Task 38630519

Name JNK1_RE_A08_A07_r0_1-QUICO_ATM_GAFF2_NAGL_JNK1_RE-2-6-RND2675_0
Workunit 31579780
Created 25 Apr 2026, 13:57:08 UTC
Sent 25 Apr 2026, 13:57:18 UTC
Report deadline 30 Apr 2026, 13:57:18 UTC
Received 25 Apr 2026, 17:03:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629717
Run time 3 hours 2 min 52 sec
CPU time 2 hours 48 min 17 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 28,392.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 688.77 MB
Peak swap size 13.05 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
09:01:01 (241308): wrapper (7.9.26016): starting
09:01:01 (241308): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A07_0.pdb
QB_A08_A07_0.xml
QB_A08_A07.inpcrd
QB_A08_A07_input.yaml
QB_A08_A07.pdb
QB_A08_A07.prmtop
QB_A08_A07_sys.xml
run.bat
run.sh
09:01:02 (241308): Library/usr/bin/tar.exe exited; CPU time 0.046875
09:01:02 (241308): 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
12:02:50 (241308): C:/Windows/system32/cmd.exe exited; CPU time 10097.281250
12:02:50 (241308): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 276715499 bytes.
Dumping objects ->
{3835311} normal block at 0x0000022D567F1D90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835300} normal block at 0x0000022D567F1700, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835289} normal block at 0x0000022D567F19A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835278} normal block at 0x0000022D567F1230, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835267} normal block at 0x0000022D567F15B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835236} normal block at 0x0000022D5681C880, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x0000022D5687EEC0, 102 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) : {3835222} normal block at 0x0000022D549CDAD0, 8 bytes long.
 Data: <  &#232;T-   > 00 00 E8 54 2D 02 00 00 
{3834575} normal block at 0x0000022D5687EE10, 102 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 0x0000022D549CDA80, 8 bytes long.
 Data: < P&#140;V-   > 10 50 8C 56 2D 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000022D549C0F20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000022D549C2510, 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 0x0000022D549D5890, 16 bytes long.
 Data: < j T-           > 88 6A 9D 54 2D 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022D549D6060, 16 bytes long.
 Data: <`j T-           > 60 6A 9D 54 2D 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000022D549D15B0, 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 0x0000022D549D66F0, 16 bytes long.
 Data: <8j T-           > 38 6A 9D 54 2D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022D549D6470, 16 bytes long.
 Data: < j T-           > 10 6A 9D 54 2D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022D549D66A0, 16 bytes long.
 Data: <&#232;i T-           > E8 69 9D 54 2D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022D549D6650, 16 bytes long.
 Data: <&#192;i T-           > C0 69 9D 54 2D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022D549D3DF0, 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 0x0000022D549D5BB0, 16 bytes long.
 Data: <&#168;&#254;&#155;T-           > A8 FE 9B 54 2D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022D549D13D0, 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 0x0000022D549D5840, 16 bytes long.
 Data: < &#254;&#155;T-           > 80 FE 9B 54 2D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022D549D6290, 16 bytes long.
 Data: <X&#254;&#155;T-           > 58 FE 9B 54 2D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022D549D6420, 16 bytes long.
 Data: <0&#254;&#155;T-           > 30 FE 9B 54 2D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022D549D5F20, 16 bytes long.
 Data: < &#254;&#155;T-           > 08 FE 9B 54 2D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022D549D57F0, 16 bytes long.
 Data: <&#224;&#253;&#155;T-           > E0 FD 9B 54 2D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022D549D65B0, 16 bytes long.
 Data: <&#184;&#253;&#155;T-           > B8 FD 9B 54 2D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022D549D11F0, 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 0x0000022D549D5D40, 16 bytes long.
 Data: < &#253;&#155;T-           > 90 FD 9B 54 2D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022D549BFD90, 320 bytes long.
 Data: <@] T-   &#240;  T-   > 40 5D 9D 54 2D 02 00 00 F0 11 9D 54 2D 02 00 00 
{276} normal block at 0x0000022D549D5980, 16 bytes long.
 Data: <&#160;i T-           > A0 69 9D 54 2D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022D549D59D0, 16 bytes long.
 Data: <xi T-           > 78 69 9D 54 2D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022D549D1910, 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 0x0000022D549D6150, 16 bytes long.
 Data: <Pi T-           > 50 69 9D 54 2D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022D549D1D30, 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 0x0000022D549D5930, 16 bytes long.
 Data: < h T-           > 98 68 9D 54 2D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022D549D62E0, 16 bytes long.
 Data: <ph T-           > 70 68 9D 54 2D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022D549D57A0, 16 bytes long.
 Data: <Hh T-           > 48 68 9D 54 2D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022D549D6100, 16 bytes long.
 Data: < h T-           > 20 68 9D 54 2D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022D549D63D0, 16 bytes long.
 Data: <&#248;g T-           > F8 67 9D 54 2D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022D549D6560, 16 bytes long.
 Data: <&#208;g T-           > D0 67 9D 54 2D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022D549D6330, 16 bytes long.
 Data: <&#160;< T-           > A0 3C 9D 54 2D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022D549D3CA0, 40 bytes long.
 Data: <0c T-    &#200; V-   > 30 63 9D 54 2D 02 00 00 80 C8 81 56 2D 02 00 00 
{262} normal block at 0x0000022D549D5CA0, 16 bytes long.
 Data: <&#176;g T-           > B0 67 9D 54 2D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022D549D61F0, 16 bytes long.
 Data: < g T-           > 88 67 9D 54 2D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022D549D1130, 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 0x0000022D549D6510, 16 bytes long.
 Data: <`g T-           > 60 67 9D 54 2D 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022D549D6760, 992 bytes long.
 Data: < e T-   0  T-   > 10 65 9D 54 2D 02 00 00 30 11 9D 54 2D 02 00 00 
{94} normal block at 0x0000022D549D1D90, 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 0x0000022D549CE0C0, 16 bytes long.
 Data: < @ T-           > 90 40 9D 54 2D 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000022D549D4090, 40 bytes long.
 Data: <&#192;&#224;&#156;T-      T-   > C0 E0 9C 54 2D 02 00 00 90 1D 9D 54 2D 02 00 00 
{71} normal block at 0x0000022D549CE070, 16 bytes long.
 Data: < &#234;V&#243;&#246;           > 80 EA 56 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000022D549CD5D0, 16 bytes long.
 Data: <@&#233;V&#243;&#246;           > 40 E9 56 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000022D549CDA30, 16 bytes long.
 Data: <&#248;WS&#243;&#246;           > F8 57 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022D549CDFD0, 16 bytes long.
 Data: <&#216;WS&#243;&#246;           > D8 57 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022D549CE110, 16 bytes long.
 Data: <P S&#243;&#246;           > 50 04 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022D549CD850, 16 bytes long.
 Data: <0 S&#243;&#246;           > 30 04 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022D549CD580, 16 bytes long.
 Data: <&#224; S&#243;&#246;           > E0 02 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022D549CE2A0, 16 bytes long.
 Data: <  S&#243;&#246;           > 10 04 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022D549CD530, 16 bytes long.
 Data: <p S&#243;&#246;           > 70 04 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022D549CD9E0, 16 bytes long.
 Data: < &#192;Q&#243;&#246;           > 18 C0 51 F3 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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