Task 38605866

Name TYK2_A04_A02_r0_5-QUICO_ATM_GAFF2_NAGL_TYK2-4-5-RND9543_0
Workunit 31559683
Created 14 Apr 2026, 5:43:31 UTC
Sent 14 Apr 2026, 5:43:33 UTC
Report deadline 19 Apr 2026, 5:43:33 UTC
Received 14 Apr 2026, 11:15:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609926
Run time 5 hours 31 min 49 sec
CPU time 5 hours 39 min 12 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 50,496.01 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 628.92 MB
Peak swap size 6.94 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:44:52 (52824): wrapper (7.9.26016): starting
07:44:52 (52824): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A02_0.pdb
QB_A04_A02_0.xml
QB_A04_A02.inpcrd
QB_A04_A02_input.yaml
QB_A04_A02.pdb
QB_A04_A02.prmtop
QB_A04_A02_sys.xml
run.bat
run.sh
07:44:53 (52824): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:44:53 (52824): 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\6\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\6\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
13:14:41 (52824): C:/Windows/system32/cmd.exe exited; CPU time 20352.515625
13:14:41 (52824): called boinc_finish(0)
0 bytes in 0 Free Blocks.
766 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: 442766845 bytes.
Dumping objects ->
{3835266} normal block at 0x000002C1C1222400, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835255} normal block at 0x000002C1C1221FA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835244} normal block at 0x000002C1C12220F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835233} normal block at 0x000002C1C1222080, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835222} normal block at 0x000002C1C12226A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835191} normal block at 0x000002C1C2F1E350, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x000002C1C11EE5C0, 255 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) : {3835177} normal block at 0x000002C1C11FEE60, 8 bytes long.
 Data: <   &#193;&#193;   > 00 00 7F C1 C1 02 00 00 
{3834571} normal block at 0x000002C1C11EDBC0, 255 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000002C1C11FEE10, 8 bytes long.
 Data: < &#235;&#226;&#194;&#193;   > 00 EB E2 C2 C1 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002C1C11EE480, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002C1C11E8EC0, 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 0x000002C1C11FE730, 16 bytes long.
 Data: <H&#247; &#193;&#193;           > 48 F7 1F C1 C1 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002C1C11FE7D0, 16 bytes long.
 Data: < &#247; &#193;&#193;           > 20 F7 1F C1 C1 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002C1C11F98A0, 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 0x000002C1C11FEAF0, 16 bytes long.
 Data: <&#248;&#246; &#193;&#193;           > F8 F6 1F C1 C1 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002C1C11FE6E0, 16 bytes long.
 Data: <&#208;&#246; &#193;&#193;           > D0 F6 1F C1 C1 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002C1C11FE690, 16 bytes long.
 Data: <&#168;&#246; &#193;&#193;           > A8 F6 1F C1 C1 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002C1C11FED70, 16 bytes long.
 Data: < &#246; &#193;&#193;           > 80 F6 1F C1 C1 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002C1C11FA890, 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 0x000002C1C11FED20, 16 bytes long.
 Data: <&#216;&#167; &#193;&#193;           > D8 A7 1E C1 C1 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002C1C11F9240, 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 0x000002C1C11FE5F0, 16 bytes long.
 Data: <&#176;&#167; &#193;&#193;           > B0 A7 1E C1 C1 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002C1C11FE5A0, 16 bytes long.
 Data: < &#167; &#193;&#193;           > 88 A7 1E C1 C1 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002C1C11FE9B0, 16 bytes long.
 Data: <`&#167; &#193;&#193;           > 60 A7 1E C1 C1 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002C1C11FF1D0, 16 bytes long.
 Data: <8&#167; &#193;&#193;           > 38 A7 1E C1 C1 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002C1C11FEA50, 16 bytes long.
 Data: < &#167; &#193;&#193;           > 10 A7 1E C1 C1 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002C1C11FECD0, 16 bytes long.
 Data: <&#232;&#166; &#193;&#193;           > E8 A6 1E C1 C1 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002C1C11F8EE0, 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 0x000002C1C11FF130, 16 bytes long.
 Data: <&#192;&#166; &#193;&#193;           > C0 A6 1E C1 C1 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002C1C11EA6C0, 320 bytes long.
