Task 38584400

Name JNK1_A31_A38_r3_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-1-5-RND0849_0
Workunit 31547967
Created 17 Dec 2025, 16:06:34 UTC
Sent 17 Dec 2025, 16:06:36 UTC
Report deadline 22 Dec 2025, 16:06:36 UTC
Received 17 Dec 2025, 23:22:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 614877
Run time 5 hours 19 min 16 sec
CPU time 5 hours 12 min 39 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,722.60 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 619.09 MB
Peak swap size 3.83 GB
Peak disk usage 3.56 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
19:02:22 (19696): wrapper (7.9.26016): starting
19:02:22 (19696): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A38_0.pdb
QB_A31_A38_0.xml
QB_A31_A38_equil.pdb
QB_A31_A38.inpcrd
QB_A31_A38_input.yaml
QB_A31_A38_mdlambda.pdb
QB_A31_A38_min.pdb
QB_A31_A38_npt.pdb
QB_A31_A38_out_merged_nowater.pdb
QB_A31_A38.pdb
QB_A31_A38.prmtop
QB_A31_A38_sys.xml
QB_A31_A38_therm.pdb
run.bat
run.sh
19:02:25 (19696): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:02:25 (19696): 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\3\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\3\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
00:20:10 (19696): C:/Windows/system32/cmd.exe exited; CPU time 18759.265625
00:20:10 (19696): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 298309551 bytes.
Dumping objects ->
{3835348} normal block at 0x0000025E429202C0, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835337} normal block at 0x0000025E40DA49F0, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835326} normal block at 0x0000025E40DA48A0, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835315} normal block at 0x0000025E40DA4830, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835304} normal block at 0x0000025E40DA4DE0, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835273} normal block at 0x0000025E42993C00, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835262} normal block at 0x0000025E429AC400, 100 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) : {3835258} normal block at 0x0000025E40D9D9F0, 8 bytes long.
 Data: <   A^   > 00 00 1A 41 5E 02 00 00 
{3834596} normal block at 0x0000025E429AC720, 100 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 0x0000025E40D9DA90, 8 bytes long.
 Data: < Q&#162;B^   > 20 51 A2 42 5E 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000025E40D90EC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000025E40D92440, 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 0x0000025E40DA5D10, 16 bytes long.
 Data: <Hf&#218;@^           > 48 66 DA 40 5E 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000025E40DA59A0, 16 bytes long.
 Data: < f&#218;@^           > 20 66 DA 40 5E 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000025E40DA09B0, 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 0x0000025E40DA5860, 16 bytes long.
 Data: <&#248;e&#218;@^           > F8 65 DA 40 5E 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025E40DA5770, 16 bytes long.
 Data: <&#208;e&#218;@^           > D0 65 DA 40 5E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025E40DA6260, 16 bytes long.
 Data: <&#168;e&#218;@^           > A8 65 DA 40 5E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025E40DA5720, 16 bytes long.
 Data: < e&#218;@^           > 80 65 DA 40 5E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025E40DA4E50, 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 0x0000025E40DA56D0, 16 bytes long.
 Data: <  &#217;@^           > 08 06 D9 40 5E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025E40DA0950, 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 0x0000025E40DA57C0, 16 bytes long.
 Data: <&#224; &#217;@^           > E0 05 D9 40 5E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025E40DA5680, 16 bytes long.
 Data: <&#184; &#217;@^           > B8 05 D9 40 5E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025E40DA55E0, 16 bytes long.
 Data: <  &#217;@^           > 90 05 D9 40 5E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025E40DA6210, 16 bytes long.
 Data: <h &#217;@^           > 68 05 D9 40 5E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025E40DA5C20, 16 bytes long.
 Data: <@ &#217;@^           > 40 05 D9 40 5E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025E40DA5EA0, 16 bytes long.
 Data: <  &#217;@^           > 18 05 D9 40 5E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025E40DA11F0, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{277} normal block at 0x0000025E40DA54F0, 16 bytes long.
