Task 38610341

Name JNK1_A13_A12_r0_2-QUICO_ATM_GAFF2_NAGL_JNK1-4-6-RND9117_0
Workunit 31563258
Created 15 Apr 2026, 8:57:19 UTC
Sent 15 Apr 2026, 8:57:24 UTC
Report deadline 20 Apr 2026, 8:57:24 UTC
Received 16 Apr 2026, 0:56:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 617454
Run time 3 hours 57 min 32 sec
CPU time 3 hours 52 min 47 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 37,179.72 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 722.68 MB
Peak swap size 8.52 GB
Peak disk usage 4.00 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
22:59:46 (11248): wrapper (7.9.26016): starting
22:59:46 (11248): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A12_0.pdb
QB_A13_A12_0.xml
QB_A13_A12.inpcrd
QB_A13_A12_input.yaml
QB_A13_A12.pdb
QB_A13_A12.prmtop
QB_A13_A12_sys.xml
run.bat
run.sh
22:59:47 (11248): Library/usr/bin/tar.exe exited; CPU time 0.015625
22:59:47 (11248): 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 'D:\Boinc\Data\slots\4\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 'D:\Boinc\Data\slots\4\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
02:55:50 (11248): C:/Windows/system32/cmd.exe exited; CPU time 13967.093750
02:55:50 (11248): called boinc_finish(0)
0 bytes in 0 Free Blocks.
458 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: 252694163 bytes.
Dumping objects ->
{3835280} normal block at 0x0000023DEA61C5D0, 48 bytes long.
 Data: <PATH=D:\Boinc\Da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835269} normal block at 0x0000023DEA6B5BC0, 32 bytes long.
 Data: <HOME=D:\Boinc\Da> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835258} normal block at 0x0000023DEA6B5E00, 32 bytes long.
 Data: <TMP=D:\Boinc\Dat> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61 74 
{3835247} normal block at 0x0000023DEA6B5EC0, 32 bytes long.
 Data: <TEMP=D:\Boinc\Da> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835236} normal block at 0x0000023DEA6B6640, 32 bytes long.
 Data: <TMPDIR=D:\Boinc\> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 5C 
{3835205} normal block at 0x0000023DEA61C410, 48 bytes long.
 Data: <PATH=D:\Boinc\Da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835194} normal block at 0x0000023DE88AD140, 141 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) : {3835191} normal block at 0x0000023DE884D7E0, 8 bytes long.
 Data: <  }&#232;=   > 00 00 7D E8 3D 02 00 00 
{3834568} normal block at 0x0000023DE88AD070, 141 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 0x0000023DE884D650, 8 bytes long.
 Data: <&#176;&#216;&#131;&#232;=   > B0 D8 83 E8 3D 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000023DE8840E90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000023DE8842710, 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 0x0000023DE8855F70, 16 bytes long.
 Data: < i&#133;&#232;=           > 98 69 85 E8 3D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023DE8856240, 16 bytes long.
 Data: <pi&#133;&#232;=           > 70 69 85 E8 3D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023DE8851250, 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 0x0000023DE8855930, 16 bytes long.
 Data: <Hi&#133;&#232;=           > 48 69 85 E8 3D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023DE88561A0, 16 bytes long.
 Data: < i&#133;&#232;=           > 20 69 85 E8 3D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023DE8855ED0, 16 bytes long.
 Data: <&#248;h&#133;&#232;=           > F8 68 85 E8 3D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023DE88562E0, 16 bytes long.
 Data: <&#208;h&#133;&#232;=           > D0 68 85 E8 3D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023DE8853C20, 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 0x0000023DE88565B0, 16 bytes long.
 Data: <&#200;&#239;&#131;&#232;=           > C8 EF 83 E8 3D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023DE88514F0, 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 0x0000023DE8855DE0, 16 bytes long.
 Data: <&#160;&#239;&#131;&#232;=           > A0 EF 83 E8 3D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023DE8855C00, 16 bytes long.
 Data: <x&#239;&#131;&#232;=           > 78 EF 83 E8 3D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023DE8855F20, 16 bytes long.
 Data: <P&#239;&#131;&#232;=           > 50 EF 83 E8 3D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023DE8856560, 16 bytes long.
 Data: <(&#239;&#131;&#232;=           > 28 EF 83 E8 3D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023DE88564C0, 16 bytes long.
 Data: < &#239;&#131;&#232;=           > 00 EF 83 E8 3D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023DE8855A70, 16 bytes long.
