Task 38605452

Name JNK1_A14_A21_r0_3-QUICO_ATM_GAFF2_NAGL_JNK1-3-6-RND6853_0
Workunit 31559338
Created 13 Apr 2026, 18:17:44 UTC
Sent 13 Apr 2026, 18:17:49 UTC
Report deadline 18 Apr 2026, 18:17:49 UTC
Received 14 Apr 2026, 0:58:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651892
Run time 6 hours 6 min 38 sec
CPU time 6 hours 6 min 38 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,617.95 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 695.11 MB
Peak swap size 6.83 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
20:57:52 (13460): wrapper (7.9.26016): starting
20:57:52 (13460): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A21_0.pdb
QB_A14_A21_0.xml
QB_A14_A21.inpcrd
QB_A14_A21_input.yaml
QB_A14_A21.pdb
QB_A14_A21.prmtop
QB_A14_A21_sys.xml
run.bat
run.sh
20:57:54 (13460): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:57:54 (13460): 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
02:57:41 (13460): C:/Windows/system32/cmd.exe exited; CPU time 21998.093750
02:57:41 (13460): 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: 283816115 bytes.
Dumping objects ->
{3835360} normal block at 0x00000229417757D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835349} normal block at 0x00000229417756F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835338} normal block at 0x00000229417755A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835327} normal block at 0x0000022941775530, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835316} normal block at 0x0000022941775450, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835285} normal block at 0x000002294348BB10, 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) : {3835272} normal block at 0x000002294176DEB0, 8 bytes long.
 Data: <  "C)   > 00 00 22 43 29 02 00 00 
{3833957} normal block at 0x000002294176DAA0, 8 bytes long.
 Data: <p&#214;uA)   > 70 D6 75 41 29 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000022941760D10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022941761C10, 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 0x0000022941775C00, 16 bytes long.
 Data: <&#200;kwA)           > C8 6B 77 41 29 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022941775BB0, 16 bytes long.
 Data: <&#160;kwA)           > A0 6B 77 41 29 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022941770F20, 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 0x0000022941775930, 16 bytes long.
 Data: <xkwA)           > 78 6B 77 41 29 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022941775ED0, 16 bytes long.
 Data: <PkwA)           > 50 6B 77 41 29 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022941776830, 16 bytes long.
 Data: <(kwA)           > 28 6B 77 41 29 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000229417765B0, 16 bytes long.
 Data: < kwA)           > 00 6B 77 41 29 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000229417754C0, 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 0x0000022941776790, 16 bytes long.
 Data: <&#216; vA)           > D8 06 76 41 29 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022941771040, 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 0x0000022941775D90, 16 bytes long.
 Data: <&#176; vA)           > B0 06 76 41 29 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000229417758E0, 16 bytes long.
 Data: <  vA)           > 88 06 76 41 29 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022941775B60, 16 bytes long.
 Data: <` vA)           > 60 06 76 41 29 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022941775980, 16 bytes long.
 Data: <8 vA)           > 38 06 76 41 29 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022941776650, 16 bytes long.
 Data: <  vA)           > 10 06 76 41 29 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022941775B10, 16 bytes long.
 Data: <&#232; vA)           > E8 05 76 41 29 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022941771700, 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 0x0000022941775CF0, 16 bytes long.
 Data: <&#192; vA)           > C0 05 76 41 29 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000229417605C0, 320 bytes long.
 Data: <&#240;\wA)     wA)   > F0 5C 77 41 29 02 00 00 00 17 77 41 29 02 00 00 
{274} normal block at 0x0000022941775A70, 16 bytes long.
 Data: <&#224;jwA)           > E0 6A 77 41 29 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000229417767E0, 16 bytes long.
 Data: <&#184;jwA)           > B8 6A 77 41 29 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022941770F80, 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 0x0000022941775C50, 16 bytes long.
 Data: < jwA)           > 90 6A 77 41 29 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022941770EC0, 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 0x0000022941776600, 16 bytes long.
 Data: <&#216;iwA)           > D8 69 77 41 29 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000229417762E0, 16 bytes long.
 Data: <&#176;iwA)           > B0 69 77 41 29 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022941775A20, 16 bytes long.
 Data: < iwA)           > 88 69 77 41 29 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022941775CA0, 16 bytes long.
 Data: <`iwA)           > 60 69 77 41 29 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022941775DE0, 16 bytes long.
 Data: <8iwA)           > 38 69 77 41 29 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022941775E80, 16 bytes long.
 Data: < iwA)           > 10 69 77 41 29 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022941775E30, 16 bytes long.
 Data: < RwA)           > 90 52 77 41 29 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022941775290, 40 bytes long.
 Data: <0^wA)    &#187;HC)   > 30 5E 77 41 29 02 00 00 10 BB 48 43 29 02 00 00 
{260} normal block at 0x0000022941776740, 16 bytes long.
 Data: <&#240;hwA)           > F0 68 77 41 29 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000229417759D0, 16 bytes long.
 Data: <&#200;hwA)           > C8 68 77 41 29 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022941770E60, 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 0x00000229417766A0, 16 bytes long.
 Data: <&#160;hwA)           > A0 68 77 41 29 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000229417768A0, 992 bytes long.
 Data: <&#160;fwA)   ` wA)   > A0 66 77 41 29 02 00 00 60 0E 77 41 29 02 00 00 
{92} normal block at 0x0000022941770FE0, 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 0x000002294176D7D0, 16 bytes long.
 Data: < &#198;uA)           > 10 C6 75 41 29 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002294175C610, 40 bytes long.
 Data: <&#208;&#215;vA)   &#224; wA)   > D0 D7 76 41 29 02 00 00 E0 0F 77 41 29 02 00 00 
{69} normal block at 0x000002294176D960, 16 bytes long.
 Data: < &#234;k&#224;&#247;           > 80 EA 6B E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002294176D1E0, 16 bytes long.
 Data: <@&#233;k&#224;&#247;           > 40 E9 6B E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002294176D230, 16 bytes long.
 Data: <&#248;Wh&#224;&#247;           > F8 57 68 E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002294176D5F0, 16 bytes long.
 Data: <&#216;Wh&#224;&#247;           > D8 57 68 E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002294176D550, 16 bytes long.
 Data: <P h&#224;&#247;           > 50 04 68 E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002294176D140, 16 bytes long.
 Data: <0 h&#224;&#247;           > 30 04 68 E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002294176D500, 16 bytes long.
 Data: <&#224; h&#224;&#247;           > E0 02 68 E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002294176DE60, 16 bytes long.
 Data: <  h&#224;&#247;           > 10 04 68 E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002294176D460, 16 bytes long.
 Data: <p h&#224;&#247;           > 70 04 68 E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002294176D4B0, 16 bytes long.
 Data: < &#192;f&#224;&#247;           > 18 C0 66 E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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