Task 38582863

Name JNK1_A30_A37_r0_1-QUICO_ATM_GAFF2_LOMAP_JNK1_3-3-5-RND8829_0
Workunit 31547099
Created 13 Dec 2025, 13:25:12 UTC
Sent 13 Dec 2025, 13:25:14 UTC
Report deadline 18 Dec 2025, 13:25:14 UTC
Received 13 Dec 2025, 18:01:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 558169
Run time 4 hours 26 min 37 sec
CPU time 4 hours 14 min 5 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,918.96 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 704.46 MB
Peak swap size 9.94 GB
Peak disk usage 4.07 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:27:03 (20648): wrapper (7.9.26016): starting
14:27:03 (20648): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A37_0.pdb
QB_A30_A37_0.xml
QB_A30_A37_equil.pdb
QB_A30_A37.inpcrd
QB_A30_A37_input.yaml
QB_A30_A37_mdlambda.pdb
QB_A30_A37_min.pdb
QB_A30_A37_npt.pdb
QB_A30_A37.pdb
QB_A30_A37.prmtop
QB_A30_A37_sys.xml
QB_A30_A37_therm.pdb
run.bat
run.sh
14:27:11 (20648): Library/usr/bin/tar.exe exited; CPU time 0.015625
14:27:11 (20648): 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
18:52:27 (20648): C:/Windows/system32/cmd.exe exited; CPU time 15245.953125
18:52:27 (20648): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 210595985 bytes.
Dumping objects ->
{3835488} normal block at 0x0000021CB63C8FC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835477} normal block at 0x0000021CB63C9880, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835466} normal block at 0x0000021CB63C8F50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835455} normal block at 0x0000021CB63C9570, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835444} normal block at 0x0000021CB63C9730, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835413} normal block at 0x0000021CB81E9120, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835402} normal block at 0x0000021CB63FE060, 141 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) : {3835398} normal block at 0x0000021CB639DDA0, 8 bytes long.
 Data: <  &#149;&#182;    > 00 00 95 B6 1C 02 00 00 
{3834667} normal block at 0x0000021CB63FDF90, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833971} normal block at 0x0000021CB639DBC0, 8 bytes long.
 Data: < &#217;8&#182;    > 20 D9 38 B6 1C 02 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x0000021CB6392360, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000021CB638EAD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x0000021CB63A56D0, 16 bytes long.
 Data: <&#216;g:&#182;            > D8 67 3A B6 1C 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000021CB63A5630, 16 bytes long.
 Data: <&#176;g:&#182;            > B0 67 3A B6 1C 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000021CB639F930, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x0000021CB63A5BD0, 16 bytes long.
 Data: < g:&#182;            > 88 67 3A B6 1C 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000021CB63A55E0, 16 bytes long.
 Data: <`g:&#182;            > 60 67 3A B6 1C 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000021CB63A5590, 16 bytes long.
 Data: <8g:&#182;            > 38 67 3A B6 1C 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021CB63A59F0, 16 bytes long.
 Data: < g:&#182;            > 10 67 3A B6 1C 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000021CB63A3830, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x0000021CB63A6260, 16 bytes long.
 Data: <x 9&#182;            > 78 02 39 B6 1C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021CB639FB70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x0000021CB63A59A0, 16 bytes long.
 Data: <P 9&#182;            > 50 02 39 B6 1C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021CB63A5540, 16 bytes long.
 Data: <( 9&#182;            > 28 02 39 B6 1C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021CB63A5B80, 16 bytes long.
 Data: <  9&#182;            > 00 02 39 B6 1C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021CB63A6120, 16 bytes long.
 Data: <&#216; 9&#182;            > D8 01 39 B6 1C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021CB63A6080, 16 bytes long.
 Data: <&#176; 9&#182;            > B0 01 39 B6 1C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021CB63A5FE0, 16 bytes long.
 Data: <  9&#182;            > 88 01 39 B6 1C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021CB639F5D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x0000021CB63A54F0, 16 bytes long.
