Task 38603223

Name JNK1_A13_A06_r0_2-QUICO_ATM_GAFF2_NAGL_JNK1-5-6-RND1381_2
Workunit 31557514
Created 10 Apr 2026, 14:10:56 UTC
Sent 10 Apr 2026, 14:10:59 UTC
Report deadline 15 Apr 2026, 14:10:59 UTC
Received 10 Apr 2026, 20:44:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627058
Run time 5 hours 43 min 11 sec
CPU time 5 hours 34 min 52 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 14,795.50 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 768.14 MB
Peak swap size 12.97 GB
Peak disk usage 3.09 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
16:30:35 (20832): wrapper (7.9.26016): starting
16:30:35 (20832): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A06_0.pdb
QB_A13_A06_0.xml
QB_A13_A06.inpcrd
QB_A13_A06_input.yaml
QB_A13_A06.pdb
QB_A13_A06.prmtop
QB_A13_A06_sys.xml
run.bat
run.sh
16:30:37 (20832): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:30:37 (20832): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835435} normal block at 0x000001AC36E7DAF0, 8 bytes long.
 Data: <  37    > 00 00 33 37 AC 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833966} normal block at 0x000001AC36E6DAD0, 1080 bytes long.
 Data: < T      D       > 84 54 00 00 CD CD CD CD 44 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001AC36E71140, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
21:32:03 (7872): wrapper (7.9.26016): starting
21:32:03 (7872): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r&#130;pertoire ou un fichier C:\ProgramData\BOINC\slots\0\tmp existe d&#130;j&#133;.
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
22:44:02 (7872): C:/Windows/system32/cmd.exe exited; CPU time 4213.281250
22:44:02 (7872): 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: 78922684 bytes.
Dumping objects ->
{3850206} normal block at 0x0000023EA08BC6A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850195} normal block at 0x0000023EA08BC470, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850184} normal block at 0x0000023E9EC561D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850173} normal block at 0x0000023E9EC56550, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850162} normal block at 0x0000023E9EC564E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3850131} normal block at 0x0000023EA08A7290, 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) : {3850118} normal block at 0x0000023E9EC4E830, 8 bytes long.
 Data: <   &#159;>   > 00 00 0E 9F 3E 02 00 00 
{3848650} normal block at 0x0000023E9EC4F000, 8 bytes long.
 Data: <&#208;&#218;&#195;&#158;>   > D0 DA C3 9E 3E 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000023E9EC41E80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000023E9EC3F150, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x0000023E9EC57080, 16 bytes long.
 Data: <&#184;y&#197;&#158;>           > B8 79 C5 9E 3E 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000023E9EC57030, 16 bytes long.
 Data: < y&#197;&#158;>           > 90 79 C5 9E 3E 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000023E9EC52A60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000023E9EC56950, 16 bytes long.
 Data: <hy&#197;&#158;>           > 68 79 C5 9E 3E 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000023E9EC57170, 16 bytes long.
 Data: <@y&#197;&#158;>           > 40 79 C5 9E 3E 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000023E9EC56A90, 16 bytes long.
 Data: < y&#197;&#158;>           > 18 79 C5 9E 3E 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023E9EC57120, 16 bytes long.
 Data: <&#240;x&#197;&#158;>           > F0 78 C5 9E 3E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023E9EC56390, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x0000023E9EC56FE0, 16 bytes long.
 Data: <h&#184;&#195;&#158;>           > 68 B8 C3 9E 3E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023E9EC52100, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x0000023E9EC57620, 16 bytes long.
 Data: <@&#184;&#195;&#158;>           > 40 B8 C3 9E 3E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023E9EC56900, 16 bytes long.
 Data: < &#184;&#195;&#158;>           > 18 B8 C3 9E 3E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023E9EC574E0, 16 bytes long.
 Data: <&#240;&#183;&#195;&#158;>           > F0 B7 C3 9E 3E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023E9EC56C70, 16 bytes long.
 Data: <&#200;&#183;&#195;&#158;>           > C8 B7 C3 9E 3E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023E9EC568B0, 16 bytes long.
 Data: <&#160;&#183;&#195;&#158;>           > A0 B7 C3 9E 3E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023E9EC56A40, 16 bytes long.
