Task 38686654

Name test_455-GPUGRID_TEST_ATM_40STEP_20261023-32-40-RND7215_0
Workunit 31628077
Created 28 Oct 2026, 3:44:21 UTC
Sent 28 Oct 2026, 3:44:29 UTC
Report deadline 2 Nov 2026, 3:44:29 UTC
Received 28 Oct 2026, 4:38:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 520656
Run time 40 min 49 sec
CPU time 36 min 38 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 6,454.81 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 719.68 MB
Peak swap size 6.74 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
23:55:38 (444): wrapper (7.9.26016): starting
23:55:38 (444): 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
23:55:39 (444): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:55:39 (444): 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\16\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\16\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
00:38:13 (444): C:/Windows/system32/cmd.exe exited; CPU time 2198.687500
00:38:13 (444): 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: 37568135 bytes.
Dumping objects ->
{3835258} normal block at 0x0000020BCAEBD960, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835247} normal block at 0x0000020BCAEBD880, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x0000020BCAEBD030, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835225} normal block at 0x0000020BC9215030, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x0000020BC9214D90, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835183} normal block at 0x0000020BCAF08510, 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) : {3835170} normal block at 0x0000020BC920E200, 8 bytes long.
 Data: <   &#201;    > 00 00 81 C9 0B 02 00 00 
{3833961} normal block at 0x0000020BC920D8A0, 8 bytes long.
 Data: <&#192;T&#246;&#202;    > C0 54 F6 CA 0B 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000020BC9211EF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000020BC9206940, 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 0x0000020BC9216190, 16 bytes long.
 Data: < [!&#201;            > 98 5B 21 C9 0B 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020BC9216C30, 16 bytes long.
 Data: <p[!&#201;            > 70 5B 21 C9 0B 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020BC920F820, 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 0x0000020BC9216A50, 16 bytes long.
 Data: <H[!&#201;            > 48 5B 21 C9 0B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020BC9216410, 16 bytes long.
 Data: < [!&#201;            > 20 5B 21 C9 0B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020BC92162D0, 16 bytes long.
 Data: <&#248;Z!&#201;            > F8 5A 21 C9 0B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020BC9216730, 16 bytes long.
 Data: <&#208;Z!&#201;            > D0 5A 21 C9 0B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020BC9214E00, 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 0x0000020BC9216140, 16 bytes long.
 Data: <&#216;&#147; &#201;            > D8 93 20 C9 0B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020BC920FE80, 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 0x0000020BC92168C0, 16 bytes long.
 Data: <&#176;&#147; &#201;            > B0 93 20 C9 0B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020BC9216690, 16 bytes long.
 Data: < &#147; &#201;            > 88 93 20 C9 0B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020BC9216870, 16 bytes long.
 Data: <`&#147; &#201;            > 60 93 20 C9 0B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020BC9216550, 16 bytes long.
 Data: <8&#147; &#201;            > 38 93 20 C9 0B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020BC92163C0, 16 bytes long.
 Data: < &#147; &#201;            > 10 93 20 C9 0B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020BC9216A00, 16 bytes long.
 Data: <&#232;&#146; &#201;            > E8 92 20 C9 0B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020BC920FE20, 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 0x0000020BC9215E20, 16 bytes long.
 Data: <&#192;&#146; &#201;            > C0 92 20 C9 0B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020BC92092C0, 320 bytes long.
 Data: < ^!&#201;     &#254; &#201;    > 20 5E 21 C9 0B 02 00 00 20 FE 20 C9 0B 02 00 00 
{276} normal block at 0x0000020BC9216BE0, 16 bytes long.
 Data: <&#176;Z!&#201;            > B0 5A 21 C9 0B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020BC9216820, 16 bytes long.
 Data: < Z!&#201;            > 88 5A 21 C9 0B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020BC920F640, 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 0x0000020BC9216500, 16 bytes long.
 Data: <`Z!&#201;            > 60 5A 21 C9 0B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020BC920F3A0, 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 0x0000020BC92166E0, 16 bytes long.
 Data: <&#168;Y!&#201;            > A8 59 21 C9 0B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020BC9216B90, 16 bytes long.
 Data: < Y!&#201;            > 80 59 21 C9 0B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020BC9216780, 16 bytes long.
 Data: <XY!&#201;            > 58 59 21 C9 0B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020BC9215CE0, 16 bytes long.
 Data: <0Y!&#201;            > 30 59 21 C9 0B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020BC9216280, 16 bytes long.
 Data: < Y!&#201;            > 08 59 21 C9 0B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020BC920E430, 16 bytes long.
 Data: <&#224;X!&#201;            > E0 58 21 C9 0B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020BC920E2F0, 16 bytes long.
 Data: < Q!&#201;            > 80 51 21 C9 0B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020BC9215180, 40 bytes long.
 Data: <&#240;&#226; &#201;     &#133;&#240;&#202;    > F0 E2 20 C9 0B 02 00 00 10 85 F0 CA 0B 02 00 00 
{262} normal block at 0x0000020BC920E2A0, 16 bytes long.
 Data: <&#192;X!&#201;            > C0 58 21 C9 0B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020BC920E250, 16 bytes long.
 Data: < X!&#201;            > 98 58 21 C9 0B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020BC920F520, 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 0x0000020BC920DC60, 16 bytes long.
 Data: <pX!&#201;            > 70 58 21 C9 0B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020BC9215870, 992 bytes long.
 Data: <`&#220; &#201;     &#245; &#201;    > 60 DC 20 C9 0B 02 00 00 20 F5 20 C9 0B 02 00 00 
{94} normal block at 0x0000020BC920FB80, 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 0x0000020BC920D800, 16 bytes long.
 Data: <&#240;Q!&#201;            > F0 51 21 C9 0B 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000020BC92151F0, 40 bytes long.
 Data: < &#216; &#201;     &#251; &#201;    > 00 D8 20 C9 0B 02 00 00 80 FB 20 C9 0B 02 00 00 
{71} normal block at 0x0000020BC920DBC0, 16 bytes long.
 Data: < &#234;&#239;N&#246;           > 80 EA EF 4E F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000020BC920DEE0, 16 bytes long.
 Data: <@&#233;&#239;N&#246;           > 40 E9 EF 4E F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020BC920DD00, 16 bytes long.
 Data: <&#248;W&#236;N&#246;           > F8 57 EC 4E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020BC920DD50, 16 bytes long.
 Data: <&#216;W&#236;N&#246;           > D8 57 EC 4E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020BC920D670, 16 bytes long.
 Data: <P &#236;N&#246;           > 50 04 EC 4E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020BC920E1B0, 16 bytes long.
 Data: <0 &#236;N&#246;           > 30 04 EC 4E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020BC920D760, 16 bytes long.
 Data: <&#224; &#236;N&#246;           > E0 02 EC 4E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020BC920D620, 16 bytes long.
 Data: <  &#236;N&#246;           > 10 04 EC 4E F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020BC920D5D0, 16 bytes long.
 Data: <p &#236;N&#246;           > 70 04 EC 4E F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020BC920D6C0, 16 bytes long.
 Data: < &#192;&#234;N&#246;           > 18 C0 EA 4E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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