Task 38629313

Name JNK1_RE_A18_A12_r0_5-QUICO_ATM_GAFF2_NAGL_JNK1_RE-1-6-RND5698_0
Workunit 31578806
Created 25 Apr 2026, 2:58:59 UTC
Sent 25 Apr 2026, 2:59:04 UTC
Report deadline 30 Apr 2026, 2:59:04 UTC
Received 25 Apr 2026, 19:42:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 631341
Run time 5 hours 24 min 19 sec
CPU time 5 hours 24 min 19 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,151.46 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 747.36 MB
Peak swap size 14.48 GB
Peak disk usage 3.78 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
16:30:34 (30644): wrapper (7.9.26016): starting
16:30:34 (30644): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A12_0.pdb
QB_A18_A12_0.xml
QB_A18_A12.inpcrd
QB_A18_A12_input.yaml
QB_A18_A12.pdb
QB_A18_A12.prmtop
QB_A18_A12_sys.xml
run.bat
run.sh
16:30:37 (30644): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:30:37 (30644): 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_GPUGRID\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_GPUGRID\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
21:42:21 (30644): C:/Windows/system32/cmd.exe exited; CPU time 19459.906250
21:42:21 (30644): called boinc_finish(0)
0 bytes in 0 Free Blocks.
632 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: 333320381 bytes.
Dumping objects ->
{3835304} normal block at 0x000002438E296EE0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835293} normal block at 0x000002438C2F5A20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835282} normal block at 0x000002438C2F5390, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835271} normal block at 0x000002438C2F5320, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835260} normal block at 0x000002438C2F5940, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835229} normal block at 0x000002438E296560, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x000002438C319EA0, 180 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) : {3835215} normal block at 0x000002438C2ED960, 8 bytes long.
 Data: <  &#135;&#140;C   > 00 00 87 8C 43 02 00 00 
{3834590} normal block at 0x000002438C31A080, 180 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 0x000002438C2EDE10, 8 bytes long.
 Data: <&#192;O/&#142;C   > C0 4F 2F 8E 43 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002438C2E0B90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002438C2E1CC0, 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 0x000002438C2F6250, 16 bytes long.
 Data: < r/&#140;C           > 18 72 2F 8C 43 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002438C2F67F0, 16 bytes long.
 Data: <&#240;q/&#140;C           > F0 71 2F 8C 43 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002438C2F05C0, 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 0x000002438C2F6200, 16 bytes long.
 Data: <&#200;q/&#140;C           > C8 71 2F 8C 43 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002438C2F65C0, 16 bytes long.
 Data: <&#160;q/&#140;C           > A0 71 2F 8C 43 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002438C2F6AC0, 16 bytes long.
 Data: <xq/&#140;C           > 78 71 2F 8C 43 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002438C2F6110, 16 bytes long.
 Data: <Pq/&#140;C           > 50 71 2F 8C 43 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002438C2F57F0, 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 0x000002438C2F60C0, 16 bytes long.
 Data: <x&#200;-&#140;C           > 78 C8 2D 8C 43 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002438C2F0260, 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 0x000002438C2F6890, 16 bytes long.
 Data: <P&#200;-&#140;C           > 50 C8 2D 8C 43 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002438C2F6070, 16 bytes long.
 Data: <(&#200;-&#140;C           > 28 C8 2D 8C 43 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002438C2F6C50, 16 bytes long.
 Data: < &#200;-&#140;C           > 00 C8 2D 8C 43 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002438C2F6A20, 16 bytes long.
 Data: <&#216;&#199;-&#140;C           > D8 C7 2D 8C 43 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002438C2F6E30, 16 bytes long.
 Data: <&#176;&#199;-&#140;C           > B0 C7 2D 8C 43 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002438C2F6660, 16 bytes long.
 Data: < &#199;-&#140;C           > 88 C7 2D 8C 43 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002438C2EFBA0, 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 0x000002438C2F69D0, 16 bytes long.