 Data: <x&#183;&#195;&#158;>           > 78 B7 C3 9E 3E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023E9EC528E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x0000023E9EC56CC0, 16 bytes long.
 Data: <P&#183;&#195;&#158;>           > 50 B7 C3 9E 3E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023E9EC3B750, 320 bytes long.
 Data: <&#192;l&#197;&#158;>   &#224;(&#197;&#158;>   > C0 6C C5 9E 3E 02 00 00 E0 28 C5 9E 3E 02 00 00 
{279} normal block at 0x0000023E9EC56F90, 16 bytes long.
 Data: <&#208;x&#197;&#158;>           > D0 78 C5 9E 3E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023E9EC56C20, 16 bytes long.
 Data: <&#168;x&#197;&#158;>           > A8 78 C5 9E 3E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023E9EC52880, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x0000023E9EC573F0, 16 bytes long.
 Data: < x&#197;&#158;>           > 80 78 C5 9E 3E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023E9EC52820, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x0000023E9EC57490, 16 bytes long.
 Data: <&#200;w&#197;&#158;>           > C8 77 C5 9E 3E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023E9EC570D0, 16 bytes long.
 Data: <&#160;w&#197;&#158;>           > A0 77 C5 9E 3E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023E9EC573A0, 16 bytes long.
 Data: <xw&#197;&#158;>           > 78 77 C5 9E 3E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023E9EC57530, 16 bytes long.
 Data: <Pw&#197;&#158;>           > 50 77 C5 9E 3E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023E9EC56F40, 16 bytes long.
 Data: <(w&#197;&#158;>           > 28 77 C5 9E 3E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023E9EC56EF0, 16 bytes long.
 Data: < w&#197;&#158;>           > 00 77 C5 9E 3E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023E9EC567C0, 16 bytes long.
 Data: <`a&#197;&#158;>           > 60 61 C5 9E 3E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023E9EC56160, 40 bytes long.
 Data: <&#192;g&#197;&#158;>    r&#138;&#160;>   > C0 67 C5 9E 3E 02 00 00 90 72 8A A0 3E 02 00 00 
{265} normal block at 0x0000023E9EC575D0, 16 bytes long.
 Data: <&#224;v&#197;&#158;>           > E0 76 C5 9E 3E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023E9EC572B0, 16 bytes long.
 Data: <&#184;v&#197;&#158;>           > B8 76 C5 9E 3E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023E9EC52400, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x0000023E9EC56770, 16 bytes long.
 Data: < v&#197;&#158;>           > 90 76 C5 9E 3E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023E9EC57690, 992 bytes long.
 Data: <pg&#197;&#158;>    $&#197;&#158;>   > 70 67 C5 9E 3E 02 00 00 00 24 C5 9E 3E 02 00 00 
{97} normal block at 0x0000023E9EC52640, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x0000023E9EC4E600, 16 bytes long.
 Data: <`&#231;&#195;&#158;>           > 60 E7 C3 9E 3E 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000023E9EC3E760, 40 bytes long.
 Data: < &#230;&#196;&#158;>   @&&#197;&#158;>   > 00 E6 C4 9E 3E 02 00 00 40 26 C5 9E 3E 02 00 00 
{74} normal block at 0x0000023E9EC4EC40, 16 bytes long.
 Data: < &#234;(c&#247;           > 80 EA 28 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000023E9EC4EFB0, 16 bytes long.
 Data: <@&#233;(c&#247;           > 40 E9 28 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000023E9EC4E7E0, 16 bytes long.
 Data: <&#248;W%c&#247;           > F8 57 25 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000023E9EC4E740, 16 bytes long.
 Data: <&#216;W%c&#247;           > D8 57 25 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000023E9EC4E150, 16 bytes long.
 Data: <P %c&#247;           > 50 04 25 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000023E9EC4E100, 16 bytes long.
 Data: <0 %c&#247;           > 30 04 25 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023E9EC4E6A0, 16 bytes long.
 Data: <&#224; %c&#247;           > E0 02 25 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023E9EC4EF10, 16 bytes long.
 Data: <  %c&#247;           > 10 04 25 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023E9EC4EBF0, 16 bytes long.
 Data: <p %c&#247;           > 70 04 25 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023E9EC4E5B0, 16 bytes long.
 Data: < &#192;#c&#247;           > 18 C0 23 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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