 Data: <&#216;&#238;&#131;&#232;=           > D8 EE 83 E8 3D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023DE88517F0, 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 0x0000023DE8856510, 16 bytes long.
 Data: <&#176;&#238;&#131;&#232;=           > B0 EE 83 E8 3D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023DE883EEB0, 320 bytes long.
 Data: < e&#133;&#232;=   &#240; &#133;&#232;=   > 10 65 85 E8 3D 02 00 00 F0 17 85 E8 3D 02 00 00 
{274} normal block at 0x0000023DE8855B60, 16 bytes long.
 Data: <&#176;h&#133;&#232;=           > B0 68 85 E8 3D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023DE88563D0, 16 bytes long.
 Data: < h&#133;&#232;=           > 88 68 85 E8 3D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023DE8851610, 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 0x0000023DE8856470, 16 bytes long.
 Data: <`h&#133;&#232;=           > 60 68 85 E8 3D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023DE8851790, 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 0x0000023DE8856100, 16 bytes long.
 Data: <&#168;g&#133;&#232;=           > A8 67 85 E8 3D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023DE8855B10, 16 bytes long.
 Data: < g&#133;&#232;=           > 80 67 85 E8 3D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023DE8856380, 16 bytes long.
 Data: <Xg&#133;&#232;=           > 58 67 85 E8 3D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023DE8856290, 16 bytes long.
 Data: <0g&#133;&#232;=           > 30 67 85 E8 3D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023DE8855750, 16 bytes long.
 Data: < g&#133;&#232;=           > 08 67 85 E8 3D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023DE88560B0, 16 bytes long.
 Data: <&#224;f&#133;&#232;=           > E0 66 85 E8 3D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023DE8855840, 16 bytes long.
 Data: <&#176;;&#133;&#232;=           > B0 3B 85 E8 3D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023DE8853BB0, 40 bytes long.
 Data: <@X&#133;&#232;=    &#196;a&#234;=   > 40 58 85 E8 3D 02 00 00 10 C4 61 EA 3D 02 00 00 
{260} normal block at 0x0000023DE8856150, 16 bytes long.
 Data: <&#192;f&#133;&#232;=           > C0 66 85 E8 3D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023DE88557F0, 16 bytes long.
 Data: < f&#133;&#232;=           > 98 66 85 E8 3D 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000023DE8851370, 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 0x0000023DE8855CF0, 16 bytes long.
 Data: <pf&#133;&#232;=           > 70 66 85 E8 3D 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000023DE8856670, 992 bytes long.
 Data: <&#240;\&#133;&#232;=   p &#133;&#232;=   > F0 5C 85 E8 3D 02 00 00 70 13 85 E8 3D 02 00 00 
{92} normal block at 0x0000023DE8850EF0, 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 0x0000023DE884DBF0, 16 bytes long.
 Data: <08&#133;&#232;=           > 30 38 85 E8 3D 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000023DE8853830, 40 bytes long.
 Data: <&#240;&#219;&#132;&#232;=   &#240; &#133;&#232;=   > F0 DB 84 E8 3D 02 00 00 F0 0E 85 E8 3D 02 00 00 
{69} normal block at 0x0000023DE884D1F0, 16 bytes long.
 Data: < &#234;&#221;&#187;&#247;           > 80 EA DD BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023DE884D1A0, 16 bytes long.
 Data: <@&#233;&#221;&#187;&#247;           > 40 E9 DD BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023DE884D560, 16 bytes long.
 Data: <&#248;W&#218;&#187;&#247;           > F8 57 DA BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023DE884D150, 16 bytes long.
 Data: <&#216;W&#218;&#187;&#247;           > D8 57 DA BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023DE884E000, 16 bytes long.
 Data: <P &#218;&#187;&#247;           > 50 04 DA BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023DE884D600, 16 bytes long.
 Data: <0 &#218;&#187;&#247;           > 30 04 DA BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023DE884DF10, 16 bytes long.
 Data: <&#224; &#218;&#187;&#247;           > E0 02 DA BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023DE884DE70, 16 bytes long.
 Data: <  &#218;&#187;&#247;           > 10 04 DA BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023DE884DEC0, 16 bytes long.
 Data: <p &#218;&#187;&#247;           > 70 04 DA BB F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023DE884DF60, 16 bytes long.
 Data: < &#192;&#216;&#187;&#247;           > 18 C0 D8 BB F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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