Task 38602984

Name JNK1_A13_A06_r0_4-QUICO_ATM_GAFF2_NAGL_JNK1-1-6-RND3084_1
Workunit 31555374
Created 10 Apr 2026, 10:12:18 UTC
Sent 10 Apr 2026, 10:12:22 UTC
Report deadline 15 Apr 2026, 10:12:22 UTC
Received 10 Apr 2026, 18:29:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609799
Run time 3 hours 39 min 5 sec
CPU time 3 hours 39 min 5 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 737.32 MB
Peak swap size 9.98 GB
Peak disk usage 3.09 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
17:00:03 (2804): wrapper (7.9.26016): starting
17:00:03 (2804): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A06_0.pdb
QB_A13_A06_0.xml
QB_A13_A06.inpcrd
QB_A13_A06_input.yaml
QB_A13_A06.pdb
QB_A13_A06.prmtop
QB_A13_A06_sys.xml
run.bat
run.sh
17:00:05 (2804): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:00:05 (2804): 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
20:29:20 (2804): C:/Windows/system32/cmd.exe exited; CPU time 13145.625000
20:29:20 (2804): 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: 186397399 bytes.
Dumping objects ->
{3835240} normal block at 0x0000018477F5DDD0, 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 0x0000018477F5D900, 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 0x0000018476215090, 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 0x0000018476214F40, 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 0x0000018476215560, 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 0x0000018477EC9EB0, 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 0x000001847626CDC0, 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 0x000001847620DA10, 8 bytes long.
 Data: <  xv&#132;   > 00 00 78 76 84 01 00 00 
{3834550} normal block at 0x000001847626D920, 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 0x000001847620D380, 8 bytes long.
 Data: < &#218; v&#132;   > 20 DA 1F 76 84 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000018476200C90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000018476201F80, 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 0x0000018476215ED0, 16 bytes long.
 Data: <8j!v&#132;           > 38 6A 21 76 84 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000018476216510, 16 bytes long.
 Data: < j!v&#132;           > 10 6A 21 76 84 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001847620F9B0, 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 0x00000184762162E0, 16 bytes long.
 Data: <&#232;i!v&#132;           > E8 69 21 76 84 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000018476215B60, 16 bytes long.
 Data: <&#192;i!v&#132;           > C0 69 21 76 84 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000018476215B10, 16 bytes long.
 Data: < i!v&#132;           > 98 69 21 76 84 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000018476215FC0, 16 bytes long.
 Data: <pi!v&#132;           > 70 69 21 76 84 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000018476215250, 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 0x0000018476215A70, 16 bytes long.
 Data: < &#249; v&#132;           > 88 F9 1F 76 84 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001847620FCB0, 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 0x0000018476216420, 16 bytes long.
 Data: <`&#249; v&#132;           > 60 F9 1F 76 84 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000018476215F20, 16 bytes long.
 Data: <8&#249; v&#132;           > 38 F9 1F 76 84 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000018476215A20, 16 bytes long.
 Data: < &#249; v&#132;           > 10 F9 1F 76 84 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000184762158E0, 16 bytes long.
 Data: <&#232;&#248; v&#132;           > E8 F8 1F 76 84 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018476216150, 16 bytes long.
 Data: <&#192;&#248; v&#132;           > C0 F8 1F 76 84 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018476215980, 16 bytes long.
 Data: < &#248; v&#132;           > 98 F8 1F 76 84 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001847620F590, 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 0x0000018476215E80, 16 bytes long.
 Data: <p&#248; v&#132;           > 70 F8 1F 76 84 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000184761FF870, 320 bytes long.
 Data: < ^!v&#132;    &#245; v&#132;   > 80 5E 21 76 84 01 00 00 90 F5 20 76 84 01 00 00 
{278} normal block at 0x0000018476216290, 16 bytes long.
 Data: <Pi!v&#132;           > 50 69 21 76 84 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000018476215890, 16 bytes long.
 Data: <(i!v&#132;           > 28 69 21 76 84 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018476210190, 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 0x0000018476215750, 16 bytes long.
 Data: < i!v&#132;           > 00 69 21 76 84 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018476210070, 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 0x0000018476215F70, 16 bytes long.
 Data: <Hh!v&#132;           > 48 68 21 76 84 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000184762163D0, 16 bytes long.
 Data: < h!v&#132;           > 20 68 21 76 84 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018476215DE0, 16 bytes long.
 Data: <&#248;g!v&#132;           > F8 67 21 76 84 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000018476216560, 16 bytes long.
 Data: <&#208;g!v&#132;           > D0 67 21 76 84 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018476215C50, 16 bytes long.
 Data: <&#168;g!v&#132;           > A8 67 21 76 84 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018476215D90, 16 bytes long.
 Data: < g!v&#132;           > 80 67 21 76 84 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018476215AC0, 16 bytes long.
 Data: <pQ!v&#132;           > 70 51 21 76 84 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018476215170, 40 bytes long.
 Data: <&#192;Z!v&#132;   &#176;&#158;&#236;w&#132;   > C0 5A 21 76 84 01 00 00 B0 9E EC 77 84 01 00 00 
{264} normal block at 0x0000018476216010, 16 bytes long.
 Data: <`g!v&#132;           > 60 67 21 76 84 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000018476215D40, 16 bytes long.
 Data: <8g!v&#132;           > 38 67 21 76 84 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001847620F710, 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 0x00000184762159D0, 16 bytes long.
 Data: < g!v&#132;           > 10 67 21 76 84 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000018476216710, 992 bytes long.
 Data: <&#208;Y!v&#132;    &#247; v&#132;   > D0 59 21 76 84 01 00 00 10 F7 20 76 84 01 00 00 
{96} normal block at 0x000001847620F6B0, 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 0x000001847620D7E0, 16 bytes long.
 Data: <p&#245; v&#132;           > 70 F5 1F 76 84 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x00000184761FF570, 40 bytes long.
 Data: <&#224;&#215; v&#132;   &#176;&#246; v&#132;   > E0 D7 20 76 84 01 00 00 B0 F6 20 76 84 01 00 00 
{73} normal block at 0x000001847620D3D0, 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 0x000001847620DBF0, 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 0x000001847620D740, 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 0x000001847620DDD0, 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 0x000001847620D470, 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 0x000001847620DB50, 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 0x000001847620DF10, 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 0x000001847620D060, 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 0x000001847620DFB0, 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 0x000001847620D150, 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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