Task 38657349

Name test_630-GPUGRID_TEST_ATM_40STEP_20261023-3-40-RND4712_0
Workunit 31601007
Created 24 Oct 2026, 11:33:55 UTC
Sent 24 Oct 2026, 11:38:37 UTC
Report deadline 29 Oct 2026, 11:38:37 UTC
Received 24 Oct 2026, 14:27:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 616964
Run time 1 hours 33 min 31 sec
CPU time 1 hours 28 min 24 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 690.71 MB
Peak swap size 6.71 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
15:53:02 (25580): wrapper (7.9.26016): starting
15:53:02 (25580): 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
15:53:03 (25580): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:53:03 (25580): 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
17:26:23 (25580): C:/Windows/system32/cmd.exe exited; CPU time 5304.093750
17:26:23 (25580): 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: 81428913 bytes.
Dumping objects ->
{3835657} normal block at 0x000001ADF9B6CAC0, 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 0x000001ADF7EA4E90, 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 0x000001ADF7EA4D40, 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 0x000001ADF7EA4AA0, 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 0x000001ADF7EA4CD0, 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 0x000001ADF9BB4BC0, 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 0x000001ADF7E9EAF0, 8 bytes long.
 Data: <  2&#248;&#173;   > 00 00 32 F8 AD 01 00 00 
{3833961} normal block at 0x000001ADF7E9EF50, 8 bytes long.
 Data: < [&#196;&#249;&#173;   > 00 5B C4 F9 AD 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001ADF7EA0DE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001ADF7E95F50, 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 0x000001ADF7EA5F00, 16 bytes long.
 Data: <&#248;f&#234;&#247;&#173;           > F8 66 EA F7 AD 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001ADF7EA5910, 16 bytes long.
 Data: <&#208;f&#234;&#247;&#173;           > D0 66 EA F7 AD 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001ADF7EA01D0, 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 0x000001ADF7EA59B0, 16 bytes long.
 Data: <&#168;f&#234;&#247;&#173;           > A8 66 EA F7 AD 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001ADF7EA57D0, 16 bytes long.
 Data: < f&#234;&#247;&#173;           > 80 66 EA F7 AD 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001ADF7EA5690, 16 bytes long.
 Data: <Xf&#234;&#247;&#173;           > 58 66 EA F7 AD 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001ADF7EA54B0, 16 bytes long.
 Data: <0f&#234;&#247;&#173;           > 30 66 EA F7 AD 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001ADF7EA4BF0, 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 0x000001ADF7EA5460, 16 bytes long.
 Data: <&#168; &#233;&#247;&#173;           > A8 90 E9 F7 AD 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001ADF7EA0170, 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 0x000001ADF7EA5410, 16 bytes long.
 Data: <  &#233;&#247;&#173;           > 80 90 E9 F7 AD 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001ADF7EA5D20, 16 bytes long.
 Data: <X &#233;&#247;&#173;           > 58 90 E9 F7 AD 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001ADF7EA5B90, 16 bytes long.
 Data: <0 &#233;&#247;&#173;           > 30 90 E9 F7 AD 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001ADF7EA6310, 16 bytes long.
 Data: <  &#233;&#247;&#173;           > 08 90 E9 F7 AD 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001ADF7EA55F0, 16 bytes long.
 Data: <&#224; &#233;&#247;&#173;           > E0 8F E9 F7 AD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001ADF7EA60E0, 16 bytes long.
 Data: <&#184; &#233;&#247;&#173;           > B8 8F E9 F7 AD 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001ADF7EA0650, 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 0x000001ADF7EA58C0, 16 bytes long.
 Data: <  &#233;&#247;&#173;           > 90 8F E9 F7 AD 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001ADF7E98F90, 320 bytes long.
 Data: <&#192;X&#234;&#247;&#173;   P &#234;&#247;&#173;   > C0 58 EA F7 AD 01 00 00 50 06 EA F7 AD 01 00 00 
{276} normal block at 0x000001ADF7EA62C0, 16 bytes long.
 Data: < f&#234;&#247;&#173;           > 10 66 EA F7 AD 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001ADF7EA6270, 16 bytes long.
 Data: <&#232;e&#234;&#247;&#173;           > E8 65 EA F7 AD 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001ADF7EA0290, 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 0x000001ADF7EA5E60, 16 bytes long.
 Data: <&#192;e&#234;&#247;&#173;           > C0 65 EA F7 AD 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001ADF7E9FE70, 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 0x000001ADF7EA5CD0, 16 bytes long.
 Data: < e&#234;&#247;&#173;           > 08 65 EA F7 AD 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001ADF7EA5730, 16 bytes long.
 Data: <&#224;d&#234;&#247;&#173;           > E0 64 EA F7 AD 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001ADF7EA5EB0, 16 bytes long.
 Data: <&#184;d&#234;&#247;&#173;           > B8 64 EA F7 AD 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001ADF7EA5AA0, 16 bytes long.
 Data: < d&#234;&#247;&#173;           > 90 64 EA F7 AD 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001ADF7EA6220, 16 bytes long.
 Data: <hd&#234;&#247;&#173;           > 68 64 EA F7 AD 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001ADF7EA5FF0, 16 bytes long.
 Data: <@d&#234;&#247;&#173;           > 40 64 EA F7 AD 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001ADF7EA6180, 16 bytes long.
 Data: <pH&#234;&#247;&#173;           > 70 48 EA F7 AD 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001ADF7EA4870, 40 bytes long.
 Data: < a&#234;&#247;&#173;   &#192;K&#187;&#249;&#173;   > 80 61 EA F7 AD 01 00 00 C0 4B BB F9 AD 01 00 00 
{262} normal block at 0x000001ADF7EA5C30, 16 bytes long.
 Data: < d&#234;&#247;&#173;           > 20 64 EA F7 AD 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001ADF7EA5E10, 16 bytes long.
 Data: <&#248;c&#234;&#247;&#173;           > F8 63 EA F7 AD 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001ADF7EA0050, 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 0x000001ADF7EA61D0, 16 bytes long.
 Data: <&#208;c&#234;&#247;&#173;           > D0 63 EA F7 AD 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001ADF7EA63D0, 992 bytes long.
 Data: <&#208;a&#234;&#247;&#173;   P &#234;&#247;&#173;   > D0 61 EA F7 AD 01 00 00 50 00 EA F7 AD 01 00 00 
{94} normal block at 0x000001ADF7EA04D0, 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 0x000001ADF7E9EF00, 16 bytes long.
 Data: <@&#230;&#232;&#247;&#173;           > 40 E6 E8 F7 AD 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001ADF7E8E640, 40 bytes long.
 Data: < &#239;&#233;&#247;&#173;   &#208; &#234;&#247;&#173;   > 00 EF E9 F7 AD 01 00 00 D0 04 EA F7 AD 01 00 00 
{71} normal block at 0x000001ADF7E9F360, 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 0x000001ADF7E9EA00, 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 0x000001ADF7E9F130, 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 0x000001ADF7E9F770, 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 0x000001ADF7E9EC80, 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 0x000001ADF7E9F630, 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 0x000001ADF7E9F3B0, 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 0x000001ADF7E9F0E0, 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 0x000001ADF7E9EE60, 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 0x000001ADF7E9F090, 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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