Task 38633987

Name JNK1_RE_A05_A07_r0_3-QUICO_ATM_GAFF2_NAGL_JNK1_RE-4-6-RND9114_0
Workunit 31582635
Created 27 Apr 2026, 15:19:11 UTC
Sent 27 Apr 2026, 15:19:19 UTC
Report deadline 2 May 2026, 15:19:19 UTC
Received 29 Apr 2026, 0:40:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 514581
Run time 10 hours 46 min 28 sec
CPU time 10 hours 46 min 28 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,160.28 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 722.11 MB
Peak swap size 12.74 GB
Peak disk usage 4.47 GB

Stderr output

<core_client_version>7.16.20</core_client_version>
<![CDATA[
<stderr_txt>
09:58:20 (38196): wrapper (7.9.26016): starting
09:58:20 (38196): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A07_0.pdb
QB_A05_A07_0.xml
QB_A05_A07.inpcrd
QB_A05_A07_input.yaml
QB_A05_A07.pdb
QB_A05_A07.prmtop
QB_A05_A07_sys.xml
run.bat
run.sh
09:58:21 (38196): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:58:21 (38196): 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\1\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\1\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) : {3835536} normal block at 0x0000019DC468E2E0, 8 bytes long.
 Data: <        > 00 00 C2 C4 9D 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x0000019DC467DB80, 1080 bytes long.
 Data: <`       D       > 60 94 00 00 CD CD CD CD 44 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000019DC4681470, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
14:38:59 (14520): wrapper (7.9.26016): starting
14:38:59 (14520): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850219} normal block at 0x000001E9AE10DC80, 8 bytes long.
 Data: <  P     > 00 00 50 AE E9 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3848647} normal block at 0x000001E9AE1EE4F0, 1080 bytes long.
 Data: < q              > A8 71 00 00 CD CD CD CD BC 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001E9AE100D00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
20:49:21 (37868): wrapper (7.9.26016): starting
20:49:21 (37868): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
02:37:29 (37868): C:/Windows/system32/cmd.exe exited; CPU time 20997.093750
02:37:29 (37868): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 395402191 bytes.
Dumping objects ->
{3850308} normal block at 0x0000022C2AFBF240, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850297} normal block at 0x0000022C2AFBE9F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850286} normal block at 0x0000022C29246B00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850275} normal block at 0x0000022C292469B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850264} normal block at 0x0000022C29246940, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3850233} normal block at 0x0000022C2B00AD10, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850222} normal block at 0x0000022C2B01DCB0, 85 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) : {3850219} normal block at 0x0000022C2923D750, 8 bytes long.
 Data: <  &#137;),   > 00 00 89 29 2C 02 00 00 
{3849399} normal block at 0x0000022C2B01EA70, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3848648} normal block at 0x0000022C2923D930, 8 bytes long.
 Data: <pB$),   > 70 42 24 29 2C 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000022C29230DE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000022C29232AC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x0000022C29247B50, 16 bytes long.
 Data: < &#130;$),           > 08 82 24 29 2C 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000022C292478D0, 16 bytes long.
 Data: <&#224; $),           > E0 81 24 29 2C 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000022C2923F8B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x0000022C29247D30, 16 bytes long.
 Data: <&#184; $),           > B8 81 24 29 2C 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000022C29247CE0, 16 bytes long.
 Data: <  $),           > 90 81 24 29 2C 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022C29247970, 16 bytes long.
 Data: <h $),           > 68 81 24 29 2C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022C292470B0, 16 bytes long.
 Data: <@ $),           > 40 81 24 29 2C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022C29246CC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x0000022C292476F0, 16 bytes long.
 Data: <h&#242;"),           > 68 F2 22 29 2C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022C292405D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x0000022C29247AB0, 16 bytes long.
 Data: <@&#242;"),           > 40 F2 22 29 2C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022C29247880, 16 bytes long.
