Task 38600475

Name JNK1_A02_A11_r0_4-QUICO_ATM_GAFF2_NAGL_JNK1-1-6-RND8377_0
Workunit 31555194
Created 9 Apr 2026, 3:54:09 UTC
Sent 9 Apr 2026, 3:54:20 UTC
Report deadline 14 Apr 2026, 3:54:20 UTC
Received 9 Apr 2026, 16:16:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609799
Run time 3 hours 33 min 1 sec
CPU time 3 hours 33 min 1 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,428.00 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 727.73 MB
Peak swap size 9.94 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:53:38 (19168): wrapper (7.9.26016): starting
14:53:38 (19168): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A11_0.pdb
QB_A02_A11_0.xml
QB_A02_A11.inpcrd
QB_A02_A11_input.yaml
QB_A02_A11.pdb
QB_A02_A11.prmtop
QB_A02_A11_sys.xml
run.bat
run.sh
14:53:39 (19168): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:53:39 (19168): 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
18:16:18 (19168): C:/Windows/system32/cmd.exe exited; CPU time 12781.656250
18:16:18 (19168): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 183329507 bytes.
Dumping objects ->
{3835240} normal block at 0x000001A77AE2CCF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x000001A77AE2CB30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x000001A779144DC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835207} normal block at 0x000001A779144D50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835196} normal block at 0x000001A779145300, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835165} normal block at 0x000001A77AE797F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835154} normal block at 0x000001A7791907E0, 140 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) : {3835151} normal block at 0x000001A77913DAF0, 8 bytes long.
 Data: <   y&#167;   > 00 00 11 79 A7 01 00 00 
{3834550} normal block at 0x000001A77918FA10, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x000001A77913D5A0, 8 bytes long.
 Data: < &#218; y&#167;   > 20 DA 12 79 A7 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001A7791318D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001A77912F3B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000001A779145880, 16 bytes long.
 Data: <hk y&#167;           > 68 6B 14 79 A7 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001A779146410, 16 bytes long.
 Data: <@k y&#167;           > 40 6B 14 79 A7 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001A77913F9C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000001A7791467D0, 16 bytes long.
 Data: < k y&#167;           > 18 6B 14 79 A7 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001A779145B50, 16 bytes long.
 Data: <&#240;j y&#167;           > F0 6A 14 79 A7 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A779146730, 16 bytes long.
 Data: <&#200;j y&#167;           > C8 6A 14 79 A7 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A7791459C0, 16 bytes long.
 Data: <&#160;j y&#167;           > A0 6A 14 79 A7 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A779144C70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000001A779146690, 16 bytes long.
 Data: <h  y&#167;           > 68 04 13 79 A7 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A7791402C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000001A779145B00, 16 bytes long.
 Data: <@  y&#167;           > 40 04 13 79 A7 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A779145D80, 16 bytes long.
 Data: <   y&#167;           > 18 04 13 79 A7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A7791463C0, 16 bytes long.
 Data: <&#240;  y&#167;           > F0 03 13 79 A7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A779145C90, 16 bytes long.
 Data: <&#200;  y&#167;           > C8 03 13 79 A7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A779145970, 16 bytes long.
 Data: <&#160;  y&#167;           > A0 03 13 79 A7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A779146320, 16 bytes long.
 Data: <x  y&#167;           > 78 03 13 79 A7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A77913FF00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000001A779146280, 16 bytes long.
 Data: <P  y&#167;           > 50 03 13 79 A7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A779130350, 320 bytes long.
 Data: < b y&#167;    &#255; y&#167;   > 80 62 14 79 A7 01 00 00 00 FF 13 79 A7 01 00 00 
{278} normal block at 0x000001A7791465F0, 16 bytes long.
 Data: < j y&#167;           > 80 6A 14 79 A7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A779146230, 16 bytes long.
 Data: <Xj y&#167;           > 58 6A 14 79 A7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A77913F960, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000001A779146640, 16 bytes long.
 Data: <0j y&#167;           > 30 6A 14 79 A7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A779140200, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000001A779146780, 16 bytes long.
 Data: <xi y&#167;           > 78 69 14 79 A7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A779146370, 16 bytes long.
 Data: <Pi y&#167;           > 50 69 14 79 A7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A7791461E0, 16 bytes long.
 Data: <(i y&#167;           > 28 69 14 79 A7 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A779146190, 16 bytes long.
 Data: < i y&#167;           > 00 69 14 79 A7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A779146500, 16 bytes long.
 Data: <&#216;h y&#167;           > D8 68 14 79 A7 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A779145BA0, 16 bytes long.
 Data: <&#176;h y&#167;           > B0 68 14 79 A7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A779146140, 16 bytes long.
 Data: <&#160;N y&#167;           > A0 4E 14 79 A7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A779144EA0, 40 bytes long.
 Data: <@a y&#167;   &#240;&#151;&#231;z&#167;   > 40 61 14 79 A7 01 00 00 F0 97 E7 7A A7 01 00 00 
{264} normal block at 0x000001A7791460A0, 16 bytes long.
 Data: < h y&#167;           > 90 68 14 79 A7 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A7791462D0, 16 bytes long.
 Data: <hh y&#167;           > 68 68 14 79 A7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A77913FA20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000001A779146050, 16 bytes long.
 Data: <@h y&#167;           > 40 68 14 79 A7 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A779146840, 992 bytes long.
 Data: <P` y&#167;    &#250; y&#167;   > 50 60 14 79 A7 01 00 00 20 FA 13 79 A7 01 00 00 
{96} normal block at 0x000001A77913F720, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000001A77913DC80, 16 bytes long.
 Data: <&#224;  y&#167;           > E0 00 13 79 A7 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001A7791300E0, 40 bytes long.
 Data: < &#220; y&#167;    &#247; y&#167;   > 80 DC 13 79 A7 01 00 00 20 F7 13 79 A7 01 00 00 
{73} normal block at 0x000001A77913D4B0, 16 bytes long.
 Data: < &#234;&#209; &#247;           > 80 EA D1 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001A77913D640, 16 bytes long.
 Data: <@&#233;&#209; &#247;           > 40 E9 D1 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001A77913D690, 16 bytes long.
 Data: <&#248;W&#206; &#247;           > F8 57 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001A77913DFF0, 16 bytes long.
 Data: <&#216;W&#206; &#247;           > D8 57 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A77913DA00, 16 bytes long.
 Data: <P &#206; &#247;           > 50 04 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A77913D1E0, 16 bytes long.
 Data: <0 &#206; &#247;           > 30 04 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A77913DE60, 16 bytes long.
 Data: <&#224; &#206; &#247;           > E0 02 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A77913D3C0, 16 bytes long.
 Data: <  &#206; &#247;           > 10 04 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A77913D370, 16 bytes long.
 Data: <p &#206; &#247;           > 70 04 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A77913D820, 16 bytes long.
 Data: < &#192;&#204; &#247;           > 18 C0 CC 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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