 Data: <` 9&#182;            > 60 01 39 B6 1C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021CB6390160, 320 bytes long.
 Data: <&#240;T:&#182;    &#208;&#245;9&#182;    > F0 54 3A B6 1C 02 00 00 D0 F5 39 B6 1C 02 00 00 
{281} normal block at 0x0000021CB63A58B0, 16 bytes long.
 Data: <&#240;f:&#182;            > F0 66 3A B6 1C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021CB63A6030, 16 bytes long.
 Data: <&#200;f:&#182;            > C8 66 3A B6 1C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021CB639F510, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x0000021CB63A63F0, 16 bytes long.
 Data: <&#160;f:&#182;            > A0 66 3A B6 1C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021CB63A00B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x0000021CB63A5EF0, 16 bytes long.
 Data: <&#232;e:&#182;            > E8 65 3A B6 1C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021CB63A5950, 16 bytes long.
 Data: <&#192;e:&#182;            > C0 65 3A B6 1C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021CB63A5860, 16 bytes long.
 Data: < e:&#182;            > 98 65 3A B6 1C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021CB63A57C0, 16 bytes long.
 Data: <pe:&#182;            > 70 65 3A B6 1C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021CB63A5E50, 16 bytes long.
 Data: <He:&#182;            > 48 65 3A B6 1C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021CB63A5B30, 16 bytes long.
 Data: < e:&#182;            > 20 65 3A B6 1C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021CB63A5AE0, 16 bytes long.
 Data: <P7:&#182;            > 50 37 3A B6 1C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021CB63A3750, 40 bytes long.
 Data: <&#224;Z:&#182;     &#145; &#184;    > E0 5A 3A B6 1C 02 00 00 20 91 1E B8 1C 02 00 00 
{267} normal block at 0x0000021CB63A60D0, 16 bytes long.
 Data: < e:&#182;            > 00 65 3A B6 1C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021CB63A5680, 16 bytes long.
 Data: <&#216;d:&#182;            > D8 64 3A B6 1C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021CB639F7B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x0000021CB63A6440, 16 bytes long.
 Data: <&#176;d:&#182;            > B0 64 3A B6 1C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021CB63A64B0, 992 bytes long.
 Data: <@d:&#182;    &#176;&#247;9&#182;    > 40 64 3A B6 1C 02 00 00 B0 F7 39 B6 1C 02 00 00 
{99} normal block at 0x0000021CB639F570, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x0000021CB639DCB0, 16 bytes long.
 Data: <&#224;6:&#182;            > E0 36 3A B6 1C 02 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x0000021CB63A36E0, 40 bytes long.
 Data: <&#176;&#220;9&#182;    p&#245;9&#182;    > B0 DC 39 B6 1C 02 00 00 70 F5 39 B6 1C 02 00 00 
{76} normal block at 0x0000021CB639D580, 16 bytes long.
 Data: < &#234;k &#246;           > 80 EA 6B 9D F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000021CB639D260, 16 bytes long.
 Data: <@&#233;k &#246;           > 40 E9 6B 9D F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000021CB639D760, 16 bytes long.
 Data: <&#248;Wh &#246;           > F8 57 68 9D F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000021CB639DC10, 16 bytes long.
 Data: <&#216;Wh &#246;           > D8 57 68 9D F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000021CB639D080, 16 bytes long.
 Data: <P h &#246;           > 50 04 68 9D F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000021CB639DF30, 16 bytes long.
 Data: <0 h &#246;           > 30 04 68 9D F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000021CB639DD00, 16 bytes long.
 Data: <&#224; h &#246;           > E0 02 68 9D F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000021CB639DE40, 16 bytes long.
 Data: <  h &#246;           > 10 04 68 9D F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021CB639D8A0, 16 bytes long.
 Data: <p h &#246;           > 70 04 68 9D F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021CB639D2B0, 16 bytes long.
 Data: < &#192;f &#246;           > 18 C0 66 9D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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