 Data: < &#242;"),           > 18 F2 22 29 2C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022C29247740, 16 bytes long.
 Data: <&#240;&#241;"),           > F0 F1 22 29 2C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022C292479C0, 16 bytes long.
 Data: <&#200;&#241;"),           > C8 F1 22 29 2C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022C29247420, 16 bytes long.
 Data: <&#160;&#241;"),           > A0 F1 22 29 2C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022C29247790, 16 bytes long.
 Data: <x&#241;"),           > 78 F1 22 29 2C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022C2923F970, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x0000022C292476A0, 16 bytes long.
 Data: <P&#241;"),           > 50 F1 22 29 2C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022C2922F150, 320 bytes long.
 Data: <&#160;v$),   p&#249;#),   > A0 76 24 29 2C 02 00 00 70 F9 23 29 2C 02 00 00 
{278} normal block at 0x0000022C292471F0, 16 bytes long.
 Data: <  $),           > 20 81 24 29 2C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022C29247600, 16 bytes long.
 Data: <&#248; $),           > F8 80 24 29 2C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022C2923FDF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x0000022C29247C90, 16 bytes long.
 Data: <&#208; $),           > D0 80 24 29 2C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022C2923FEB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x0000022C29247A10, 16 bytes long.
 Data: <  $),           > 18 80 24 29 2C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022C29247650, 16 bytes long.
 Data: <&#240; $),           > F0 7F 24 29 2C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022C29247A60, 16 bytes long.
 Data: <&#200; $),           > C8 7F 24 29 2C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022C29247D80, 16 bytes long.
 Data: <&#160; $),           > A0 7F 24 29 2C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022C292475B0, 16 bytes long.
 Data: <x $),           > 78 7F 24 29 2C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022C29247920, 16 bytes long.
 Data: <P $),           > 50 7F 24 29 2C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022C292477E0, 16 bytes long.
 Data: <&#224;k$),           > E0 6B 24 29 2C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022C29246BE0, 40 bytes long.
 Data: <&#224;w$),    &#173; +,   > E0 77 24 29 2C 02 00 00 10 AD 00 2B 2C 02 00 00 
{264} normal block at 0x0000022C29247510, 16 bytes long.
 Data: <0 $),           > 30 7F 24 29 2C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022C29247470, 16 bytes long.
 Data: <  $),           > 08 7F 24 29 2C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022C292404B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x0000022C292474C0, 16 bytes long.
 Data: <&#224;~$),           > E0 7E 24 29 2C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022C29247EE0, 992 bytes long.
 Data: <&#192;t$),   &#176; $),   > C0 74 24 29 2C 02 00 00 B0 04 24 29 2C 02 00 00 
{96} normal block at 0x0000022C29240510, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x0000022C2923D7F0, 16 bytes long.
 Data: <&#224;,#),           > E0 2C 23 29 2C 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000022C29232CE0, 40 bytes long.
 Data: <&#240;&#215;#),     $),   > F0 D7 23 29 2C 02 00 00 10 05 24 29 2C 02 00 00 
{73} normal block at 0x0000022C2923E150, 16 bytes long.
 Data: < &#234;}#&#247;           > 80 EA 7D 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000022C2923E240, 16 bytes long.
 Data: <@&#233;}#&#247;           > 40 E9 7D 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000022C2923E100, 16 bytes long.
 Data: <&#248;Wz#&#247;           > F8 57 7A 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000022C2923DCA0, 16 bytes long.
 Data: <&#216;Wz#&#247;           > D8 57 7A 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000022C2923E470, 16 bytes long.
 Data: <P z#&#247;           > 50 04 7A 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022C2923DFC0, 16 bytes long.
 Data: <0 z#&#247;           > 30 04 7A 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022C2923DED0, 16 bytes long.
 Data: <&#224; z#&#247;           > E0 02 7A 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022C2923D8E0, 16 bytes long.
 Data: <  z#&#247;           > 10 04 7A 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022C2923E3D0, 16 bytes long.
 Data: <p z#&#247;           > 70 04 7A 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022C2923E0B0, 16 bytes long.
 Data: < &#192;x#&#247;           > 18 C0 78 23 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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