Task 38599864

Name JNK1_A08_A11_r0_5-QUICO_ATM_GAFF2_NAGL_JNK1-1-6-RND6522_1
Workunit 31553873
Created 8 Apr 2026, 21:56:26 UTC
Sent 8 Apr 2026, 21:56:32 UTC
Report deadline 13 Apr 2026, 21:56:32 UTC
Received 9 Apr 2026, 9:48:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642029
Run time 3 hours 5 min 35 sec
CPU time 3 hours 5 min 35 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,107.49 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 690.79 MB
Peak swap size 6.92 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
08:44:17 (35516): wrapper (7.9.26016): starting
08:44:17 (35516): 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
08:44:18 (35516): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:44:18 (35516): 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\18\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\18\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
11:47:49 (35516): C:/Windows/system32/cmd.exe exited; CPU time 11135.468750
11:47:49 (35516): 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: 214763721 bytes.
Dumping objects ->
{3835526} normal block at 0x0000025EDC4A8BF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835515} normal block at 0x0000025EDC4A8CD0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835504} normal block at 0x0000025EDC4A9910, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835493} normal block at 0x0000025EDC4A98A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835482} normal block at 0x0000025EDC4A8E90, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835451} normal block at 0x0000025EDE228360, 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) : {3835438} normal block at 0x0000025EDC47E220, 8 bytes long.
 Data: <  &#149;&#220;^   > 00 00 95 DC 5E 02 00 00 
{3833971} normal block at 0x0000025EDC47E1D0, 8 bytes long.
 Data: <&#224;&#216;F&#220;^   > E0 D8 46 DC 5E 02 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x0000025EDC4711E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000025EDC472640, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x0000025EDC485E30, 16 bytes long.
 Data: <HiH&#220;^           > 48 69 48 DC 5E 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000025EDC485CF0, 16 bytes long.
 Data: < iH&#220;^           > 20 69 48 DC 5E 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000025EDC47F920, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x0000025EDC485A70, 16 bytes long.
 Data: <&#248;hH&#220;^           > F8 68 48 DC 5E 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000025EDC4863D0, 16 bytes long.
 Data: <&#208;hH&#220;^           > D0 68 48 DC 5E 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000025EDC485A20, 16 bytes long.
 Data: <&#168;hH&#220;^           > A8 68 48 DC 5E 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000025EDC485840, 16 bytes long.
 Data: < hH&#220;^           > 80 68 48 DC 5E 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000025EDC483AF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x0000025EDC486510, 16 bytes long.
 Data: <H&#244;F&#220;^           > 48 F4 46 DC 5E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000025EDC47F740, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x0000025EDC486380, 16 bytes long.
 Data: < &#244;F&#220;^           > 20 F4 46 DC 5E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025EDC4857A0, 16 bytes long.
 Data: <&#248;&#243;F&#220;^           > F8 F3 46 DC 5E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025EDC485AC0, 16 bytes long.
 Data: <&#208;&#243;F&#220;^           > D0 F3 46 DC 5E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025EDC485BB0, 16 bytes long.
 Data: <&#168;&#243;F&#220;^           > A8 F3 46 DC 5E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025EDC485DE0, 16 bytes long.
 Data: < &#243;F&#220;^           > 80 F3 46 DC 5E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025EDC485D90, 16 bytes long.
 Data: <X&#243;F&#220;^           > 58 F3 46 DC 5E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025EDC47F9E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x0000025EDC486330, 16 bytes long.
 Data: <0&#243;F&#220;^           > 30 F3 46 DC 5E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025EDC46F330, 320 bytes long.
 Data: <0cH&#220;^   &#224;&#249;G&#220;^   > 30 63 48 DC 5E 02 00 00 E0 F9 47 DC 5E 02 00 00 
{281} normal block at 0x0000025EDC486470, 16 bytes long.
 Data: <`hH&#220;^           > 60 68 48 DC 5E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025EDC486060, 16 bytes long.
 Data: <8hH&#220;^           > 38 68 48 DC 5E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025EDC480160, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x0000025EDC485CA0, 16 bytes long.
 Data: < hH&#220;^           > 10 68 48 DC 5E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025EDC47F980, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x0000025EDC4859D0, 16 bytes long.
 Data: <XgH&#220;^           > 58 67 48 DC 5E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025EDC485C50, 16 bytes long.
 Data: <0gH&#220;^           > 30 67 48 DC 5E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025EDC485FC0, 16 bytes long.
 Data: < gH&#220;^           > 08 67 48 DC 5E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025EDC4861A0, 16 bytes long.
 Data: <&#224;fH&#220;^           > E0 66 48 DC 5E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000025EDC485B10, 16 bytes long.
 Data: <&#184;fH&#220;^           > B8 66 48 DC 5E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025EDC486150, 16 bytes long.
 Data: < fH&#220;^           > 90 66 48 DC 5E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025EDC485750, 16 bytes long.
 Data: < >H&#220;^           > 00 3E 48 DC 5E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025EDC483E00, 40 bytes long.
 Data: <PWH&#220;^   `&#131;"&#222;^   > 50 57 48 DC 5E 02 00 00 60 83 22 DE 5E 02 00 00 
{267} normal block at 0x0000025EDC485930, 16 bytes long.
 Data: <pfH&#220;^           > 70 66 48 DC 5E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025EDC485E80, 16 bytes long.
 Data: <HfH&#220;^           > 48 66 48 DC 5E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025EDC47FBC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x0000025EDC485980, 16 bytes long.
 Data: < fH&#220;^           > 20 66 48 DC 5E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025EDC486620, 992 bytes long.
 Data: < YH&#220;^   &#192;&#251;G&#220;^   > 80 59 48 DC 5E 02 00 00 C0 FB 47 DC 5E 02 00 00 
{99} normal block at 0x0000025EDC47F8C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x0000025EDC47E180, 16 bytes long.
 Data: <0@H&#220;^           > 30 40 48 DC 5E 02 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x0000025EDC484030, 40 bytes long.
 Data: < &#225;G&#220;^   &#192;&#248;G&#220;^   > 80 E1 47 DC 5E 02 00 00 C0 F8 47 DC 5E 02 00 00 
{76} normal block at 0x0000025EDC47D5A0, 16 bytes long.
 Data: < &#234; &#142;&#247;           > 80 EA 08 8E F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000025EDC47DE60, 16 bytes long.
 Data: <@&#233; &#142;&#247;           > 40 E9 08 8E F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000025EDC47D320, 16 bytes long.
 Data: <&#248;W &#142;&#247;           > F8 57 05 8E F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000025EDC47DC30, 16 bytes long.
 Data: <&#216;W &#142;&#247;           > D8 57 05 8E F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000025EDC47E130, 16 bytes long.
 Data: <P  &#142;&#247;           > 50 04 05 8E F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000025EDC47DF00, 16 bytes long.
 Data: <0  &#142;&#247;           > 30 04 05 8E F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000025EDC47DA00, 16 bytes long.
 Data: <&#224;  &#142;&#247;           > E0 02 05 8E F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000025EDC47DEB0, 16 bytes long.
 Data: <   &#142;&#247;           > 10 04 05 8E F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000025EDC47D370, 16 bytes long.
 Data: <p  &#142;&#247;           > 70 04 05 8E F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000025EDC47D780, 16 bytes long.
 Data: < &#192; &#142;&#247;           > 18 C0 03 8E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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