Task 38602002

Name JNK1_A02_A11_r0_5-QUICO_ATM_GAFF2_NAGL_JNK1-2-6-RND0802_2
Workunit 31556475
Created 9 Apr 2026, 20:14:56 UTC
Sent 9 Apr 2026, 20:15:00 UTC
Report deadline 14 Apr 2026, 20:15:00 UTC
Received 10 Apr 2026, 1:15:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 610687
Run time 4 hours 53 min 23 sec
CPU time 4 hours 53 min 13 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 32,264.91 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 732.18 MB
Peak swap size 12.94 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
23:22:29 (2296): wrapper (7.9.26016): starting
23:22:29 (2296): 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
23:22:32 (2296): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:22:32 (2296): 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
04:15:02 (2296): C:/Windows/system32/cmd.exe exited; CPU time 17593.859375
04:15:02 (2296): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 290550001 bytes.
Dumping objects ->
{3835299} normal block at 0x00000129D392CAC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835288} normal block at 0x00000129D392C970, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835277} normal block at 0x00000129D392C820, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835266} normal block at 0x00000129D392C890, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835255} normal block at 0x00000129D392C7B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835224} normal block at 0x00000129D5779C10, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835211} normal block at 0x00000129D38FE560, 8 bytes long.
 Data: <  &#251;&#211;)   > 00 00 FB D3 29 01 00 00 
{3833963} normal block at 0x00000129D38FDC00, 8 bytes long.
 Data: <&#208;  &#211;)   > D0 1A 8F D3 29 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000129D38F5AD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000129D38F4A80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x00000129D39098F0, 16 bytes long.
 Data: <&#184;&#163; &#211;)           > B8 A3 90 D3 29 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000129D39098A0, 16 bytes long.
 Data: < &#163; &#211;)           > 90 A3 90 D3 29 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000129D3904CD0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x00000129D3909E90, 16 bytes long.
 Data: <h&#163; &#211;)           > 68 A3 90 D3 29 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000129D3909F30, 16 bytes long.
 Data: <@&#163; &#211;)           > 40 A3 90 D3 29 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000129D3909E40, 16 bytes long.
 Data: < &#163; &#211;)           > 18 A3 90 D3 29 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000129D3909B20, 16 bytes long.
 Data: <&#240;&#162; &#211;)           > F0 A2 90 D3 29 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000129D3903380, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x00000129D39090D0, 16 bytes long.
 Data: <&#248;&#232;&#142;&#211;)           > F8 E8 8E D3 29 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000129D3904AF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x00000129D3909940, 16 bytes long.
 Data: <&#208;&#232;&#142;&#211;)           > D0 E8 8E D3 29 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000129D3909850, 16 bytes long.
 Data: <&#168;&#232;&#142;&#211;)           > A8 E8 8E D3 29 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000129D3909800, 16 bytes long.
 Data: < &#232;&#142;&#211;)           > 80 E8 8E D3 29 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000129D3909760, 16 bytes long.
 Data: <X&#232;&#142;&#211;)           > 58 E8 8E D3 29 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000129D3909620, 16 bytes long.
 Data: <0&#232;&#142;&#211;)           > 30 E8 8E D3 29 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000129D3909D00, 16 bytes long.
 Data: < &#232;&#142;&#211;)           > 08 E8 8E D3 29 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000129D3904FD0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x00000129D3909DF0, 16 bytes long.
 Data: <&#224;&#231;&#142;&#211;)           > E0 E7 8E D3 29 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000129D38EE7E0, 320 bytes long.
 Data: <&#240;  &#211;)   &#208;O &#211;)   > F0 9D 90 D3 29 01 00 00 D0 4F 90 D3 29 01 00 00 
{277} normal block at 0x00000129D3909710, 16 bytes long.
 Data: <&#208;&#162; &#211;)           > D0 A2 90 D3 29 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000129D3909580, 16 bytes long.
 Data: <&#168;&#162; &#211;)           > A8 A2 90 D3 29 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000129D3904C70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x00000129D3909170, 16 bytes long.
 Data: < &#162; &#211;)           > 80 A2 90 D3 29 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000129D39046D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x00000129D3909C60, 16 bytes long.
 Data: <&#200;&#161; &#211;)           > C8 A1 90 D3 29 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000129D3909A80, 16 bytes long.
 Data: <&#160;&#161; &#211;)           > A0 A1 90 D3 29 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000129D3909530, 16 bytes long.
 Data: <x&#161; &#211;)           > 78 A1 90 D3 29 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000129D39093A0, 16 bytes long.
 Data: <P&#161; &#211;)           > 50 A1 90 D3 29 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000129D3909FD0, 16 bytes long.
 Data: <(&#161; &#211;)           > 28 A1 90 D3 29 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000129D3909CB0, 16 bytes long.
 Data: < &#161; &#211;)           > 00 A1 90 D3 29 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000129D3909990, 16 bytes long.
 Data: <&#208;4 &#211;)           > D0 34 90 D3 29 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000129D39034D0, 40 bytes long.
 Data: <   &#211;)    &#156;w&#213;)   > 90 99 90 D3 29 01 00 00 10 9C 77 D5 29 01 00 00 
{263} normal block at 0x00000129D39094E0, 16 bytes long.
 Data: <&#224;&#160; &#211;)           > E0 A0 90 D3 29 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000129D3909DA0, 16 bytes long.
 Data: <&#184;&#160; &#211;)           > B8 A0 90 D3 29 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000129D3904B50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x00000129D3909C10, 16 bytes long.
 Data: < &#160; &#211;)           > 90 A0 90 D3 29 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000129D390A090, 992 bytes long.
 Data: < &#156; &#211;)   PK &#211;)   > 10 9C 90 D3 29 01 00 00 50 4B 90 D3 29 01 00 00 
{95} normal block at 0x00000129D39053F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x00000129D38FE8D0, 16 bytes long.
 Data: <&#240;3 &#211;)           > F0 33 90 D3 29 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000129D39033F0, 40 bytes long.
 Data: <&#208;&#232; &#211;)   &#240;S &#211;)   > D0 E8 8F D3 29 01 00 00 F0 53 90 D3 29 01 00 00 
{72} normal block at 0x00000129D38FE100, 16 bytes long.
 Data: < &#234;&#199;&#209;&#247;           > 80 EA C7 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000129D38FDE80, 16 bytes long.
 Data: <@&#233;&#199;&#209;&#247;           > 40 E9 C7 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000129D38FE6A0, 16 bytes long.
 Data: <&#248;W&#196;&#209;&#247;           > F8 57 C4 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000129D38FDC50, 16 bytes long.
 Data: <&#216;W&#196;&#209;&#247;           > D8 57 C4 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000129D38FDFC0, 16 bytes long.
 Data: <P &#196;&#209;&#247;           > 50 04 C4 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000129D38FDBB0, 16 bytes long.
 Data: <0 &#196;&#209;&#247;           > 30 04 C4 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000129D38FE4C0, 16 bytes long.
 Data: <&#224; &#196;&#209;&#247;           > E0 02 C4 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000129D38FE3D0, 16 bytes long.
 Data: <  &#196;&#209;&#247;           > 10 04 C4 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000129D38FE7E0, 16 bytes long.
 Data: <p &#196;&#209;&#247;           > 70 04 C4 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000129D38FE0B0, 16 bytes long.
 Data: < &#192;&#194;&#209;&#247;           > 18 C0 C2 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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