 Data: <&#240; &#217;@^           > F0 04 D9 40 5E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025E40D904F0, 320 bytes long.
 Data: <&#240;T&#218;@^   &#240; &#218;@^   > F0 54 DA 40 5E 02 00 00 F0 11 DA 40 5E 02 00 00 
{275} normal block at 0x0000025E40DA5540, 16 bytes long.
 Data: <`e&#218;@^           > 60 65 DA 40 5E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025E40DA5950, 16 bytes long.
 Data: <8e&#218;@^           > 38 65 DA 40 5E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025E40DA1730, 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 0x0000025E40DA54A0, 16 bytes long.
 Data: < e&#218;@^           > 10 65 DA 40 5E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025E40DA1670, 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 0x0000025E40DA6120, 16 bytes long.
 Data: <Xd&#218;@^           > 58 64 DA 40 5E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025E40DA53B0, 16 bytes long.
 Data: <0d&#218;@^           > 30 64 DA 40 5E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025E40DA5EF0, 16 bytes long.
 Data: < d&#218;@^           > 08 64 DA 40 5E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025E40DA59F0, 16 bytes long.
 Data: <&#224;c&#218;@^           > E0 63 DA 40 5E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025E40DA5400, 16 bytes long.
 Data: <&#184;c&#218;@^           > B8 63 DA 40 5E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025E40DA5BD0, 16 bytes long.
 Data: < c&#218;@^           > 90 63 DA 40 5E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025E40DA5F40, 16 bytes long.
 Data: <pM&#218;@^           > 70 4D DA 40 5E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025E40DA4D70, 40 bytes long.
 Data: <@_&#218;@^    < B^   > 40 5F DA 40 5E 02 00 00 00 3C 99 42 5E 02 00 00 
{261} normal block at 0x0000025E40DA60D0, 16 bytes long.
 Data: <pc&#218;@^           > 70 63 DA 40 5E 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000025E40DA61C0, 16 bytes long.
 Data: <Hc&#218;@^           > 48 63 DA 40 5E 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000025E40DA1310, 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 0x0000025E40DA6030, 16 bytes long.
 Data: < c&#218;@^           > 20 63 DA 40 5E 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000025E40DA6320, 992 bytes long.
 Data: <0`&#218;@^     &#218;@^   > 30 60 DA 40 5E 02 00 00 10 13 DA 40 5E 02 00 00 
{93} normal block at 0x0000025E40DA1550, 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 0x0000025E40D9DBD0, 16 bytes long.
 Data: <&#192;&#221;&#216;@^           > C0 DD D8 40 5E 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000025E40D8DDC0, 40 bytes long.
 Data: <&#208;&#219;&#217;@^   P &#218;@^   > D0 DB D9 40 5E 02 00 00 50 15 DA 40 5E 02 00 00 
{70} normal block at 0x0000025E40D9D590, 16 bytes long.
 Data: < &#234; &#131;&#246;           > 80 EA 0A 83 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000025E40D9D770, 16 bytes long.
 Data: <@&#233; &#131;&#246;           > 40 E9 0A 83 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000025E40D9DA40, 16 bytes long.
 Data: <&#248;W &#131;&#246;           > F8 57 07 83 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000025E40D9D090, 16 bytes long.
 Data: <&#216;W &#131;&#246;           > D8 57 07 83 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000025E40D9D6D0, 16 bytes long.
 Data: <P  &#131;&#246;           > 50 04 07 83 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000025E40D9D810, 16 bytes long.
 Data: <0  &#131;&#246;           > 30 04 07 83 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025E40D9D270, 16 bytes long.
 Data: <&#224;  &#131;&#246;           > E0 02 07 83 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025E40D9CF00, 16 bytes long.
 Data: <   &#131;&#246;           > 10 04 07 83 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025E40D9CFA0, 16 bytes long.
 Data: <p  &#131;&#246;           > 70 04 07 83 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000025E40D9D180, 16 bytes long.
 Data: < &#192; &#131;&#246;           > 18 C0 05 83 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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