 Data: <`&#199;-&#140;C           > 60 C7 2D 8C 43 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002438C2DC760, 320 bytes long.
 Data: <&#208;i/&#140;C   &#160;&#251;.&#140;C   > D0 69 2F 8C 43 02 00 00 A0 FB 2E 8C 43 02 00 00 
{274} normal block at 0x000002438C2F62F0, 16 bytes long.
 Data: <0q/&#140;C           > 30 71 2F 8C 43 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002438C2F5F30, 16 bytes long.
 Data: < q/&#140;C           > 08 71 2F 8C 43 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002438C2EFD20, 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 0x000002438C2F61B0, 16 bytes long.
 Data: <&#224;p/&#140;C           > E0 70 2F 8C 43 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002438C2F0020, 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 0x000002438C2F62A0, 16 bytes long.
 Data: <(p/&#140;C           > 28 70 2F 8C 43 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002438C2F6610, 16 bytes long.
 Data: < p/&#140;C           > 00 70 2F 8C 43 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002438C2F68E0, 16 bytes long.
 Data: <&#216;o/&#140;C           > D8 6F 2F 8C 43 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002438C2F66B0, 16 bytes long.
 Data: <&#176;o/&#140;C           > B0 6F 2F 8C 43 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002438C2F6390, 16 bytes long.
 Data: < o/&#140;C           > 88 6F 2F 8C 43 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002438C2F6520, 16 bytes long.
 Data: <`o/&#140;C           > 60 6F 2F 8C 43 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002438C2F6DE0, 16 bytes long.
 Data: <PU/&#140;C           > 50 55 2F 8C 43 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002438C2F5550, 40 bytes long.
 Data: <&#224;m/&#140;C   `e)&#142;C   > E0 6D 2F 8C 43 02 00 00 60 65 29 8E 43 02 00 00 
{260} normal block at 0x000002438C2F6930, 16 bytes long.
 Data: <@o/&#140;C           > 40 6F 2F 8C 43 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002438C2F6A70, 16 bytes long.
 Data: < o/&#140;C           > 18 6F 2F 8C 43 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002438C2EFB40, 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 0x000002438C2F6D40, 16 bytes long.
 Data: <&#240;n/&#140;C           > F0 6E 2F 8C 43 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002438C2F6EF0, 992 bytes long.
 Data: <@m/&#140;C   @&#251;.&#140;C   > 40 6D 2F 8C 43 02 00 00 40 FB 2E 8C 43 02 00 00 
{92} normal block at 0x000002438C2EFCC0, 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 0x000002438C2ED910, 16 bytes long.
 Data: <&#240;&#240;-&#140;C           > F0 F0 2D 8C 43 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002438C2DF0F0, 40 bytes long.
 Data: < &#217;.&#140;C   &#192;&#252;.&#140;C   > 10 D9 2E 8C 43 02 00 00 C0 FC 2E 8C 43 02 00 00 
{69} normal block at 0x000002438C2EDEB0, 16 bytes long.
 Data: < &#234;+A&#246;           > 80 EA 2B 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002438C2EE310, 16 bytes long.
 Data: <@&#233;+A&#246;           > 40 E9 2B 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002438C2ED690, 16 bytes long.
 Data: <&#248;W(A&#246;           > F8 57 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002438C2EDE60, 16 bytes long.
 Data: <&#216;W(A&#246;           > D8 57 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002438C2EDAA0, 16 bytes long.
 Data: <P (A&#246;           > 50 04 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002438C2EDC80, 16 bytes long.
 Data: <0 (A&#246;           > 30 04 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002438C2EE4A0, 16 bytes long.
 Data: <&#224; (A&#246;           > E0 02 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002438C2EDC30, 16 bytes long.
 Data: <  (A&#246;           > 10 04 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002438C2EDB40, 16 bytes long.
 Data: <p (A&#246;           > 70 04 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002438C2ED820, 16 bytes long.
 Data: < &#192;&A&#246;           > 18 C0 26 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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