Task 38580911

Name JNK1_A10_A05_r3_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-1-5-RND8947_0
Workunit 31545488
Created 12 Dec 2025, 5:23:22 UTC
Sent 12 Dec 2025, 5:23:23 UTC
Report deadline 17 Dec 2025, 5:23:23 UTC
Received 12 Dec 2025, 16:32:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628467
Run time 11 hours 3 min 53 sec
CPU time 10 hours 43 min 16 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,212.35 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 717.33 MB
Peak swap size 12.88 GB
Peak disk usage 3.56 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
21:27:22 (17316): wrapper (7.9.26016): starting
21:27:22 (17316): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A05_0.pdb
QB_A10_A05_0.xml
QB_A10_A05_equil.pdb
QB_A10_A05.inpcrd
QB_A10_A05_input.yaml
QB_A10_A05_mdlambda.pdb
QB_A10_A05_min.pdb
QB_A10_A05_npt.pdb
QB_A10_A05.pdb
QB_A10_A05.prmtop
QB_A10_A05_sys.xml
QB_A10_A05_therm.pdb
run.bat
run.sh
21:27:24 (17316): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:27:24 (17316): 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\3\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\3\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
08:30:42 (17316): C:/Windows/system32/cmd.exe exited; CPU time 38596.265625
08:30:42 (17316): 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: 574950069 bytes.
Dumping objects ->
{3835333} normal block at 0x000001C47722D060, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835322} normal block at 0x000001C475524DB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835311} normal block at 0x000001C475524D40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835300} normal block at 0x000001C475524CD0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835289} normal block at 0x000001C475524BF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835258} normal block at 0x000001C477274720, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835247} normal block at 0x000001C477223240, 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) : {3835244} normal block at 0x000001C47551D7A0, 8 bytes long.
 Data: <  &#180;u&#196;   > 00 00 B4 75 C4 01 00 00 
{3834596} normal block at 0x000001C4772234A0, 235 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 0x000001C47551DB10, 8 bytes long.
 Data: <&#160;&#213;Pu&#196;   > A0 D5 50 75 C4 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001C475510E90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001C475512410, 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 0x000001C4755257B0, 16 bytes long.
 Data: < fRu&#196;           > 88 66 52 75 C4 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C475525940, 16 bytes long.
 Data: <`fRu&#196;           > 60 66 52 75 C4 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C475521650, 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 0x000001C475525E90, 16 bytes long.
 Data: <8fRu&#196;           > 38 66 52 75 C4 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C4755253A0, 16 bytes long.
 Data: < fRu&#196;           > 10 66 52 75 C4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C4755261B0, 16 bytes long.
 Data: <&#232;eRu&#196;           > E8 65 52 75 C4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C475525A80, 16 bytes long.
 Data: <&#192;eRu&#196;           > C0 65 52 75 C4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C475524E20, 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 0x000001C4755258A0, 16 bytes long.
 Data: <x&#191;Pu&#196;           > 78 BF 50 75 C4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C475521530, 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 0x000001C475525990, 16 bytes long.
 Data: <P&#191;Pu&#196;           > 50 BF 50 75 C4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C475525A30, 16 bytes long.
 Data: <(&#191;Pu&#196;           > 28 BF 50 75 C4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C475525FD0, 16 bytes long.
 Data: < &#191;Pu&#196;           > 00 BF 50 75 C4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C475525490, 16 bytes long.
 Data: <&#216;&#190;Pu&#196;           > D8 BE 50 75 C4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C475525D00, 16 bytes long.
 Data: <&#176;&#190;Pu&#196;           > B0 BE 50 75 C4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C4755262A0, 16 bytes long.
 Data: < &#190;Pu&#196;           > 88 BE 50 75 C4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C475521110, 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 0x000001C475526070, 16 bytes long.
 Data: <`&#190;Pu&#196;           > 60 BE 50 75 C4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C47550BE60, 320 bytes long.
 Data: <p`Ru&#196;     Ru&#196;   > 70 60 52 75 C4 01 00 00 10 11 52 75 C4 01 00 00 
{275} normal block at 0x000001C475525C60, 16 bytes long.
 Data: <&#160;eRu&#196;           > A0 65 52 75 C4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C475525F80, 16 bytes long.
 Data: <xeRu&#196;           > 78 65 52 75 C4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C4755213B0, 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 0x000001C4755258F0, 16 bytes long.
 Data: <PeRu&#196;           > 50 65 52 75 C4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C4755212F0, 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 0x000001C475526110, 16 bytes long.
 Data: < dRu&#196;           > 98 64 52 75 C4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C475525530, 16 bytes long.
 Data: <pdRu&#196;           > 70 64 52 75 C4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C475526020, 16 bytes long.
 Data: <HdRu&#196;           > 48 64 52 75 C4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C475525CB0, 16 bytes long.
 Data: < dRu&#196;           > 20 64 52 75 C4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C475526160, 16 bytes long.
 Data: <&#248;cRu&#196;           > F8 63 52 75 C4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C475525760, 16 bytes long.
 Data: <&#208;cRu&#196;           > D0 63 52 75 C4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C475526250, 16 bytes long.
 Data: <&#224;HRu&#196;           > E0 48 52 75 C4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C4755248E0, 40 bytes long.
 Data: <PbRu&#196;    G'w&#196;   > 50 62 52 75 C4 01 00 00 20 47 27 77 C4 01 00 00 
{261} normal block at 0x000001C4755260C0, 16 bytes long.
 Data: <&#176;cRu&#196;           > B0 63 52 75 C4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C475525710, 16 bytes long.
 Data: < cRu&#196;           > 88 63 52 75 C4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C475521290, 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 0x000001C4755253F0, 16 bytes long.
 Data: <`cRu&#196;           > 60 63 52 75 C4 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001C475526360, 992 bytes long.
 Data: <&#240;SRu&#196;     Ru&#196;   > F0 53 52 75 C4 01 00 00 90 12 52 75 C4 01 00 00 
{93} normal block at 0x000001C475520C30, 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 0x000001C47551DAC0, 16 bytes long.
 Data: < &#197;Pu&#196;           > 20 C5 50 75 C4 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001C47550C520, 40 bytes long.
 Data: <&#192;&#218;Qu&#196;   0 Ru&#196;   > C0 DA 51 75 C4 01 00 00 30 0C 52 75 C4 01 00 00 
{70} normal block at 0x000001C47551CF80, 16 bytes long.
 Data: < &#234;&#159;&#209;&#247;           > 80 EA 9F D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C47551D700, 16 bytes long.
 Data: <@&#233;&#159;&#209;&#247;           > 40 E9 9F D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C47551D070, 16 bytes long.
 Data: <&#248;W&#156;&#209;&#247;           > F8 57 9C D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C47551DA70, 16 bytes long.
 Data: <&#216;W&#156;&#209;&#247;           > D8 57 9C D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C47551DD40, 16 bytes long.
 Data: <P &#156;&#209;&#247;           > 50 04 9C D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C47551D250, 16 bytes long.
 Data: <0 &#156;&#209;&#247;           > 30 04 9C D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C47551D980, 16 bytes long.
 Data: <&#224; &#156;&#209;&#247;           > E0 02 9C D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C47551D5C0, 16 bytes long.
 Data: <  &#156;&#209;&#247;           > 10 04 9C D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C47551D930, 16 bytes long.
 Data: <p &#156;&#209;&#247;           > 70 04 9C D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C47551D660, 16 bytes long.
 Data: < &#192;&#154;&#209;&#247;           > 18 C0 9A D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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