Task 38662780

Name test_421-GPUGRID_TEST_ATM_40STEP_20261023-6-40-RND3094_0
Workunit 31606018
Created 24 Oct 2026, 20:39:43 UTC
Sent 24 Oct 2026, 20:39:55 UTC
Report deadline 29 Oct 2026, 20:39:55 UTC
Received 24 Oct 2026, 21:57:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618813
Run time 28 min 26 sec
CPU time 27 min 53 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 86,019.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 725.53 MB
Peak swap size 13.19 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
17:29:51 (68732): wrapper (7.9.26016): starting
17:29:51 (68732): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_input.yaml
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
run.bat
run.sh
17:29:52 (68732): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:29:52 (68732): 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: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
17:57:24 (68732): C:/Windows/system32/cmd.exe exited; CPU time 1673.343750
17:57:24 (68732): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 53032841 bytes.
Dumping objects ->
{3835426} normal block at 0x000002DC925FE270, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835415} normal block at 0x000002DC925FEB30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835404} normal block at 0x000002DC925FE3C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835393} normal block at 0x000002DC925FEF90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835382} normal block at 0x000002DC925FE430, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835351} normal block at 0x000002DC941D1250, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835340} normal block at 0x000002DC92635010, 140 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) : {3835337} normal block at 0x000002DC925CD120, 8 bytes long.
 Data: <  T&#146;&#220;   > 00 00 54 92 DC 02 00 00 
{3834683} normal block at 0x000002DC92634CD0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834035} normal block at 0x000002DC925CC9F0, 8 bytes long.
 Data: <&#224;&#239;1&#148;&#220;   > E0 EF 31 94 DC 02 00 00 
..\zip\boinc_zip.cpp(122) : {349} normal block at 0x000002DC925BE0F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{334} normal block at 0x000002DC925C4040, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{333} normal block at 0x000002DC925DBBD0, 16 bytes long.
 Data: <&#232;|]&#146;&#220;           > E8 7C 5D 92 DC 02 00 00 00 00 00 00 00 00 00 00 
{332} normal block at 0x000002DC925DB400, 16 bytes long.
 Data: <&#192;|]&#146;&#220;           > C0 7C 5D 92 DC 02 00 00 00 00 00 00 00 00 00 00 
{331} normal block at 0x000002DC925D92D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{330} normal block at 0x000002DC925DBB30, 16 bytes long.
 Data: < |]&#146;&#220;           > 98 7C 5D 92 DC 02 00 00 00 00 00 00 00 00 00 00 
{329} normal block at 0x000002DC925DBAE0, 16 bytes long.
 Data: <p|]&#146;&#220;           > 70 7C 5D 92 DC 02 00 00 00 00 00 00 00 00 00 00 
{328} normal block at 0x000002DC925DB860, 16 bytes long.
 Data: <H|]&#146;&#220;           > 48 7C 5D 92 DC 02 00 00 00 00 00 00 00 00 00 00 
{327} normal block at 0x000002DC925DB7C0, 16 bytes long.
 Data: < |]&#146;&#220;           > 20 7C 5D 92 DC 02 00 00 00 00 00 00 00 00 00 00 
{326} normal block at 0x000002DC925D8AC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{325} normal block at 0x000002DC925DBDB0, 16 bytes long.
 Data: <&#184; \&#146;&#220;           > B8 1E 5C 92 DC 02 00 00 00 00 00 00 00 00 00 00 
{324} normal block at 0x000002DC925D9990, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{323} normal block at 0x000002DC925DB0E0, 16 bytes long.
 Data: <  \&#146;&#220;           > 90 1E 5C 92 DC 02 00 00 00 00 00 00 00 00 00 00 
{321} normal block at 0x000002DC925DBFE0, 16 bytes long.
 Data: <h \&#146;&#220;           > 68 1E 5C 92 DC 02 00 00 00 00 00 00 00 00 00 00 
{320} normal block at 0x000002DC925DBE50, 16 bytes long.
 Data: <@ \&#146;&#220;           > 40 1E 5C 92 DC 02 00 00 00 00 00 00 00 00 00 00 
{319} normal block at 0x000002DC925DB6D0, 16 bytes long.
 Data: <  \&#146;&#220;           > 18 1E 5C 92 DC 02 00 00 00 00 00 00 00 00 00 00 
{318} normal block at 0x000002DC925DBEA0, 16 bytes long.
 Data: <&#240; \&#146;&#220;           > F0 1D 5C 92 DC 02 00 00 00 00 00 00 00 00 00 00 
{317} normal block at 0x000002DC925DB130, 16 bytes long.
 Data: <&#200; \&#146;&#220;           > C8 1D 5C 92 DC 02 00 00 00 00 00 00 00 00 00 00 
{316} normal block at 0x000002DC925D98D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{315} normal block at 0x000002DC925DB090, 16 bytes long.
