Task 38600983

Name JNK1_A14_A16_r0_2-QUICO_ATM_GAFF2_NAGL_JNK1-3-6-RND4048_1
Workunit 31555600
Created 9 Apr 2026, 9:08:28 UTC
Sent 9 Apr 2026, 9:08:33 UTC
Report deadline 14 Apr 2026, 9:08:33 UTC
Received 9 Apr 2026, 12:35:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 594998
Run time 3 hours 26 min 32 sec
CPU time 3 hours 31 min 11 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,038.61 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 755.26 MB
Peak swap size 13.06 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
04:09:09 (278380): wrapper (7.9.26016): starting
04:09:09 (278380): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A16_0.pdb
QB_A14_A16_0.xml
QB_A14_A16.inpcrd
QB_A14_A16_input.yaml
QB_A14_A16.pdb
QB_A14_A16.prmtop
QB_A14_A16_sys.xml
run.bat
run.sh
04:09:11 (278380): Library/usr/bin/tar.exe exited; CPU time 0.015625
04:09:11 (278380): 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 'M:\00_boinc\31416\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 'M:\00_boinc\31416\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
07:34:09 (278380): C:/Windows/system32/cmd.exe exited; CPU time 12671.453125
07:34:09 (278380): called boinc_finish(0)
0 bytes in 0 Free Blocks.
552 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: 343025821 bytes.
Dumping objects ->
{3835626} normal block at 0x0000020061E611A0, 48 bytes long.
 Data: <PATH=M:\00_boinc> 50 41 54 48 3D 4D 3A 5C 30 30 5F 62 6F 69 6E 63 
{3835615} normal block at 0x0000020062003C00, 32 bytes long.
 Data: <HOME=M:\00_boinc> 48 4F 4D 45 3D 4D 3A 5C 30 30 5F 62 6F 69 6E 63 
{3835604} normal block at 0x00000200620043E0, 32 bytes long.
 Data: <TMP=M:\00_boinc\> 54 4D 50 3D 4D 3A 5C 30 30 5F 62 6F 69 6E 63 5C 
{3835593} normal block at 0x0000020062003D80, 32 bytes long.
 Data: <TEMP=M:\00_boinc> 54 45 4D 50 3D 4D 3A 5C 30 30 5F 62 6F 69 6E 63 
{3835582} normal block at 0x0000020061E60E20, 48 bytes long.
 Data: <TMPDIR=M:\00_boi> 54 4D 50 44 49 52 3D 4D 3A 5C 30 30 5F 62 6F 69 
{3835551} normal block at 0x0000020061E61360, 48 bytes long.
 Data: <PATH=M:\00_boinc> 50 41 54 48 3D 4D 3A 5C 30 30 5F 62 6F 69 6E 63 
{3835540} normal block at 0x000002006036C510, 180 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) : {3835537} normal block at 0x000002006028A390, 8 bytes long.
 Data: <  x`    > 00 00 78 60 00 02 00 00 
{3834754} normal block at 0x000002006036C060, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833995} normal block at 0x000002006028AE30, 8 bytes long.
 Data: <pk b    > 70 6B 01 62 00 02 00 00 
..\zip\boinc_zip.cpp(122) : {329} normal block at 0x00000200602823A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{314} normal block at 0x0000020060283690, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{313} normal block at 0x0000020060298A70, 16 bytes long.
 Data: <(&#145;)`            > 28 91 29 60 00 02 00 00 00 00 00 00 00 00 00 00 
{312} normal block at 0x00000200602986B0, 16 bytes long.
 Data: < &#145;)`            > 00 91 29 60 00 02 00 00 00 00 00 00 00 00 00 00 
{311} normal block at 0x0000020060291DC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{310} normal block at 0x0000020060298610, 16 bytes long.
 Data: <&#216; )`            > D8 90 29 60 00 02 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x0000020060298B60, 16 bytes long.
 Data: <&#176; )`            > B0 90 29 60 00 02 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x00000200602985C0, 16 bytes long.
 Data: <  )`            > 88 90 29 60 00 02 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x00000200602983E0, 16 bytes long.
 Data: <` )`            > 60 90 29 60 00 02 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x0000020060292F40, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{305} normal block at 0x0000020060298A20, 16 bytes long.
 Data: <H (`            > 48 14 28 60 00 02 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x0000020060291A00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{303} normal block at 0x0000020060297E40, 16 bytes long.
