Task 38582436

Name JNK1_A24_A14_r3_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-3-5-RND7025_0
Workunit 31546750
Created 13 Dec 2025, 4:35:00 UTC
Sent 13 Dec 2025, 4:35:06 UTC
Report deadline 18 Dec 2025, 4:35:06 UTC
Received 13 Dec 2025, 10:19:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 636680
Run time 5 hours 33 min 15 sec
CPU time 5 hours 16 min 26 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,972.68 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 680.43 MB
Peak swap size 8.23 GB
Peak disk usage 3.57 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
05:45:00 (26456): wrapper (7.9.26016): starting
05:45:00 (26456): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A14_0.pdb
QB_A24_A14_0.xml
QB_A24_A14_equil.pdb
QB_A24_A14.inpcrd
QB_A24_A14_input.yaml
QB_A24_A14_mdlambda.pdb
QB_A24_A14_min.pdb
QB_A24_A14_npt.pdb
QB_A24_A14_out_merged_nowater.pdb
QB_A24_A14.pdb
QB_A24_A14.prmtop
QB_A24_A14_sys.xml
QB_A24_A14_therm.pdb
run.bat
run.sh
05:45:19 (26456): Library/usr/bin/tar.exe exited; CPU time 0.062500
05:45:19 (26456): 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 'F:\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 'F:\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
11:17:56 (26456): C:/Windows/system32/cmd.exe exited; CPU time 18985.937500
11:17:56 (26456): called boinc_finish(0)
0 bytes in 0 Free Blocks.
380 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: 417663375 bytes.
Dumping objects ->
{3835286} normal block at 0x0000022C307166B0, 48 bytes long.
 Data: <PATH=F:\Boinc\sl> 50 41 54 48 3D 46 3A 5C 42 6F 69 6E 63 5C 73 6C 
{3835275} normal block at 0x0000022C32476FB0, 32 bytes long.
 Data: <HOME=F:\Boinc\sl> 48 4F 4D 45 3D 46 3A 5C 42 6F 69 6E 63 5C 73 6C 
{3835264} normal block at 0x0000022C32476D70, 32 bytes long.
 Data: <TMP=F:\Boinc\slo> 54 4D 50 3D 46 3A 5C 42 6F 69 6E 63 5C 73 6C 6F 
{3835253} normal block at 0x0000022C324758D0, 32 bytes long.
 Data: <TEMP=F:\Boinc\sl> 54 45 4D 50 3D 46 3A 5C 42 6F 69 6E 63 5C 73 6C 
{3835242} normal block at 0x0000022C324762F0, 32 bytes long.
 Data: <TMPDIR=F:\Boinc\> 54 4D 50 44 49 52 3D 46 3A 5C 42 6F 69 6E 63 5C 
{3835211} normal block at 0x0000022C30716800, 48 bytes long.
 Data: <PATH=F:\Boinc\sl> 50 41 54 48 3D 46 3A 5C 42 6F 69 6E 63 5C 73 6C 
{3835200} normal block at 0x0000022C32440A00, 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) : {3835197} normal block at 0x0000022C3070E2F0, 8 bytes long.
 Data: <  l0,   > 00 00 6C 30 2C 02 00 00 
{3834572} normal block at 0x0000022C32440B60, 102 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 0x0000022C3070E200, 8 bytes long.
 Data: <0fH2,   > 30 66 48 32 2C 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000022C30700DC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000022C30702C20, 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 0x0000022C30717780, 16 bytes long.
 Data: <&#248;~q0,           > F8 7E 71 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000022C307175F0, 16 bytes long.
 Data: <&#208;~q0,           > D0 7E 71 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000022C30710CC0, 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 0x0000022C30717050, 16 bytes long.
 Data: <&#168;~q0,           > A8 7E 71 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000022C30717730, 16 bytes long.
 Data: < ~q0,           > 80 7E 71 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022C30717280, 16 bytes long.
 Data: <X~q0,           > 58 7E 71 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022C30717000, 16 bytes long.
 Data: <0~q0,           > 30 7E 71 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022C307162C0, 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 0x0000022C307175A0, 16 bytes long.
 Data: < !q0,           > 98 21 71 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022C30710D80, 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 0x0000022C30717550, 16 bytes long.
