Task 38613293

Name JNK1_A13_A12_r0_4-QUICO_ATM_GAFF2_NAGL_JNK1-4-6-RND7904_0
Workunit 31565799
Created 16 Apr 2026, 18:16:55 UTC
Sent 16 Apr 2026, 18:16:57 UTC
Report deadline 21 Apr 2026, 18:16:57 UTC
Received 17 Apr 2026, 1:31:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649780
Run time 6 hours 57 min 51 sec
CPU time 6 hours 38 min 18 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,006.79 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 755.01 MB
Peak swap size 9.92 GB
Peak disk usage 3.09 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:34:28 (24752): wrapper (7.9.26016): starting
14:34:28 (24752): 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
14:34:29 (24752): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:34:29 (24752): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
21:31:20 (24752): C:/Windows/system32/cmd.exe exited; CPU time 23898.640625
21:31:20 (24752): 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: 383192287 bytes.
Dumping objects ->
{3835478} normal block at 0x0000022DF9AFC730, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835467} normal block at 0x0000022DF7E949E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835456} normal block at 0x0000022DF7E94970, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835445} normal block at 0x0000022DF7E94EB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835434} normal block at 0x0000022DF7E94E40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835403} normal block at 0x0000022DF9B49B80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835392} normal block at 0x0000022DF9B5E000, 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) : {3835389} normal block at 0x0000022DF7E8D480, 8 bytes long.
 Data: <  C&#248;-   > 00 00 43 F8 2D 02 00 00 
{3834662} normal block at 0x0000022DF9B5E2C0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x0000022DF7E8DAC0, 8 bytes long.
 Data: < B&#233;&#247;-   > 90 42 E9 F7 2D 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000022DF7E80C10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000022DF7E81A80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000022DF7E959F0, 16 bytes long.
 Data: < g&#233;&#247;-           > 88 67 E9 F7 2D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022DF7E96170, 16 bytes long.
 Data: <`g&#233;&#247;-           > 60 67 E9 F7 2D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022DF7E90970, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000022DF7E95950, 16 bytes long.
 Data: <8g&#233;&#247;-           > 38 67 E9 F7 2D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022DF7E95B80, 16 bytes long.
 Data: < g&#233;&#247;-           > 10 67 E9 F7 2D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022DF7E96210, 16 bytes long.
 Data: <&#232;f&#233;&#247;-           > E8 66 E9 F7 2D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022DF7E95EF0, 16 bytes long.
 Data: <&#192;f&#233;&#247;-           > C0 66 E9 F7 2D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022DF7E94CF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000022DF7E95810, 16 bytes long.
 Data: <&#248;&#240;&#231;&#247;-           > F8 F0 E7 F7 2D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022DF7E90C70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000022DF7E96120, 16 bytes long.
 Data: <&#208;&#240;&#231;&#247;-           > D0 F0 E7 F7 2D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022DF7E95B30, 16 bytes long.
 Data: <&#168;&#240;&#231;&#247;-           > A8 F0 E7 F7 2D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022DF7E959A0, 16 bytes long.
 Data: < &#240;&#231;&#247;-           > 80 F0 E7 F7 2D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022DF7E96080, 16 bytes long.
 Data: <X&#240;&#231;&#247;-           > 58 F0 E7 F7 2D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022DF7E95540, 16 bytes long.
 Data: <0&#240;&#231;&#247;-           > 30 F0 E7 F7 2D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022DF7E95D60, 16 bytes long.
 Data: < &#240;&#231;&#247;-           > 08 F0 E7 F7 2D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022DF7E91390, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000022DF7E954F0, 16 bytes long.
 Data: <&#224;&#239;&#231;&#247;-           > E0 EF E7 F7 2D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022DF7E7EFE0, 320 bytes long.
 Data: <&#240;T&#233;&#247;-     &#233;&#247;-   > F0 54 E9 F7 2D 02 00 00 90 13 E9 F7 2D 02 00 00 
{273} normal block at 0x0000022DF7E95770, 16 bytes long.