 Data: <  (`            > 20 14 28 60 00 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000200602982F0, 16 bytes long.
 Data: <&#248; (`            > F8 13 28 60 00 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000200602982A0, 16 bytes long.
 Data: <&#208; (`            > D0 13 28 60 00 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000020060298570, 16 bytes long.
 Data: <&#168; (`            > A8 13 28 60 00 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000020060298200, 16 bytes long.
 Data: <  (`            > 80 13 28 60 00 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000200602989D0, 16 bytes long.
 Data: <X (`            > 58 13 28 60 00 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000200602914C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{295} normal block at 0x00000200602981B0, 16 bytes long.
 Data: <0 (`            > 30 13 28 60 00 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020060281330, 320 bytes long.
 Data: <&#176; )`    &#192; )`    > B0 81 29 60 00 02 00 00 C0 14 29 60 00 02 00 00 
{293} normal block at 0x0000020060298980, 16 bytes long.
 Data: <@ )`            > 40 90 29 60 00 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020060298930, 16 bytes long.
 Data: <  )`            > 18 90 29 60 00 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020060291D00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{290} normal block at 0x0000020060298020, 16 bytes long.
 Data: <&#240; )`            > F0 8F 29 60 00 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020060291B20, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{288} normal block at 0x0000020060298110, 16 bytes long.
 Data: <8 )`            > 38 8F 29 60 00 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020060298160, 16 bytes long.
 Data: <  )`            > 10 8F 29 60 00 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000200602988E0, 16 bytes long.
 Data: <&#232;&#142;)`            > E8 8E 29 60 00 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020060298750, 16 bytes long.
 Data: <&#192;&#142;)`            > C0 8E 29 60 00 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020060298B10, 16 bytes long.
 Data: < &#142;)`            > 98 8E 29 60 00 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020060298CF0, 16 bytes long.
 Data: <p&#142;)`            > 70 8E 29 60 00 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020060297FD0, 16 bytes long.
 Data: < -)`            > 10 2D 29 60 00 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020060292D10, 40 bytes long.
 Data: <&#208; )`    ` &#230;a    > D0 7F 29 60 00 02 00 00 60 13 E6 61 00 02 00 00 
{279} normal block at 0x0000020060298520, 16 bytes long.
 Data: <P&#142;)`            > 50 8E 29 60 00 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000200602984D0, 16 bytes long.
 Data: <(&#142;)`            > 28 8E 29 60 00 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020060291BE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{276} normal block at 0x0000020060298890, 16 bytes long.
 Data: < &#142;)`            > 00 8E 29 60 00 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020060298E00, 992 bytes long.
 Data: <  )`    &#224; )`    > 90 88 29 60 00 02 00 00 E0 1B 29 60 00 02 00 00 
{111} normal block at 0x0000020060291940, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{110} normal block at 0x000002006028AA20, 16 bytes long.
 Data: <&#208;.)`            > D0 2E 29 60 00 02 00 00 00 00 00 00 00 00 00 00 
{109} normal block at 0x0000020060292ED0, 40 bytes long.
 Data: < &#170;(`    @ )`    > 20 AA 28 60 00 02 00 00 40 19 29 60 00 02 00 00 
{88} normal block at 0x000002006028A340, 16 bytes long.
 Data: < &#234; *&#247;           > 80 EA 01 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000002006028A250, 16 bytes long.
 Data: <@&#233; *&#247;           > 40 E9 01 2A F7 7F 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000002006028A890, 16 bytes long.
 Data: <&#248;W&#254;)&#247;           > F8 57 FE 29 F7 7F 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000002006028A7F0, 16 bytes long.
 Data: <&#216;W&#254;)&#247;           > D8 57 FE 29 F7 7F 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000002006028A200, 16 bytes long.
 Data: <P &#254;)&#247;           > 50 04 FE 29 F7 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000002006028A5C0, 16 bytes long.
 Data: <0 &#254;)&#247;           > 30 04 FE 29 F7 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000002006028AB60, 16 bytes long.
 Data: <&#224; &#254;)&#247;           > E0 02 FE 29 F7 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000002006028A110, 16 bytes long.
 Data: <  &#254;)&#247;           > 10 04 FE 29 F7 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x000002006028A0C0, 16 bytes long.
 Data: <p &#254;)&#247;           > 70 04 FE 29 F7 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x000002006028AED0, 16 bytes long.
 Data: < &#192;&#252;)&#247;           > 18 C0 FC 29 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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