Task 38626830

Name JNK1_RE_A02_A08_r0_2-QUICO_ATM_GAFF2_NAGL_JNK1_RE-0-6-RND2392_0
Workunit 31576874
Created 24 Apr 2026, 10:29:39 UTC
Sent 24 Apr 2026, 10:51:37 UTC
Report deadline 29 Apr 2026, 10:51:37 UTC
Received 24 Apr 2026, 17:27:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 583368
Run time 6 hours 36 min 14 sec
CPU time 6 hours 42 min 45 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,958.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 663.73 MB
Peak swap size 9.86 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
12:52:57 (20980): wrapper (7.9.26016): starting
12:52:57 (20980): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A08_0.pdb
QB_A02_A08_0.xml
QB_A02_A08.inpcrd
QB_A02_A08_input.yaml
QB_A02_A08.pdb
QB_A02_A08.prmtop
QB_A02_A08_sys.xml
run.bat
run.sh
12:52:58 (20980): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:52:58 (20980): 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 'D:\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 'D:\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
19:27:10 (20980): C:/Windows/system32/cmd.exe exited; CPU time 24165.250000
19:27:10 (20980): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 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: 405435335 bytes.
Dumping objects ->
{3835297} normal block at 0x0000025582EBD3E0, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835286} normal block at 0x0000025582EBC730, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835275} normal block at 0x0000025582EBD290, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835264} normal block at 0x00000255811300D0, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835253} normal block at 0x00000255811306F0, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835222} normal block at 0x0000025582F098B0, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x0000025582F1F360, 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) : {3835208} normal block at 0x000002558112D520, 8 bytes long.
 Data: <  &#221;&#130;U   > 00 00 DD 82 55 02 00 00 
{3834567} normal block at 0x0000025582F1F2B0, 102 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 0x000002558112DDE0, 8 bytes long.
 Data: < &#215;  U   > 10 D7 11 81 55 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000025581121D40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002558111F760, 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 0x00000255811364E0, 16 bytes long.
 Data: <&#184;i  U           > B8 69 13 81 55 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000025581135EA0, 16 bytes long.
 Data: < i  U           > 90 69 13 81 55 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000255811313A0, 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 0x0000025581136260, 16 bytes long.
 Data: <hi  U           > 68 69 13 81 55 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025581136210, 16 bytes long.
 Data: <@i  U           > 40 69 13 81 55 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025581136530, 16 bytes long.
 Data: < i  U           > 18 69 13 81 55 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025581135E50, 16 bytes long.
 Data: <&#240;h  U           > F0 68 13 81 55 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025581130370, 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 0x0000025581136030, 16 bytes long.
 Data: <X   U           > 58 01 12 81 55 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025581131880, 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 0x0000025581135F90, 16 bytes long.
 Data: <0   U           > 30 01 12 81 55 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025581136300, 16 bytes long.
 Data: <    U           > 08 01 12 81 55 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025581135C20, 16 bytes long.
 Data: <&#224;   U           > E0 00 12 81 55 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000255811362B0, 16 bytes long.
 Data: <&#184;   U           > B8 00 12 81 55 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025581135FE0, 16 bytes long.
 Data: <    U           > 90 00 12 81 55 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025581135950, 16 bytes long.
 Data: <h   U           > 68 00 12 81 55 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025581130D40, 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 0x00000255811356D0, 16 bytes long.
 Data: <@   U           > 40 00 12 81 55 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025581120040, 320 bytes long.
 Data: <&#208;V  U   @   U   > D0 56 13 81 55 02 00 00 40 0D 13 81 55 02 00 00 
{275} normal block at 0x0000025581136490, 16 bytes long.
 Data: <&#208;h  U           > D0 68 13 81 55 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025581135C70, 16 bytes long.
 Data: <&#168;h  U           > A8 68 13 81 55 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025581130B60, 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 0x0000025581135BD0, 16 bytes long.
 Data: < h  U           > 80 68 13 81 55 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025581130AA0, 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 0x0000025581135E00, 16 bytes long.
 Data: <&#200;g  U           > C8 67 13 81 55 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025581135A40, 16 bytes long.
 Data: <&#160;g  U           > A0 67 13 81 55 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000255811363F0, 16 bytes long.
 Data: <xg  U           > 78 67 13 81 55 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000255811361C0, 16 bytes long.
 Data: <Pg  U           > 50 67 13 81 55 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025581135900, 16 bytes long.
 Data: <(g  U           > 28 67 13 81 55 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025581136580, 16 bytes long.
 Data: < g  U           > 00 67 13 81 55 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025581135EF0, 16 bytes long.
 Data: <&#176;   U           > B0 01 13 81 55 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000255811301B0, 40 bytes long.
 Data: <&#240;^  U   &#176; &#240;&#130;U   > F0 5E 13 81 55 02 00 00 B0 98 F0 82 55 02 00 00 
{261} normal block at 0x0000025581136170, 16 bytes long.
 Data: <&#224;f  U           > E0 66 13 81 55 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000255811360D0, 16 bytes long.
 Data: <&#184;f  U           > B8 66 13 81 55 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000255811310A0, 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 0x0000025581136120, 16 bytes long.
 Data: < f  U           > 90 66 13 81 55 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000025581136690, 992 bytes long.
 Data: < a  U   &#160;   U   > 20 61 13 81 55 02 00 00 A0 10 13 81 55 02 00 00 
{93} normal block at 0x0000025581131220, 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 0x000002558112D8E0, 16 bytes long.
 Data: <`   U           > 60 00 13 81 55 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000025581130060, 40 bytes long.
 Data: <&#224;&#216;  U       U   > E0 D8 12 81 55 02 00 00 20 12 13 81 55 02 00 00 
{70} normal block at 0x000002558112DE30, 16 bytes long.
 Data: < &#234;D&#173;&#246;           > 80 EA 44 AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002558112D070, 16 bytes long.
 Data: <@&#233;D&#173;&#246;           > 40 E9 44 AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002558112DD40, 16 bytes long.
 Data: <&#248;WA&#173;&#246;           > F8 57 41 AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002558112D250, 16 bytes long.
 Data: <&#216;WA&#173;&#246;           > D8 57 41 AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002558112D570, 16 bytes long.
 Data: <P A&#173;&#246;           > 50 04 41 AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002558112D6B0, 16 bytes long.
 Data: <0 A&#173;&#246;           > 30 04 41 AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002558112D340, 16 bytes long.
 Data: <&#224; A&#173;&#246;           > E0 02 41 AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002558112D700, 16 bytes long.
 Data: <  A&#173;&#246;           > 10 04 41 AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002558112D110, 16 bytes long.
 Data: <p A&#173;&#246;           > 70 04 41 AD F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002558112D930, 16 bytes long.
 Data: < &#192;?&#173;&#246;           > 18 C0 3F AD F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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