Task 38600446

Name JNK1_A08_A11_r0_2-QUICO_ATM_GAFF2_NAGL_JNK1-1-6-RND8188_0
Workunit 31555170
Created 9 Apr 2026, 3:39:52 UTC
Sent 9 Apr 2026, 3:39:59 UTC
Report deadline 14 Apr 2026, 3:39:59 UTC
Received 9 Apr 2026, 13:54:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638290
Run time 3 hours 31 min 47 sec
CPU time 3 hours 11 min 48 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 52,232.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 720.05 MB
Peak swap size 13.03 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
06:21:34 (17956): wrapper (7.9.26016): starting
06:21:34 (17956): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A11_0.pdb
QB_A08_A11_0.xml
QB_A08_A11.inpcrd
QB_A08_A11_input.yaml
QB_A08_A11.pdb
QB_A08_A11.prmtop
QB_A08_A11_sys.xml
run.bat
run.sh
06:21:35 (17956): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:21:35 (17956): 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\32\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\32\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
09:52:28 (17956): C:/Windows/system32/cmd.exe exited; CPU time 11508.500000
09:52:28 (17956): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 287013211 bytes.
Dumping objects ->
{3835270} normal block at 0x000001FC47D9CD50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835259} normal block at 0x000001FC46074CA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835248} normal block at 0x000001FC460746F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835237} normal block at 0x000001FC46074BC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835226} normal block at 0x000001FC46074B50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835195} normal block at 0x000001FC47DE3B70, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x000001FC460D9F10, 140 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) : {3835181} normal block at 0x000001FC4606D6B0, 8 bytes long.
 Data: <  &#254;E&#252;   > 00 00 FE 45 FC 01 00 00 
{3834563} normal block at 0x000001FC460DA3F0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001FC4606D250, 8 bytes long.
 Data: <&#176;&#223;&#196;G&#252;   > B0 DF C4 47 FC 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001FC460611B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001FC46062550, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001FC46075290, 16 bytes long.
 Data: <(g F&#252;           > 28 67 07 46 FC 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FC460761E0, 16 bytes long.
 Data: < g F&#252;           > 00 67 07 46 FC 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001FC46071000, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001FC46076190, 16 bytes long.
 Data: <&#216;f F&#252;           > D8 66 07 46 FC 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FC460753D0, 16 bytes long.
 Data: <&#176;f F&#252;           > B0 66 07 46 FC 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FC46076140, 16 bytes long.
 Data: < f F&#252;           > 88 66 07 46 FC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FC46075F10, 16 bytes long.
 Data: <`f F&#252;           > 60 66 07 46 FC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FC46074D10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001FC46075F60, 16 bytes long.
 Data: < &#182; F&#252;           > 08 B6 05 46 FC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FC46070FA0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001FC46075FB0, 16 bytes long.
 Data: <&#224;&#181; F&#252;           > E0 B5 05 46 FC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FC46075B50, 16 bytes long.
 Data: <&#184;&#181; F&#252;           > B8 B5 05 46 FC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FC460759C0, 16 bytes long.
 Data: < &#181; F&#252;           > 90 B5 05 46 FC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FC46075EC0, 16 bytes long.
 Data: <h&#181; F&#252;           > 68 B5 05 46 FC 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FC46076050, 16 bytes long.
 Data: <@&#181; F&#252;           > 40 B5 05 46 FC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FC46075920, 16 bytes long.
 Data: < &#181; F&#252;           > 18 B5 05 46 FC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FC46070B80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001FC46075C40, 16 bytes long.
 Data: <&#240;&#180; F&#252;           > F0 B4 05 46 FC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FC4605B4F0, 320 bytes long.
 Data: <@\ F&#252;      F&#252;   > 40 5C 07 46 FC 01 00 00 80 0B 07 46 FC 01 00 00 
{274} normal block at 0x000001FC460760A0, 16 bytes long.
 Data: <@f F&#252;           > 40 66 07 46 FC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FC46075C90, 16 bytes long.
 Data: < f F&#252;           > 18 66 07 46 FC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FC460707C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001FC46075E70, 16 bytes long.
 Data: <&#240;e F&#252;           > F0 65 07 46 FC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FC46071420, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001FC460757E0, 16 bytes long.
 Data: <8e F&#252;           > 38 65 07 46 FC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FC46075470, 16 bytes long.
 Data: < e F&#252;           > 10 65 07 46 FC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FC46075E20, 16 bytes long.
 Data: <&#232;d F&#252;           > E8 64 07 46 FC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FC46075DD0, 16 bytes long.
 Data: <&#192;d F&#252;           > C0 64 07 46 FC 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FC46075BA0, 16 bytes long.
 Data: < d F&#252;           > 98 64 07 46 FC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FC46075970, 16 bytes long.
 Data: <pd F&#252;           > 70 64 07 46 FC 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FC460760F0, 16 bytes long.
 Data: <@H F&#252;           > 40 48 07 46 FC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FC46074840, 40 bytes long.
 Data: <&#240;` F&#252;   p;&#222;G&#252;   > F0 60 07 46 FC 01 00 00 70 3B DE 47 FC 01 00 00 
{260} normal block at 0x000001FC46076000, 16 bytes long.
 Data: <Pd F&#252;           > 50 64 07 46 FC 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001FC46075D80, 16 bytes long.
 Data: <(d F&#252;           > 28 64 07 46 FC 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001FC46070D60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001FC46075BF0, 16 bytes long.
 Data: < d F&#252;           > 00 64 07 46 FC 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001FC46076400, 992 bytes long.
 Data: <&#240;[ F&#252;   `  F&#252;   > F0 5B 07 46 FC 01 00 00 60 0D 07 46 FC 01 00 00 
{92} normal block at 0x000001FC460714E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001FC4606DD90, 16 bytes long.
 Data: <&#240;  F&#252;           > F0 8F 05 46 FC 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001FC46058FF0, 40 bytes long.
 Data: < &#221; F&#252;   &#224;  F&#252;   > 90 DD 06 46 FC 01 00 00 E0 14 07 46 FC 01 00 00 
{69} normal block at 0x000001FC4606DC00, 16 bytes long.
 Data: < &#234;B>&#246;           > 80 EA 42 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FC4606D660, 16 bytes long.
 Data: <@&#233;B>&#246;           > 40 E9 42 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FC4606DCF0, 16 bytes long.
 Data: <&#248;W?>&#246;           > F8 57 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FC4606D570, 16 bytes long.
 Data: <&#216;W?>&#246;           > D8 57 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FC4606D7F0, 16 bytes long.
 Data: <P ?>&#246;           > 50 04 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FC4606D610, 16 bytes long.
 Data: <0 ?>&#246;           > 30 04 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FC4606DAC0, 16 bytes long.
 Data: <&#224; ?>&#246;           > E0 02 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FC4606DCA0, 16 bytes long.
 Data: <  ?>&#246;           > 10 04 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001FC4606D5C0, 16 bytes long.
 Data: <p ?>&#246;           > 70 04 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001FC4606D340, 16 bytes long.
 Data: < &#192;=>&#246;           > 18 C0 3D 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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