Task 38631569

Name JNK1_RE_A18_A21_r0_5-QUICO_ATM_GAFF2_NAGL_JNK1_RE-4-6-RND7281_0
Workunit 31580635
Created 26 Apr 2026, 0:42:57 UTC
Sent 26 Apr 2026, 0:43:06 UTC
Report deadline 1 May 2026, 0:43:06 UTC
Received 26 Apr 2026, 15:36:59 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638061
Run time 5 hours 54 min 16 sec
CPU time 5 hours 54 min 16 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,398.56 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 708.99 MB
Peak swap size 12.85 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
04:46:07 (27180): wrapper (7.9.26016): starting
04:46:07 (27180): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A21_0.pdb
QB_A18_A21_0.xml
QB_A18_A21.inpcrd
QB_A18_A21_input.yaml
QB_A18_A21.pdb
QB_A18_A21.prmtop
QB_A18_A21_sys.xml
run.bat
run.sh
04:46:08 (27180): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:46:08 (27180): 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
10:33:21 (27180): C:/Windows/system32/cmd.exe exited; CPU time 21256.750000
10:33:21 (27180): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 293197779 bytes.
Dumping objects ->
{3835231} normal block at 0x000002A4238BCB20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x000002A4238BC490, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835209} normal block at 0x000002A4238BC420, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835198} normal block at 0x000002A421C54820, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835187} normal block at 0x000002A421C54890, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835156} normal block at 0x000002A423905DA0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835145} normal block at 0x000002A42391E940, 102 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) : {3835142} normal block at 0x000002A421C4D8E0, 8 bytes long.
 Data: <   "&#164;   > 00 00 12 22 A4 02 00 00 
{3834540} normal block at 0x000002A42391E5D0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000002A421C4D570, 8 bytes long.
 Data: < &#215;&#195;!&#164;   > 00 D7 C3 21 A4 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002A421C414F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002A421C423C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000002A421C55A00, 16 bytes long.
 Data: <&#168;f&#197;!&#164;           > A8 66 C5 21 A4 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002A421C55910, 16 bytes long.
 Data: < f&#197;!&#164;           > 80 66 C5 21 A4 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002A421C508F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000002A421C562C0, 16 bytes long.
 Data: <Xf&#197;!&#164;           > 58 66 C5 21 A4 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002A421C55BE0, 16 bytes long.
 Data: <0f&#197;!&#164;           > 30 66 C5 21 A4 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002A421C55960, 16 bytes long.
 Data: < f&#197;!&#164;           > 08 66 C5 21 A4 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002A421C55460, 16 bytes long.
 Data: <&#224;e&#197;!&#164;           > E0 65 C5 21 A4 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002A421C54900, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000002A421C55EB0, 16 bytes long.
 Data: <8 &#196;!&#164;           > 38 07 C4 21 A4 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002A421C513D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000002A421C55640, 16 bytes long.
 Data: <  &#196;!&#164;           > 10 07 C4 21 A4 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002A421C55DC0, 16 bytes long.
 Data: <&#232; &#196;!&#164;           > E8 06 C4 21 A4 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002A421C561D0, 16 bytes long.
 Data: <&#192; &#196;!&#164;           > C0 06 C4 21 A4 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002A421C56180, 16 bytes long.
 Data: <  &#196;!&#164;           > 98 06 C4 21 A4 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002A421C55E10, 16 bytes long.
 Data: <p &#196;!&#164;           > 70 06 C4 21 A4 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002A421C56130, 16 bytes long.
 Data: <H &#196;!&#164;           > 48 06 C4 21 A4 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002A421C509B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000002A421C55820, 16 bytes long.
 Data: <  &#196;!&#164;           > 20 06 C4 21 A4 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002A421C40620, 320 bytes long.
 Data: < X&#197;!&#164;   &#176;	&#197;!&#164;   > 20 58 C5 21 A4 02 00 00 B0 09 C5 21 A4 02 00 00 
{275} normal block at 0x000002A421C558C0, 16 bytes long.
 Data: <&#192;e&#197;!&#164;           > C0 65 C5 21 A4 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002A421C55730, 16 bytes long.
 Data: < e&#197;!&#164;           > 98 65 C5 21 A4 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002A421C50D10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000002A421C55B40, 16 bytes long.
 Data: <pe&#197;!&#164;           > 70 65 C5 21 A4 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002A421C50890, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000002A421C556E0, 16 bytes long.
 Data: <&#184;d&#197;!&#164;           > B8 64 C5 21 A4 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002A421C553C0, 16 bytes long.
 Data: < d&#197;!&#164;           > 90 64 C5 21 A4 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002A421C55550, 16 bytes long.
 Data: <hd&#197;!&#164;           > 68 64 C5 21 A4 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002A421C56270, 16 bytes long.
 Data: <@d&#197;!&#164;           > 40 64 C5 21 A4 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002A421C555F0, 16 bytes long.
 Data: < d&#197;!&#164;           > 18 64 C5 21 A4 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002A421C55780, 16 bytes long.
 Data: <&#240;c&#197;!&#164;           > F0 63 C5 21 A4 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002A421C56040, 16 bytes long.
 Data: <&#224;I&#197;!&#164;           > E0 49 C5 21 A4 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002A421C549E0, 40 bytes long.
 Data: <@`&#197;!&#164;   &#160;] #&#164;   > 40 60 C5 21 A4 02 00 00 A0 5D 90 23 A4 02 00 00 
{261} normal block at 0x000002A421C56310, 16 bytes long.
 Data: <&#208;c&#197;!&#164;           > D0 63 C5 21 A4 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002A421C560E0, 16 bytes long.
 Data: <&#168;c&#197;!&#164;           > A8 63 C5 21 A4 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002A421C50AD0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000002A421C55500, 16 bytes long.
 Data: < c&#197;!&#164;           > 80 63 C5 21 A4 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002A421C56380, 992 bytes long.
 Data: < U&#197;!&#164;   &#208; &#197;!&#164;   > 00 55 C5 21 A4 02 00 00 D0 0A C5 21 A4 02 00 00 
{93} normal block at 0x000002A421C50CB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000002A421C4D750, 16 bytes long.
 Data: <&#192;J&#197;!&#164;           > C0 4A C5 21 A4 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002A421C54AC0, 40 bytes long.
 Data: <P&#215;&#196;!&#164;   &#176; &#197;!&#164;   > 50 D7 C4 21 A4 02 00 00 B0 0C C5 21 A4 02 00 00 
{70} normal block at 0x000002A421C4DA20, 16 bytes long.
 Data: < &#234;oh&#247;           > 80 EA 6F 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002A421C4D7F0, 16 bytes long.
 Data: <@&#233;oh&#247;           > 40 E9 6F 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002A421C4D980, 16 bytes long.
 Data: <&#248;Wlh&#247;           > F8 57 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002A421C4D020, 16 bytes long.
 Data: <&#216;Wlh&#247;           > D8 57 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002A421C4D200, 16 bytes long.
 Data: <P lh&#247;           > 50 04 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002A421C4D890, 16 bytes long.
 Data: <0 lh&#247;           > 30 04 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002A421C4DC00, 16 bytes long.
 Data: <&#224; lh&#247;           > E0 02 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002A421C4D6B0, 16 bytes long.
 Data: <  lh&#247;           > 10 04 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002A421C4CFD0, 16 bytes long.
 Data: <p lh&#247;           > 70 04 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002A421C4D660, 16 bytes long.
 Data: < &#192;jh&#247;           > 18 C0 6A 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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