 Data: <&#160;f&#233;&#247;-           > A0 66 E9 F7 2D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022DF7E960D0, 16 bytes long.
 Data: <xf&#233;&#247;-           > 78 66 E9 F7 2D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022DF7E91090, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000022DF7E954A0, 16 bytes long.
 Data: <Pf&#233;&#247;-           > 50 66 E9 F7 2D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022DF7E90550, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000022DF7E963F0, 16 bytes long.
 Data: < e&#233;&#247;-           > 98 65 E9 F7 2D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022DF7E963A0, 16 bytes long.
 Data: <pe&#233;&#247;-           > 70 65 E9 F7 2D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022DF7E95900, 16 bytes long.
 Data: <He&#233;&#247;-           > 48 65 E9 F7 2D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022DF7E95A40, 16 bytes long.
 Data: < e&#233;&#247;-           > 20 65 E9 F7 2D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022DF7E956D0, 16 bytes long.
 Data: <&#248;d&#233;&#247;-           > F8 64 E9 F7 2D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022DF7E96260, 16 bytes long.
 Data: <&#208;d&#233;&#247;-           > D0 64 E9 F7 2D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022DF7E96300, 16 bytes long.
 Data: <0K&#233;&#247;-           > 30 4B E9 F7 2D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022DF7E94B30, 40 bytes long.
 Data: < c&#233;&#247;-    &#155;&#180;&#249;-   > 00 63 E9 F7 2D 02 00 00 80 9B B4 F9 2D 02 00 00 
{259} normal block at 0x0000022DF7E95680, 16 bytes long.
 Data: <&#176;d&#233;&#247;-           > B0 64 E9 F7 2D 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022DF7E95CC0, 16 bytes long.
 Data: < d&#233;&#247;-           > 88 64 E9 F7 2D 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000022DF7E909D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000022DF7E95C20, 16 bytes long.
 Data: <`d&#233;&#247;-           > 60 64 E9 F7 2D 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000022DF7E96460, 992 bytes long.
 Data: < \&#233;&#247;-   &#208;	&#233;&#247;-   > 20 5C E9 F7 2D 02 00 00 D0 09 E9 F7 2D 02 00 00 
{91} normal block at 0x0000022DF7E907F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000022DF7E8D660, 16 bytes long.
 Data: <&#224;&#236;&#231;&#247;-           > E0 EC E7 F7 2D 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000022DF7E7ECE0, 40 bytes long.
 Data: <`&#214;&#232;&#247;-   &#240; &#233;&#247;-   > 60 D6 E8 F7 2D 02 00 00 F0 07 E9 F7 2D 02 00 00 
{68} normal block at 0x0000022DF7E8DCA0, 16 bytes long.
 Data: < &#234;&#186;&#151;&#246;           > 80 EA BA 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022DF7E8D3E0, 16 bytes long.
 Data: <@&#233;&#186;&#151;&#246;           > 40 E9 BA 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022DF7E8D430, 16 bytes long.
 Data: <&#248;W&#183;&#151;&#246;           > F8 57 B7 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022DF7E8CFD0, 16 bytes long.
 Data: <&#216;W&#183;&#151;&#246;           > D8 57 B7 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022DF7E8CF30, 16 bytes long.
 Data: <P &#183;&#151;&#246;           > 50 04 B7 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022DF7E8DA70, 16 bytes long.
 Data: <0 &#183;&#151;&#246;           > 30 04 B7 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022DF7E8D2A0, 16 bytes long.
 Data: <&#224; &#183;&#151;&#246;           > E0 02 B7 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022DF7E8DA20, 16 bytes long.
 Data: <  &#183;&#151;&#246;           > 10 04 B7 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022DF7E8D340, 16 bytes long.
 Data: <p &#183;&#151;&#246;           > 70 04 B7 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000022DF7E8D520, 16 bytes long.
 Data: < &#192;&#181;&#151;&#246;           > 18 C0 B5 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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