 Data: <p!q0,           > 70 21 71 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022C30716C90, 16 bytes long.
 Data: <H!q0,           > 48 21 71 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022C30716F60, 16 bytes long.
 Data: < !q0,           > 20 21 71 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022C30717410, 16 bytes long.
 Data: <&#248; q0,           > F8 20 71 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022C30717230, 16 bytes long.
 Data: <&#208; q0,           > D0 20 71 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022C30716BF0, 16 bytes long.
 Data: <&#168; q0,           > A8 20 71 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022C30710F60, 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 0x0000022C30717690, 16 bytes long.
 Data: <  q0,           > 80 20 71 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022C30712080, 320 bytes long.
 Data: < vq0,   ` q0,   > 90 76 71 30 2C 02 00 00 60 0F 71 30 2C 02 00 00 
{278} normal block at 0x0000022C307170F0, 16 bytes long.
 Data: < ~q0,           > 10 7E 71 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022C307171E0, 16 bytes long.
 Data: <&#232;}q0,           > E8 7D 71 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022C30711080, 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 0x0000022C30716BA0, 16 bytes long.
 Data: <&#192;}q0,           > C0 7D 71 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022C307107E0, 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 0x0000022C30716D30, 16 bytes long.
 Data: < }q0,           > 08 7D 71 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022C30717320, 16 bytes long.
 Data: <&#224;|q0,           > E0 7C 71 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022C30716E20, 16 bytes long.
 Data: <&#184;|q0,           > B8 7C 71 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022C307170A0, 16 bytes long.
 Data: < |q0,           > 90 7C 71 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022C30716A60, 16 bytes long.
 Data: <h|q0,           > 68 7C 71 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022C30717910, 16 bytes long.
 Data: <@|q0,           > 40 7C 71 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022C30717190, 16 bytes long.
 Data: < gq0,           > 90 67 71 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022C30716790, 40 bytes long.
 Data: < qq0,    hq0,   > 90 71 71 30 2C 02 00 00 00 68 71 30 2C 02 00 00 
{264} normal block at 0x0000022C30716B50, 16 bytes long.
 Data: < |q0,           > 20 7C 71 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022C30716B00, 16 bytes long.
 Data: <&#248;{q0,           > F8 7B 71 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022C30710720, 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 0x0000022C307179B0, 16 bytes long.
 Data: <&#208;{q0,           > D0 7B 71 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022C30717BD0, 992 bytes long.
 Data: <&#176;yq0,     q0,   > B0 79 71 30 2C 02 00 00 20 07 71 30 2C 02 00 00 
{96} normal block at 0x0000022C30710E40, 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 0x0000022C3070E2A0, 16 bytes long.
 Data: < &#198;o0,           > 00 C6 6F 30 2C 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000022C306FC600, 40 bytes long.
 Data: <&#160;&#226;p0,   @ q0,   > A0 E2 70 30 2C 02 00 00 40 0E 71 30 2C 02 00 00 
{73} normal block at 0x0000022C3070EA20, 16 bytes long.
 Data: < &#234;&#242;(&#246;           > 80 EA F2 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000022C3070E610, 16 bytes long.
 Data: <@&#233;&#242;(&#246;           > 40 E9 F2 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000022C3070E930, 16 bytes long.
 Data: <&#248;W&#239;(&#246;           > F8 57 EF 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000022C3070E750, 16 bytes long.
 Data: <&#216;W&#239;(&#246;           > D8 57 EF 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000022C3070ED90, 16 bytes long.
 Data: <P &#239;(&#246;           > 50 04 EF 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022C3070EDE0, 16 bytes long.
 Data: <0 &#239;(&#246;           > 30 04 EF 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022C3070E7F0, 16 bytes long.
 Data: <&#224; &#239;(&#246;           > E0 02 EF 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022C3070EC50, 16 bytes long.
 Data: <  &#239;(&#246;           > 10 04 EF 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022C3070E980, 16 bytes long.
 Data: <p &#239;(&#246;           > 70 04 EF 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022C3070EF20, 16 bytes long.
 Data: < &#192;&#237;(&#246;           > 18 C0 ED 28 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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