Task 38610336

Name CDK2_A02_A15_r0_3-QUICO_ATM_GAFF2_NAGL_CDK2-1-6-RND5997_0
Workunit 31563256
Created 15 Apr 2026, 8:56:29 UTC
Sent 15 Apr 2026, 8:56:37 UTC
Report deadline 20 Apr 2026, 8:56:37 UTC
Received 15 Apr 2026, 15:08:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 603186
Run time 5 hours 16 min 36 sec
CPU time 5 hours 16 min 36 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 24,125.55 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 823.54 MB
Peak swap size 10.06 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:56:03 (13728): wrapper (7.9.26016): starting
11:56:03 (13728): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A15_0.pdb
QB_A02_A15_0.xml
QB_A02_A15.inpcrd
QB_A02_A15_input.yaml
QB_A02_A15.pdb
QB_A02_A15.prmtop
QB_A02_A15_sys.xml
run.bat
run.sh
11:56:04 (13728): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:56:04 (13728): 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
17:07:46 (13728): C:/Windows/system32/cmd.exe exited; CPU time 18996.140625
17:07:46 (13728): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 230658749 bytes.
Dumping objects ->
{3835246} normal block at 0x00000208679F6090, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x00000208679F5ED0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x00000208679F6020, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835213} normal block at 0x00000208679F5FB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835202} normal block at 0x00000208679F5D80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835171} normal block at 0x0000020869744C80, 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) : {3835158} normal block at 0x00000208679EDBB0, 8 bytes long.
 Data: <  &#134;i    > 00 00 86 69 08 02 00 00 
{3833963} normal block at 0x00000208679ED3E0, 8 bytes long.
 Data: < &#214; g    > 90 D6 9D 67 08 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000208679E0BC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000208679E1E40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x00000208679F5120, 16 bytes long.
 Data: <&#200;e&#159;g            > C8 65 9F 67 08 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000208679F50D0, 16 bytes long.
 Data: <&#160;e&#159;g            > A0 65 9F 67 08 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000208679F0970, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x00000208679F4810, 16 bytes long.
 Data: <xe&#159;g            > 78 65 9F 67 08 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000208679F4B30, 16 bytes long.
 Data: <Pe&#159;g            > 50 65 9F 67 08 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000208679F47C0, 16 bytes long.
 Data: <(e&#159;g            > 28 65 9F 67 08 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000208679F4E50, 16 bytes long.
 Data: < e&#159;g            > 00 65 9F 67 08 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000208679F5BC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x00000208679F4A90, 16 bytes long.
 Data: <&#232;(&#158;g            > E8 28 9E 67 08 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000208679F1030, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x00000208679F4720, 16 bytes long.
 Data: <&#192;(&#158;g            > C0 28 9E 67 08 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000208679F5080, 16 bytes long.
 Data: < (&#158;g            > 98 28 9E 67 08 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000208679F4770, 16 bytes long.
 Data: <p(&#158;g            > 70 28 9E 67 08 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000208679F53F0, 16 bytes long.
 Data: <H(&#158;g            > 48 28 9E 67 08 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000208679F5620, 16 bytes long.
 Data: < (&#158;g            > 20 28 9E 67 08 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000208679F4BD0, 16 bytes long.
 Data: <&#248;'&#158;g            > F8 27 9E 67 08 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000208679F0850, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x00000208679F5350, 16 bytes long.
 Data: <&#208;'&#158;g            > D0 27 9E 67 08 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000208679E27D0, 320 bytes long.
 Data: <PS&#159;g    P &#159;g    > 50 53 9F 67 08 02 00 00 50 08 9F 67 08 02 00 00 
{277} normal block at 0x00000208679F4E00, 16 bytes long.
 Data: <&#224;d&#159;g            > E0 64 9F 67 08 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000208679F49F0, 16 bytes long.
 Data: <&#184;d&#159;g            > B8 64 9F 67 08 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000208679F1510, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x00000208679F51C0, 16 bytes long.
 Data: < d&#159;g            > 90 64 9F 67 08 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000208679F0F70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x00000208679F4DB0, 16 bytes long.
 Data: <&#216;c&#159;g            > D8 63 9F 67 08 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000208679F55D0, 16 bytes long.
 Data: <&#176;c&#159;g            > B0 63 9F 67 08 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000208679F5490, 16 bytes long.
 Data: < c&#159;g            > 88 63 9F 67 08 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000208679F4950, 16 bytes long.
 Data: <`c&#159;g            > 60 63 9F 67 08 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000208679F5300, 16 bytes long.
 Data: <8c&#159;g            > 38 63 9F 67 08 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000208679F5030, 16 bytes long.
 Data: < c&#159;g            > 10 63 9F 67 08 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000208679F4D60, 16 bytes long.
 Data: <P[&#159;g            > 50 5B 9F 67 08 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000208679F5B50, 40 bytes long.
 Data: <`M&#159;g     Lti    > 60 4D 9F 67 08 02 00 00 80 4C 74 69 08 02 00 00 
{263} normal block at 0x00000208679F5260, 16 bytes long.
 Data: <&#240;b&#159;g            > F0 62 9F 67 08 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000208679F53A0, 16 bytes long.
 Data: <&#200;b&#159;g            > C8 62 9F 67 08 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000208679F0B50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x00000208679F4FE0, 16 bytes long.
 Data: <&#160;b&#159;g            > A0 62 9F 67 08 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000208679F62A0, 992 bytes long.
 Data: <&#224;O&#159;g    P &#159;g    > E0 4F 9F 67 08 02 00 00 50 0B 9F 67 08 02 00 00 
{95} normal block at 0x00000208679F1090, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x00000208679ED7F0, 16 bytes long.
 Data: <&#208;&#237; g            > D0 ED 9D 67 08 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000208679DEDD0, 40 bytes long.
 Data: <&#240;&#215;&#158;g      &#159;g    > F0 D7 9E 67 08 02 00 00 90 10 9F 67 08 02 00 00 
{72} normal block at 0x00000208679ED1B0, 16 bytes long.
 Data: < &#234; &#160;&#247;           > 80 EA 1D A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000208679ED980, 16 bytes long.
 Data: <@&#233; &#160;&#247;           > 40 E9 1D A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000208679ED160, 16 bytes long.
 Data: <&#248;W &#160;&#247;           > F8 57 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000208679ED110, 16 bytes long.
 Data: <&#216;W &#160;&#247;           > D8 57 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000208679EDC50, 16 bytes long.
 Data: <P  &#160;&#247;           > 50 04 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000208679ED0C0, 16 bytes long.
 Data: <0  &#160;&#247;           > 30 04 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000208679ED7A0, 16 bytes long.
 Data: <&#224;  &#160;&#247;           > E0 02 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000208679ED750, 16 bytes long.
 Data: <   &#160;&#247;           > 10 04 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000208679ED610, 16 bytes long.
 Data: <p  &#160;&#247;           > 70 04 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000208679EDDE0, 16 bytes long.
 Data: < &#192; &#160;&#247;           > 18 C0 18 A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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