Task 38600248

Name JNK1_A13_A15_r0_2-QUICO_ATM_GAFF2_NAGL_JNK1-1-6-RND2543_0
Workunit 31555003
Created 9 Apr 2026, 1:41:07 UTC
Sent 9 Apr 2026, 1:41:14 UTC
Report deadline 14 Apr 2026, 1:41:14 UTC
Received 9 Apr 2026, 12:25:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651345
Run time 5 hours 48 min 48 sec
CPU time 5 hours 29 min 8 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,135.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 671.39 MB
Peak swap size 12.98 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
01:16:51 (2500): wrapper (7.9.26016): starting
01:16:51 (2500): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A15_0.pdb
QB_A13_A15_0.xml
QB_A13_A15.inpcrd
QB_A13_A15_input.yaml
QB_A13_A15.pdb
QB_A13_A15.prmtop
QB_A13_A15_sys.xml
run.bat
run.sh
01:16:53 (2500): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:16:53 (2500): 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
07:05:00 (2500): C:/Windows/system32/cmd.exe exited; CPU time 19748.531250
07:05:00 (2500): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 261878643 bytes.
Dumping objects ->
{3835564} normal block at 0x00000221E07F1C40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835553} normal block at 0x00000221E07F1D90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835542} normal block at 0x00000221E07F1850, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835531} normal block at 0x00000221E07F1AF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835520} normal block at 0x00000221E07F1A10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835489} normal block at 0x00000221E09C8740, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835478} normal block at 0x00000221DEC3B570, 235 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) : {3835475} normal block at 0x00000221DEC4CDA0, 8 bytes long.
 Data: <  &#193;&#222;!   > 00 00 C1 DE 21 02 00 00 
{3834699} normal block at 0x00000221DEC3B820, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x00000221DEC4D8E0, 8 bytes long.
 Data: <P&#212;&#195;&#222;!   > 50 D4 C3 DE 21 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x00000221DEC40AC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000221DEC421A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x00000221DEC547E0, 16 bytes long.
 Data: < \&#197;&#222;!           > 98 5C C5 DE 21 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000221DEC550A0, 16 bytes long.
 Data: <p\&#197;&#222;!           > 70 5C C5 DE 21 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000221DEC50570, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x00000221DEC54970, 16 bytes long.
 Data: <H\&#197;&#222;!           > 48 5C C5 DE 21 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000221DEC54BA0, 16 bytes long.
 Data: < \&#197;&#222;!           > 20 5C C5 DE 21 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000221DEC549C0, 16 bytes long.
 Data: <&#248;[&#197;&#222;!           > F8 5B C5 DE 21 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000221DEC54790, 16 bytes long.
 Data: <&#208;[&#197;&#222;!           > D0 5B C5 DE 21 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000221DEC3C3C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x00000221DEC54B00, 16 bytes long.
 Data: <X &#197;&#222;!           > 58 01 C5 DE 21 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000221DEC51050, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x00000221DEC553C0, 16 bytes long.
 Data: <0 &#197;&#222;!           > 30 01 C5 DE 21 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000221DEC54920, 16 bytes long.
 Data: <  &#197;&#222;!           > 08 01 C5 DE 21 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000221DEC55050, 16 bytes long.
 Data: <&#224; &#197;&#222;!           > E0 00 C5 DE 21 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000221DEC550F0, 16 bytes long.
 Data: <&#184; &#197;&#222;!           > B8 00 C5 DE 21 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000221DEC54BF0, 16 bytes long.
 Data: <  &#197;&#222;!           > 90 00 C5 DE 21 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000221DEC546F0, 16 bytes long.
 Data: <h &#197;&#222;!           > 68 00 C5 DE 21 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000221DEC50F90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x00000221DEC546A0, 16 bytes long.
 Data: <@ &#197;&#222;!           > 40 00 C5 DE 21 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000221DEC50040, 320 bytes long.
