Task 38580466

Name JNK1_A24_A14_r1_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-0-5-RND3150_1
Workunit 31545202
Created 11 Dec 2025, 14:58:41 UTC
Sent 11 Dec 2025, 14:58:47 UTC
Report deadline 16 Dec 2025, 14:58:47 UTC
Received 14 Dec 2025, 6:02:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 647027
Run time 2 days 14 hours 54 min 30 sec
CPU time 2 days 14 hours 54 min 30 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,807.01 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 699.11 MB
Peak swap size 12.85 GB
Peak disk usage 3.50 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
16:07:22 (7068): wrapper (7.9.26016): starting
16:07:22 (7068): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A14_0.pdb
QB_A24_A14_0.xml
QB_A24_A14_equil.pdb
QB_A24_A14.inpcrd
QB_A24_A14_input.yaml
QB_A24_A14_mdlambda.pdb
QB_A24_A14_min.pdb
QB_A24_A14_npt.pdb
QB_A24_A14_out_merged_nowater.pdb
QB_A24_A14.pdb
QB_A24_A14.prmtop
QB_A24_A14_sys.xml
QB_A24_A14_therm.pdb
run.bat
run.sh
16:07:24 (7068): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:07:24 (7068): 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\25\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\25\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
06:57:33 (7068): C:/Windows/system32/cmd.exe exited; CPU time 226470.437500
06:57:33 (7068): called boinc_finish(0)
0 bytes in 0 Free Blocks.
496 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: 3718294503 bytes.
Dumping objects ->
{3835224} normal block at 0x0000027730581410, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835213} normal block at 0x00000277305811E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835202} normal block at 0x0000027730580F40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835191} normal block at 0x0000027730581090, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x00000277305808B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835149} normal block at 0x0000027730672900, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835138} normal block at 0x0000027730701630, 120 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) : {3835135} normal block at 0x000002772EAF7520, 8 bytes long.
 Data: <  &#173;.w   > 00 00 AD 2E 77 02 00 00 
{3834536} normal block at 0x00000277307019F0, 120 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000002772EAF7750, 8 bytes long.
 Data: < &p0w   > 10 26 70 30 77 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000002772EB020B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002772EAEAD60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000002772EB03BE0, 16 bytes long.
 Data: <(D&#176;.w           > 28 44 B0 2E 77 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002772EB03820, 16 bytes long.
 Data: < D&#176;.w           > 00 44 B0 2E 77 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002772EAFDC10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000002772EB03640, 16 bytes long.
 Data: <&#216;C&#176;.w           > D8 43 B0 2E 77 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002772EB03230, 16 bytes long.
 Data: <&#176;C&#176;.w           > B0 43 B0 2E 77 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002772EB03550, 16 bytes long.
 Data: < C&#176;.w           > 88 43 B0 2E 77 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002772EB03370, 16 bytes long.
 Data: <`C&#176;.w           > 60 43 B0 2E 77 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002772EAFBF70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000002772EB037D0, 16 bytes long.
 Data: <&#216;[&#174;.w           > D8 5B AE 2E 77 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002772EAFDC70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000002772EB03320, 16 bytes long.
 Data: <&#176;[&#174;.w           > B0 5B AE 2E 77 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002772EB034B0, 16 bytes long.
 Data: < [&#174;.w           > 88 5B AE 2E 77 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002772EB03410, 16 bytes long.
 Data: <`[&#174;.w           > 60 5B AE 2E 77 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002772EB03690, 16 bytes long.
 Data: <8[&#174;.w           > 38 5B AE 2E 77 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002772EB03E60, 16 bytes long.
 Data: < [&#174;.w           > 10 5B AE 2E 77 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002772EB03B90, 16 bytes long.
 Data: <&#232;Z&#174;.w           > E8 5A AE 2E 77 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002772EAFD310, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000002772EB031E0, 16 bytes long.
 Data: <&#192;Z&#174;.w           > C0 5A AE 2E 77 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002772EAE5AC0, 320 bytes long.
