Task 38662512

Name test_445-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND3786_0
Workunit 31605764
Created 24 Oct 2026, 19:29:20 UTC
Sent 24 Oct 2026, 19:29:30 UTC
Report deadline 29 Oct 2026, 19:29:30 UTC
Received 24 Oct 2026, 21:36:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 616964
Run time 1 hours 32 min 10 sec
CPU time 1 hours 28 min 20 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 2,180.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 687.38 MB
Peak swap size 6.72 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
23:02:41 (20584): wrapper (7.9.26016): starting
23:02:41 (20584): 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
23:02:42 (20584): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:02:42 (20584): 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\11\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\11\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
00:34:46 (20584): C:/Windows/system32/cmd.exe exited; CPU time 5300.890625
00:34:46 (20584): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 80421659 bytes.
Dumping objects ->
{3835657} normal block at 0x000001A8C174C660, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835646} normal block at 0x000001A8BFB84730, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835635} normal block at 0x000001A8BFB84DC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835624} normal block at 0x000001A8BFB84E30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835613} normal block at 0x000001A8BFB84D50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835582} normal block at 0x000001A8C1794000, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835569} normal block at 0x000001A8BFB7E8E0, 8 bytes long.
 Data: <  &#235;&#191;&#168;   > 00 00 EB BF A8 01 00 00 
{3833961} normal block at 0x000001A8BFB7F060, 8 bytes long.
 Data: <&#192;&#216;&#182;&#191;&#168;   > C0 D8 B6 BF A8 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001A8BFB80950, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001A8BFB760C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001A8BFB85C00, 16 bytes long.
 Data: <(f&#184;&#191;&#168;           > 28 66 B8 BF A8 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A8BFB859D0, 16 bytes long.
 Data: < f&#184;&#191;&#168;           > 00 66 B8 BF A8 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001A8BFB7FA40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001A8BFB85980, 16 bytes long.
 Data: <&#216;e&#184;&#191;&#168;           > D8 65 B8 BF A8 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A8BFB860B0, 16 bytes long.
 Data: <&#176;e&#184;&#191;&#168;           > B0 65 B8 BF A8 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A8BFB861A0, 16 bytes long.
 Data: < e&#184;&#191;&#168;           > 88 65 B8 BF A8 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A8BFB85390, 16 bytes long.
 Data: <`e&#184;&#191;&#168;           > 60 65 B8 BF A8 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A8BFB84B20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001A8BFB85750, 16 bytes long.
 Data: <&#184;&#230;&#183;&#191;&#168;           > B8 E6 B7 BF A8 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A8BFB7F920, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001A8BFB85930, 16 bytes long.
 Data: < &#230;&#183;&#191;&#168;           > 90 E6 B7 BF A8 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A8BFB856B0, 16 bytes long.
 Data: <h&#230;&#183;&#191;&#168;           > 68 E6 B7 BF A8 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A8BFB858E0, 16 bytes long.
 Data: <@&#230;&#183;&#191;&#168;           > 40 E6 B7 BF A8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A8BFB85A20, 16 bytes long.
 Data: < &#230;&#183;&#191;&#168;           > 18 E6 B7 BF A8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A8BFB85BB0, 16 bytes long.
 Data: <&#240;&#229;&#183;&#191;&#168;           > F0 E5 B7 BF A8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A8BFB85660, 16 bytes long.
 Data: <&#200;&#229;&#183;&#191;&#168;           > C8 E5 B7 BF A8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A8BFB806A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001A8BFB86060, 16 bytes long.
 Data: <&#160;&#229;&#183;&#191;&#168;           > A0 E5 B7 BF A8 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A8BFB7E5A0, 320 bytes long.
 Data: <``&#184;&#191;&#168;   &#160; &#184;&#191;&#168;   > 60 60 B8 BF A8 01 00 00 A0 06 B8 BF A8 01 00 00 
{276} normal block at 0x000001A8BFB85D90, 16 bytes long.