 Data: <&#160;F&#197;&#222;!     &#197;&#222;!   > A0 46 C5 DE 21 02 00 00 90 0F C5 DE 21 02 00 00 
{271} normal block at 0x00000221DEC545B0, 16 bytes long.
 Data: <&#176;[&#197;&#222;!           > B0 5B C5 DE 21 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000221DEC54AB0, 16 bytes long.
 Data: < [&#197;&#222;!           > 88 5B C5 DE 21 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000221DEC50ED0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x00000221DEC55460, 16 bytes long.
 Data: <`[&#197;&#222;!           > 60 5B C5 DE 21 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000221DEC50F30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x00000221DEC55230, 16 bytes long.
 Data: <&#168;Z&#197;&#222;!           > A8 5A C5 DE 21 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000221DEC554B0, 16 bytes long.
 Data: < Z&#197;&#222;!           > 80 5A C5 DE 21 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000221DEC54FB0, 16 bytes long.
 Data: <XZ&#197;&#222;!           > 58 5A C5 DE 21 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000221DEC54B50, 16 bytes long.
 Data: <0Z&#197;&#222;!           > 30 5A C5 DE 21 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000221DEC54A60, 16 bytes long.
 Data: < Z&#197;&#222;!           > 08 5A C5 DE 21 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000221DEC55500, 16 bytes long.
 Data: <&#224;Y&#197;&#222;!           > E0 59 C5 DE 21 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000221DEC54DD0, 16 bytes long.
 Data: <p&#224;&#195;&#222;!           > 70 E0 C3 DE 21 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000221DEC3E070, 40 bytes long.
 Data: <&#208;M&#197;&#222;!   @&#135;&#156;&#224;!   > D0 4D C5 DE 21 02 00 00 40 87 9C E0 21 02 00 00 
{257} normal block at 0x00000221DEC55370, 16 bytes long.
 Data: <&#192;Y&#197;&#222;!           > C0 59 C5 DE 21 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000221DEC54A10, 16 bytes long.
 Data: < Y&#197;&#222;!           > 98 59 C5 DE 21 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000221DEC50930, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x00000221DEC54650, 16 bytes long.
 Data: <pY&#197;&#222;!           > 70 59 C5 DE 21 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000221DEC55970, 992 bytes long.
 Data: <PF&#197;&#222;!   0	&#197;&#222;!   > 50 46 C5 DE 21 02 00 00 30 09 C5 DE 21 02 00 00 
{89} normal block at 0x00000221DEC503F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x00000221DEC4DCA0, 16 bytes long.
 Data: <&#208;&#173;&#195;&#222;!           > D0 AD C3 DE 21 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x00000221DEC3ADD0, 40 bytes long.
 Data: <&#160;&#220;&#196;&#222;!   &#240; &#197;&#222;!   > A0 DC C4 DE 21 02 00 00 F0 03 C5 DE 21 02 00 00 
{66} normal block at 0x00000221DEC4DA20, 16 bytes long.
 Data: < &#234;&#155;&#196;&#246;           > 80 EA 9B C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000221DEC4D6B0, 16 bytes long.
 Data: <@&#233;&#155;&#196;&#246;           > 40 E9 9B C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000221DEC4D520, 16 bytes long.
 Data: <&#248;W &#196;&#246;           > F8 57 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000221DEC4D430, 16 bytes long.
 Data: <&#216;W &#196;&#246;           > D8 57 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000221DEC4D2A0, 16 bytes long.
 Data: <P  &#196;&#246;           > 50 04 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000221DEC4CD50, 16 bytes long.
 Data: <0  &#196;&#246;           > 30 04 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000221DEC4DC50, 16 bytes long.
 Data: <&#224;  &#196;&#246;           > E0 02 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000221DEC4D890, 16 bytes long.
 Data: <   &#196;&#246;           > 10 04 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000221DEC4D570, 16 bytes long.
 Data: <p  &#196;&#246;           > 70 04 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000221DEC4CF80, 16 bytes long.
 Data: < &#192;&#150;&#196;&#246;           > 18 C0 96 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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