 Data: <0&#241; &#193;&#193;   &#224;&#142; &#193;&#193;   > 30 F1 1F C1 C1 02 00 00 E0 8E 1F C1 C1 02 00 00 
{276} normal block at 0x000002C1C11FE640, 16 bytes long.
 Data: <`&#246; &#193;&#193;           > 60 F6 1F C1 C1 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002C1C11FE960, 16 bytes long.
 Data: <8&#246; &#193;&#193;           > 38 F6 1F C1 C1 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002C1C11F9840, 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 0x000002C1C11FF090, 16 bytes long.
 Data: < &#246; &#193;&#193;           > 10 F6 1F C1 C1 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002C1C11F9060, 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 0x000002C1C11FEFA0, 16 bytes long.
 Data: <X&#245; &#193;&#193;           > 58 F5 1F C1 C1 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002C1C11FE4B0, 16 bytes long.
 Data: <0&#245; &#193;&#193;           > 30 F5 1F C1 C1 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002C1C11FF360, 16 bytes long.
 Data: < &#245; &#193;&#193;           > 08 F5 1F C1 C1 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002C1C11FF270, 16 bytes long.
 Data: <&#224;&#244; &#193;&#193;           > E0 F4 1F C1 C1 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002C1C11FF3B0, 16 bytes long.
 Data: <&#184;&#244; &#193;&#193;           > B8 F4 1F C1 C1 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002C1C11FEA00, 16 bytes long.
 Data: < &#244; &#193;&#193;           > 90 F4 1F C1 C1 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002C1C11FF0E0, 16 bytes long.
 Data: <0&#171; &#193;&#193;           > 30 AB 1F C1 C1 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002C1C11FAB30, 40 bytes long.
 Data: <&#224;&#240; &#193;&#193;   P&#227;&#241;&#194;&#193;   > E0 F0 1F C1 C1 02 00 00 50 E3 F1 C2 C1 02 00 00 
{262} normal block at 0x000002C1C11FF220, 16 bytes long.
 Data: <p&#244; &#193;&#193;           > 70 F4 1F C1 C1 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002C1C11FEF50, 16 bytes long.
 Data: <H&#244; &#193;&#193;           > 48 F4 1F C1 C1 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002C1C11F8D00, 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 0x000002C1C11FF2C0, 16 bytes long.
 Data: < &#244; &#193;&#193;           > 20 F4 1F C1 C1 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002C1C11FF420, 992 bytes long.
 Data: <&#192;&#242; &#193;&#193;      &#193;&#193;   > C0 F2 1F C1 C1 02 00 00 00 8D 1F C1 C1 02 00 00 
{94} normal block at 0x000002C1C11F9720, 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 0x000002C1C11EC410, 16 bytes long.
 Data: <&#160;&#171; &#193;&#193;           > A0 AB 1F C1 C1 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002C1C11FABA0, 40 bytes long.
 Data: < &#196; &#193;&#193;    &#151; &#193;&#193;   > 10 C4 1E C1 C1 02 00 00 20 97 1F C1 C1 02 00 00 
{71} normal block at 0x000002C1C11EB9C0, 16 bytes long.
 Data: < &#234;&#240;&#239;&#247;           > 80 EA F0 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002C1C11EC000, 16 bytes long.
 Data: <@&#233;&#240;&#239;&#247;           > 40 E9 F0 EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002C1C11EB970, 16 bytes long.
 Data: <&#248;W&#237;&#239;&#247;           > F8 57 ED EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002C1C11EB8D0, 16 bytes long.
 Data: <&#216;W&#237;&#239;&#247;           > D8 57 ED EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002C1C11EBDD0, 16 bytes long.
 Data: <P &#237;&#239;&#247;           > 50 04 ED EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002C1C11EC3C0, 16 bytes long.
 Data: <0 &#237;&#239;&#247;           > 30 04 ED EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002C1C11EB650, 16 bytes long.
 Data: <&#224; &#237;&#239;&#247;           > E0 02 ED EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002C1C11EBFB0, 16 bytes long.
 Data: <  &#237;&#239;&#247;           > 10 04 ED EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002C1C11EC230, 16 bytes long.
 Data: <p &#237;&#239;&#247;           > 70 04 ED EF F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002C1C11EC280, 16 bytes long.
 Data: < &#192;&#235;&#239;&#247;           > 18 C0 EB EF F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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