 Data: <@e&#184;&#191;&#168;           > 40 65 B8 BF A8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A8BFB85840, 16 bytes long.
 Data: < e&#184;&#191;&#168;           > 18 65 B8 BF A8 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A8BFB800A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001A8BFB85890, 16 bytes long.
 Data: <&#240;d&#184;&#191;&#168;           > F0 64 B8 BF A8 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A8BFB7FE60, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001A8BFB857A0, 16 bytes long.
 Data: <8d&#184;&#191;&#168;           > 38 64 B8 BF A8 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A8BFB85520, 16 bytes long.
 Data: < d&#184;&#191;&#168;           > 10 64 B8 BF A8 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A8BFB85F70, 16 bytes long.
 Data: <&#232;c&#184;&#191;&#168;           > E8 63 B8 BF A8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A8BFB85D40, 16 bytes long.
 Data: <&#192;c&#184;&#191;&#168;           > C0 63 B8 BF A8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A8BFB86010, 16 bytes long.
 Data: < c&#184;&#191;&#168;           > 98 63 B8 BF A8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A8BFB85AC0, 16 bytes long.
 Data: <pc&#184;&#191;&#168;           > 70 63 B8 BF A8 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A8BFB854D0, 16 bytes long.
 Data: <&#176;J&#184;&#191;&#168;           > B0 4A B8 BF A8 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A8BFB84AB0, 40 bytes long.
 Data: <&#208;T&#184;&#191;&#168;    @y&#193;&#168;   > D0 54 B8 BF A8 01 00 00 00 40 79 C1 A8 01 00 00 
{262} normal block at 0x000001A8BFB86100, 16 bytes long.
 Data: <Pc&#184;&#191;&#168;           > 50 63 B8 BF A8 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A8BFB85B60, 16 bytes long.
 Data: <(c&#184;&#191;&#168;           > 28 63 B8 BF A8 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A8BFB7FF80, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001A8BFB85610, 16 bytes long.
 Data: < c&#184;&#191;&#168;           > 00 63 B8 BF A8 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A8BFB86300, 992 bytes long.
 Data: < V&#184;&#191;&#168;    &#255;&#183;&#191;&#168;   > 10 56 B8 BF A8 01 00 00 80 FF B7 BF A8 01 00 00 
{94} normal block at 0x000001A8BFB7FDA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001A8BFB7EF70, 16 bytes long.
 Data: <&#240;&#246;&#182;&#191;&#168;           > F0 F6 B6 BF A8 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001A8BFB6F6F0, 40 bytes long.
 Data: <p&#239;&#183;&#191;&#168;   &#160;&#253;&#183;&#191;&#168;   > 70 EF B7 BF A8 01 00 00 A0 FD B7 BF A8 01 00 00 
{71} normal block at 0x000001A8BFB7F600, 16 bytes long.
 Data: < &#234;&#196;a&#247;           > 80 EA C4 61 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001A8BFB7ED40, 16 bytes long.
 Data: <@&#233;&#196;a&#247;           > 40 E9 C4 61 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A8BFB7EF20, 16 bytes long.
 Data: <&#248;W&#193;a&#247;           > F8 57 C1 61 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A8BFB7EED0, 16 bytes long.
 Data: <&#216;W&#193;a&#247;           > D8 57 C1 61 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A8BFB7F510, 16 bytes long.
 Data: <P &#193;a&#247;           > 50 04 C1 61 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A8BFB7F5B0, 16 bytes long.
 Data: <0 &#193;a&#247;           > 30 04 C1 61 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A8BFB7E840, 16 bytes long.
 Data: <&#224; &#193;a&#247;           > E0 02 C1 61 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A8BFB7F560, 16 bytes long.
 Data: <  &#193;a&#247;           > 10 04 C1 61 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A8BFB7ECF0, 16 bytes long.
 Data: <p &#193;a&#247;           > 70 04 C1 61 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A8BFB7F470, 16 bytes long.
 Data: < &#192;&#191;a&#247;           > 18 C0 BF 61 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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