 Data: <&#224;1&#176;.w    &#211;&#175;.w   > E0 31 B0 2E 77 02 00 00 10 D3 AF 2E 77 02 00 00 
{270} normal block at 0x000002772EB03190, 16 bytes long.
 Data: <@C&#176;.w           > 40 43 B0 2E 77 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002772EB03C30, 16 bytes long.
 Data: < C&#176;.w           > 18 43 B0 2E 77 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002772EAFD9D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000002772EB03280, 16 bytes long.
 Data: <&#240;B&#176;.w           > F0 42 B0 2E 77 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002772EAFD970, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000002772EB033C0, 16 bytes long.
 Data: <8B&#176;.w           > 38 42 B0 2E 77 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002772EB035F0, 16 bytes long.
 Data: < B&#176;.w           > 10 42 B0 2E 77 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002772EB03140, 16 bytes long.
 Data: <&#232;A&#176;.w           > E8 41 B0 2E 77 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002772EB04090, 16 bytes long.
 Data: <&#192;A&#176;.w           > C0 41 B0 2E 77 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002772EB032D0, 16 bytes long.
 Data: < A&#176;.w           > 98 41 B0 2E 77 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002772EB03730, 16 bytes long.
 Data: <pA&#176;.w           > 70 41 B0 2E 77 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002772EB03FF0, 16 bytes long.
 Data: < &#191;&#175;.w           > 00 BF AF 2E 77 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002772EAFBF00, 40 bytes long.
 Data: <&#240;?&#176;.w    )g0w   > F0 3F B0 2E 77 02 00 00 00 29 67 30 77 02 00 00 
{256} normal block at 0x000002772EB039B0, 16 bytes long.
 Data: <PA&#176;.w           > 50 41 B0 2E 77 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002772EB03A50, 16 bytes long.
 Data: <(A&#176;.w           > 28 41 B0 2E 77 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002772EAFD850, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000002772EB03780, 16 bytes long.
 Data: < A&#176;.w           > 00 41 B0 2E 77 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002772EB04100, 992 bytes long.
 Data: < 7&#176;.w   P&#216;&#175;.w   > 80 37 B0 2E 77 02 00 00 50 D8 AF 2E 77 02 00 00 
{88} normal block at 0x000002772EAFD910, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000002772EAF73E0, 16 bytes long.
 Data: <&#208;&#195;&#175;.w           > D0 C3 AF 2E 77 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000002772EAFC3D0, 40 bytes long.
 Data: <&#224;s&#175;.w    &#217;&#175;.w   > E0 73 AF 2E 77 02 00 00 10 D9 AF 2E 77 02 00 00 
{65} normal block at 0x000002772EAF7C50, 16 bytes long.
 Data: < &#234;&#191;&#201;&#247;           > 80 EA BF C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002772EAF7E80, 16 bytes long.
 Data: <@&#233;&#191;&#201;&#247;           > 40 E9 BF C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002772EAF7390, 16 bytes long.
 Data: <&#248;W&#188;&#201;&#247;           > F8 57 BC C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002772EAF8060, 16 bytes long.
 Data: <&#216;W&#188;&#201;&#247;           > D8 57 BC C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002772EAF7F70, 16 bytes long.
 Data: <P &#188;&#201;&#247;           > 50 04 BC C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002772EAF7BB0, 16 bytes long.
 Data: <0 &#188;&#201;&#247;           > 30 04 BC C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002772EAF7ED0, 16 bytes long.
 Data: <&#224; &#188;&#201;&#247;           > E0 02 BC C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002772EAF7FC0, 16 bytes long.
 Data: <  &#188;&#201;&#247;           > 10 04 BC C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002772EAF7480, 16 bytes long.
 Data: <p &#188;&#201;&#247;           > 70 04 BC C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002772EAF7340, 16 bytes long.
 Data: < &#192;&#186;&#201;&#247;           > 18 C0 BA C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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