Task 38582633

Name JNK1_A34_A12_r4_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-0-5-RND0597_3
Workunit 31545255
Created 13 Dec 2025, 8:39:22 UTC
Sent 13 Dec 2025, 8:39:26 UTC
Report deadline 18 Dec 2025, 8:39:26 UTC
Received 17 Dec 2025, 18:34:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629274
Run time 3 days 0 hours 51 min 31 sec
CPU time 1 days 16 hours 19 min 28 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,050.13 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 678.07 MB
Peak swap size 5.23 GB
Peak disk usage 3.51 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
00:42:23 (1796): wrapper (7.9.26016): starting
00:42:23 (1796): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_equil.pdb
QB_A34_A12.inpcrd
QB_A34_A12_input.yaml
QB_A34_A12_mdlambda.pdb
QB_A34_A12_min.pdb
QB_A34_A12_npt.pdb
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
QB_A34_A12_therm.pdb
run.bat
run.sh
00:42:26 (1796): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:42:26 (1796): 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\12\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\12\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
01:31:47 (1796): C:/Windows/system32/cmd.exe exited; CPU time 145168.031250
01:31:47 (1796): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 3328458703 bytes.
Dumping objects ->
{3835306} normal block at 0x0000021B5468D8F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835295} normal block at 0x0000021B529B4740, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835284} normal block at 0x0000021B529B46D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835273} normal block at 0x0000021B529B49E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835262} normal block at 0x0000021B529B4890, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835231} normal block at 0x0000021B546DA400, 64 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 0x0000021B52A1A970, 141 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) : {3835217} normal block at 0x0000021B529AD620, 8 bytes long.
 Data: <  &#236;R    > 00 00 EC 52 1B 02 00 00 
{3834572} normal block at 0x0000021B52A1A630, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x0000021B529AD4E0, 8 bytes long.
 Data: < &#213; R    > 00 D5 99 52 1B 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000021B529A0B70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021B529A19E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000021B529B60D0, 16 bytes long.
 Data: <Xe&#155;R            > 58 65 9B 52 1B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021B529B6030, 16 bytes long.
 Data: <0e&#155;R            > 30 65 9B 52 1B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021B529B1220, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000021B529B56D0, 16 bytes long.
 Data: < e&#155;R            > 08 65 9B 52 1B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021B529B5C20, 16 bytes long.
 Data: <&#224;d&#155;R            > E0 64 9B 52 1B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021B529B54F0, 16 bytes long.
 Data: <&#184;d&#155;R            > B8 64 9B 52 1B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021B529B59F0, 16 bytes long.
 Data: < d&#155;R            > 90 64 9B 52 1B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021B529B4A50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000021B529B5FE0, 16 bytes long.
 Data: <&#184;&#178; R            > B8 B2 99 52 1B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021B529B0AA0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000021B529B54A0, 16 bytes long.
 Data: < &#178; R            > 90 B2 99 52 1B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021B529B5680, 16 bytes long.
 Data: <h&#178; R            > 68 B2 99 52 1B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021B529B5D60, 16 bytes long.
 Data: <@&#178; R            > 40 B2 99 52 1B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021B529B5450, 16 bytes long.
 Data: < &#178; R            > 18 B2 99 52 1B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021B529B5BD0, 16 bytes long.
 Data: <&#240;&#177; R            > F0 B1 99 52 1B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021B529B5B80, 16 bytes long.
 Data: <&#200;&#177; R            > C8 B1 99 52 1B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021B529B1580, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000021B529B5C70, 16 bytes long.
 Data: <&#160;&#177; R            > A0 B1 99 52 1B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021B5299B1A0, 320 bytes long.
 Data: <p\&#155;R      &#155;R    > 70 5C 9B 52 1B 02 00 00 80 15 9B 52 1B 02 00 00 
{274} normal block at 0x0000021B529B5F90, 16 bytes long.
 Data: <pd&#155;R            > 70 64 9B 52 1B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021B529B5D10, 16 bytes long.
 Data: <Hd&#155;R            > 48 64 9B 52 1B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021B529B1340, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000021B529B5810, 16 bytes long.
 Data: < d&#155;R            > 20 64 9B 52 1B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021B529B0A40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000021B529B5400, 16 bytes long.
 Data: <hc&#155;R            > 68 63 9B 52 1B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021B529B5360, 16 bytes long.
 Data: <@c&#155;R            > 40 63 9B 52 1B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021B529B5EF0, 16 bytes long.
 Data: < c&#155;R            > 18 63 9B 52 1B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021B529B5310, 16 bytes long.
 Data: <&#240;b&#155;R            > F0 62 9B 52 1B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021B529B52C0, 16 bytes long.
 Data: <&#200;b&#155;R            > C8 62 9B 52 1B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021B529B53B0, 16 bytes long.
 Data: <&#160;b&#155;R            > A0 62 9B 52 1B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021B529B5DB0, 16 bytes long.
 Data: <0K&#155;R            > 30 4B 9B 52 1B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021B529B4B30, 40 bytes long.
 Data: <&#176;]&#155;R     &#164;mT    > B0 5D 9B 52 1B 02 00 00 00 A4 6D 54 1B 02 00 00 
{260} normal block at 0x0000021B529B55E0, 16 bytes long.
 Data: < b&#155;R            > 80 62 9B 52 1B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021B529B5B30, 16 bytes long.
 Data: <Xb&#155;R            > 58 62 9B 52 1B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021B529B1280, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000021B529B5590, 16 bytes long.
 Data: <0b&#155;R            > 30 62 9B 52 1B 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000021B529B6230, 992 bytes long.
 Data: < U&#155;R      &#155;R    > 90 55 9B 52 1B 02 00 00 80 12 9B 52 1B 02 00 00 
{92} normal block at 0x0000021B529B1040, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000021B529AD7B0, 16 bytes long.
 Data: < &#196; R            > 00 C4 99 52 1B 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000021B5299C400, 40 bytes long.
 Data: <&#176;&#215;&#154;R    @ &#155;R    > B0 D7 9A 52 1B 02 00 00 40 10 9B 52 1B 02 00 00 
{69} normal block at 0x0000021B529ADC60, 16 bytes long.
 Data: < &#234; =&#247;           > 80 EA 20 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021B529ADDA0, 16 bytes long.
 Data: <@&#233; =&#247;           > 40 E9 20 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021B529AD6C0, 16 bytes long.
 Data: <&#248;W =&#247;           > F8 57 1D 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021B529AD940, 16 bytes long.
 Data: <&#216;W =&#247;           > D8 57 1D 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021B529AD530, 16 bytes long.
 Data: <P  =&#247;           > 50 04 1D 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021B529ADB20, 16 bytes long.
 Data: <0  =&#247;           > 30 04 1D 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021B529AD8F0, 16 bytes long.
 Data: <&#224;  =&#247;           > E0 02 1D 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021B529AD030, 16 bytes long.
 Data: <   =&#247;           > 10 04 1D 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021B529ADE40, 16 bytes long.
 Data: <p  =&#247;           > 70 04 1D 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000021B529AD300, 16 bytes long.
 Data: < &#192; =&#247;           > 18 C0 1B 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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