 Data: <&#160; \&#146;&#220;           > A0 1D 5C 92 DC 02 00 00 00 00 00 00 00 00 00 00 
{314} normal block at 0x000002DC925C1DA0, 320 bytes long.
 Data: < &#176;]&#146;&#220;   &#208; ]&#146;&#220;   > 90 B0 5D 92 DC 02 00 00 D0 98 5D 92 DC 02 00 00 
{313} normal block at 0x000002DC925DBCC0, 16 bytes long.
 Data: < |]&#146;&#220;           > 00 7C 5D 92 DC 02 00 00 00 00 00 00 00 00 00 00 
{312} normal block at 0x000002DC925DBB80, 16 bytes long.
 Data: <&#216;{]&#146;&#220;           > D8 7B 5D 92 DC 02 00 00 00 00 00 00 00 00 00 00 
{311} normal block at 0x000002DC925D9150, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{310} normal block at 0x000002DC925DB630, 16 bytes long.
 Data: <&#176;{]&#146;&#220;           > B0 7B 5D 92 DC 02 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x000002DC925D9870, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{308} normal block at 0x000002DC925DBA90, 16 bytes long.
 Data: <&#248;z]&#146;&#220;           > F8 7A 5D 92 DC 02 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x000002DC925DBA40, 16 bytes long.
 Data: <&#208;z]&#146;&#220;           > D0 7A 5D 92 DC 02 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x000002DC925DB950, 16 bytes long.
 Data: <&#168;z]&#146;&#220;           > A8 7A 5D 92 DC 02 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000002DC925DB900, 16 bytes long.
 Data: < z]&#146;&#220;           > 80 7A 5D 92 DC 02 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000002DC925DB5E0, 16 bytes long.
 Data: <Xz]&#146;&#220;           > 58 7A 5D 92 DC 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000002DC925DB8B0, 16 bytes long.
 Data: <0z]&#146;&#220;           > 30 7A 5D 92 DC 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000002DC925DB3B0, 16 bytes long.
 Data: <P&#138;]&#146;&#220;           > 50 8A 5D 92 DC 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002DC925D8A50, 40 bytes long.
 Data: <&#176;&#179;]&#146;&#220;   P  &#148;&#220;   > B0 B3 5D 92 DC 02 00 00 50 12 1D 94 DC 02 00 00 
{299} normal block at 0x000002DC925DB360, 16 bytes long.
 Data: < z]&#146;&#220;           > 10 7A 5D 92 DC 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002DC925DB270, 16 bytes long.
 Data: <&#232;y]&#146;&#220;           > E8 79 5D 92 DC 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002DC925D9810, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{296} normal block at 0x000002DC925DB770, 16 bytes long.
 Data: <&#192;y]&#146;&#220;           > C0 79 5D 92 DC 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002DC925D79C0, 992 bytes long.
 Data: <p&#183;]&#146;&#220;     ]&#146;&#220;   > 70 B7 5D 92 DC 02 00 00 10 98 5D 92 DC 02 00 00 
{131} normal block at 0x000002DC925D9210, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{130} normal block at 0x000002DC925CCF90, 16 bytes long.
 Data: <&#240;&#140;]&#146;&#220;           > F0 8C 5D 92 DC 02 00 00 00 00 00 00 00 00 00 00 
{129} normal block at 0x000002DC925D8CF0, 40 bytes long.
 Data: < &#207;\&#146;&#220;    &#146;]&#146;&#220;   > 90 CF 5C 92 DC 02 00 00 10 92 5D 92 DC 02 00 00 
{108} normal block at 0x000002DC925CCE50, 16 bytes long.
 Data: < &#234;&#134; &#247;           > 80 EA 86 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{107} normal block at 0x000002DC925CCDB0, 16 bytes long.
 Data: <@&#233;&#134; &#247;           > 40 E9 86 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{106} normal block at 0x000002DC925CD7B0, 16 bytes long.
 Data: <&#248;W&#131; &#247;           > F8 57 83 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{105} normal block at 0x000002DC925CD350, 16 bytes long.
 Data: <&#216;W&#131; &#247;           > D8 57 83 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{104} normal block at 0x000002DC925CC860, 16 bytes long.
 Data: <P &#131; &#247;           > 50 04 83 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{103} normal block at 0x000002DC925CD0D0, 16 bytes long.
 Data: <0 &#131; &#247;           > 30 04 83 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{102} normal block at 0x000002DC925CCC20, 16 bytes long.
 Data: <&#224; &#131; &#247;           > E0 02 83 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{101} normal block at 0x000002DC925CC950, 16 bytes long.
 Data: <  &#131; &#247;           > 10 04 83 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{100} normal block at 0x000002DC925CCB80, 16 bytes long.
 Data: <p &#131; &#247;           > 70 04 83 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x000002DC925CCD10, 16 bytes long.
 Data: < &#192;  &#247;           > 18 C0 81 7F F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra