD0, 16 bytes long.
 Data: <&#232;[&#208; f           > E8 5B D0 1F 66 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002661FD04780, 16 bytes long.
 Data: <&#192;[&#208; f           > C0 5B D0 1F 66 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002661FD00F40, 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 0x000002661FD04730, 16 bytes long.
 Data: < [&#208; f           > 98 5B D0 1F 66 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002661FD052C0, 16 bytes long.
 Data: <p[&#208; f           > 70 5B D0 1F 66 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002661FD04C80, 16 bytes long.
 Data: <H[&#208; f           > 48 5B D0 1F 66 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002661FD04A50, 16 bytes long.
 Data: < [&#208; f           > 20 5B D0 1F 66 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002661FCEE230, 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 0x000002661FD045A0, 16 bytes long.
 Data: < &#240;&#206; f           > 08 F0 CE 1F 66 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002661FD00400, 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 0x000002661FD05130, 16 bytes long.
 Data: <&#224;&#239;&#206; f           > E0 EF CE 1F 66 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002661FD04B90, 16 bytes long.
 Data: <&#184;&#239;&#206; f           > B8 EF CE 1F 66 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002661FD04AA0, 16 bytes long.
 Data: < &#239;&#206; f           > 90 EF CE 1F 66 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002661FD05310, 16 bytes long.
 Data: <h&#239;&#206; f           > 68 EF CE 1F 66 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002661FD05400, 16 bytes long.
 Data: <@&#239;&#206; f           > 40 EF CE 1F 66 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002661FD04910, 16 bytes long.
 Data: < &#239;&#206; f           > 18 EF CE 1F 66 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002661FD004C0, 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 0x000002661FD04500, 16 bytes long.
 Data: <&#240;&#238;&#206; f           > F0 EE CE 1F 66 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002661FCEEEF0, 320 bytes long.
 Data: < E&#208; f   &#192; &#208; f   > 00 45 D0 1F 66 02 00 00 C0 04 D0 1F 66 02 00 00 
{272} normal block at 0x000002661FD05040, 16 bytes long.
 Data: < [&#208; f           > 00 5B D0 1F 66 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002661FD046E0, 16 bytes long.
 Data: <&#216;Z&#208; f           > D8 5A D0 1F 66 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002661FD00FA0, 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 0x000002661FD04C30, 16 bytes long.
 Data: <&#176;Z&#208; f           > B0 5A D0 1F 66 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002661FD00460, 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 0x000002661FD05180, 16 bytes long.
 Data: <&#248;Y&#208; f           > F8 59 D0 1F 66 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002661FD048C0, 16 bytes long.
 Data: <&#208;Y&#208; f           > D0 59 D0 1F 66 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002661FD05270, 16 bytes long.
 Data: <&#168;Y&#208; f           > A8 59 D0 1F 66 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002661FD051D0, 16 bytes long.
 Data: < Y&#208; f           > 80 59 D0 1F 66 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002661FD053B0, 16 bytes long.
 Data: <XY&#208; f           > 58 59 D0 1F 66 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002661FD04FA0, 16 bytes long.
 Data: <0Y&#208; f           > 30 59 D0 1F 66 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002661FD04F50, 16 bytes long.
 Data: <&#160;&#226;&#206; f           > A0 E2 CE 1F 66 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002661FCEE2A0, 40 bytes long.
 Data: <PO&#208; f   0 &#185;!f   > 50 4F D0 1F 66 02 00 00 30 80 B9 21 66 02 00 00 
{258} normal block at 0x000002661FD04E10, 16 bytes long.
 Data: < Y&#208; f           > 10 59 D0 1F 66 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002661FD04820, 16 bytes long.
 Data: <&#232;X&#208; f           > E8 58 D0 1F 66 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002661FD01060, 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 0x000002661FD04A00, 16 bytes long.
 Data: <&#192;X&#208; f           > C0 58 D0 1F 66 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002661FD058C0, 992 bytes long.
 Data: < J&#208; f   ` &#208; f   > 00 4A D0 1F 66 02 00 00 60 10 D0 1F 66 02 00 00 
{90} normal block at 0x000002661FD00AC0, 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 0x000002661FCFDA30, 16 bytes long.
 Data: <&#160;&#235;&#206; f           > A0 EB CE 1F 66 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000002661FCEEBA0, 40 bytes long.
 Data: <0&#218;&#207; f   &#192; &#208; f   > 30 DA CF 1F 66 02 00 00 C0 0A D0 1F 66 02 00 00 
{67} normal block at 0x000002661FCFD1C0, 16 bytes long.
 Data: < &#234; &#241;&#247;           > 80 EA 10 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002661FCFDB70, 16 bytes long.
 Data: <@&#233; &#241;&#247;           > 40 E9 10 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002661FCFCEF0, 16 bytes long.
 Data: <&#248;W &#241;&#247;           > F8 57 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002661FCFD8F0, 16 bytes long.
 Data: <&#216;W &#241;&#247;           > D8 57 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002661FCFD080, 16 bytes long.
 Data: <P  &#241;&#247;           > 50 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002661FCFD6C0, 16 bytes long.
 Data: <0  &#241;&#247;           > 30 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002661FCFD120, 16 bytes long.
 Data: <&#224;  &#241;&#247;           > E0 02 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002661FCFCE50, 16 bytes long.
 Data: <   &#241;&#247;           > 10 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002661FCFD940, 16 bytes long.
 Data: <p  &#241;&#247;           > 70 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002661FCFCE00, 16 bytes long.
 Data: < &#192; &#241;&#247;           > 18 C0 0B F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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