Task 38689044

Name	test_6-GPUGRID_TEST_ATM_40STEP_20261023-27-40-RND2363_0
Workunit	31630324
Created	28 Oct 2026, 17:53:04 UTC
Sent	28 Oct 2026, 17:53:07 UTC
Report deadline	2 Nov 2026, 17:53:07 UTC
Received	28 Oct 2026, 19:30:42 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	618582
Run time	30 min 58 sec
CPU time	20 min 17 sec
Validate state	Valid
Credit	60,000.00
Device peak FLOPS	83,070.51 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	741.16 MB
Peak swap size	13.16 GB
Peak disk usage	3.03 GB
Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
11:30:02 (22996): wrapper (7.9.26016): starting
11:30:02 (22996): 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
11:30:10 (22996): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:30:10 (22996): 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\34\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\34\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835480} normal block at 0x0000027BC02CE4A0, 8 bytes long.
 Data: <  ' {   > 00 00 27 C0 7B 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x0000027BC20F4B60, 1080 bytes long.
 Data: <        h       > E0 03 00 00 CD CD CD CD 68 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000027BC02D0290, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
12:16:25 (13472): wrapper (7.9.26016): starting
12:16:25 (13472): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\34\tmp already exists.
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
12:29:57 (13472): C:/Windows/system32/cmd.exe exited; CPU time 538.578125
12:29:57 (13472): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 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: 9957733 bytes.
Dumping objects ->
{1914} normal block at 0x0000029C00064350, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1903} normal block at 0x0000029C00064580, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1892} normal block at 0x0000029C000647B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1881} normal block at 0x0000029C000646D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1870} normal block at 0x0000029C00064970, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1839} normal block at 0x0000029C0005DDE0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1828} normal block at 0x0000029C0004B650, 155 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) : {1825} normal block at 0x0000029C00064C80, 8 bytes long.
 Data: <  r     > 00 00 72 00 9C 02 00 00 
{1044} normal block at 0x0000029C0004D3D0, 155 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{306} normal block at 0x0000029C00064C30, 8 bytes long.
 Data: < `      > 10 60 06 00 9C 02 00 00 
{297} normal block at 0x0000029C00055B60, 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 0x0000029C00064F00, 16 bytes long.
 Data: < _              > 18 5F 06 00 9C 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000029C00065590, 16 bytes long.
 Data: < ^              > F0 5E 06 00 9C 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000029C0005F520, 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 0x0000029C000658B0, 16 bytes long.
 Data: < ^              > C8 5E 06 00 9C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000029C00065A90, 16 bytes long.
 Data: < ^              > A0 5E 06 00 9C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000029C00065860, 16 bytes long.
 Data: <x^              > 78 5E 06 00 9C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000029C00065AE0, 16 bytes long.
 Data: <P^              > 50 5E 06 00 9C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000029C000644A0, 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 0x0000029C00065540, 16 bytes long.
 Data: <x               > 78 DD 05 00 9C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000029C0005F820, 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 0x0000029C00064E60, 16 bytes long.
 Data: <P               > 50 DD 05 00 9C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000029C00065A40, 16 bytes long.
 Data: <(               > 28 DD 05 00 9C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000029C00064E10, 16 bytes long.
 Data: <                > 00 DD 05 00 9C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000029C00065810, 16 bytes long.
 Data: <                > D8 DC 05 00 9C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000029C000659F0, 16 bytes long.
 Data: <                > B0 DC 05 00 9C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000029C000650E0, 16 bytes long.
 Data: <                > 88 DC 05 00 9C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000029C0005F4C0, 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 0x0000029C00065B80, 16 bytes long.
 Data: <`               > 60 DC 05 00 9C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000029C0005DC60, 320 bytes long.
 Data: < [              > 80 5B 06 00 9C 02 00 00 C0 F4 05 00 9C 02 00 00 
{276} normal block at 0x0000029C000651D0, 16 bytes long.
 Data: <0^              > 30 5E 06 00 9C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000029C00065180, 16 bytes long.
 Data: < ^              > 08 5E 06 00 9C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000029C0005F340, 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 0x0000029C000657C0, 16 bytes long.
 Data: < ]              > E0 5D 06 00 9C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000029C0005F280, 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 0x0000029C00064CD0, 16 bytes long.
 Data: <(]              > 28 5D 06 00 9C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000029C000656D0, 16 bytes long.
 Data: < ]              > 00 5D 06 00 9C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000029C00065220, 16 bytes long.
 Data: < \              > D8 5C 06 00 9C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000029C00065770, 16 bytes long.
 Data: < \              > B0 5C 06 00 9C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000029C00065630, 16 bytes long.
 Data: < \              > 88 5C 06 00 9C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000029C00065720, 16 bytes long.
 Data: <`\              > 60 5C 06 00 9C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000029C000654F0, 16 bytes long.
 Data: < E              > 10 45 06 00 9C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000029C00064510, 40 bytes long.
 Data: < T              > F0 54 06 00 9C 02 00 00 E0 DD 05 00 9C 02 00 00 
{262} normal block at 0x0000029C00064DC0, 16 bytes long.
 Data: <@\              > 40 5C 06 00 9C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000029C00065B30, 16 bytes long.
 Data: < \              > 18 5C 06 00 9C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000029C0005F6A0, 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 0x0000029C000652C0, 16 bytes long.
 Data: < [              > F0 5B 06 00 9C 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000029C00065BF0, 992 bytes long.
 Data: < R              > C0 52 06 00 9C 02 00 00 A0 F6 05 00 9C 02 00 00 
{94} normal block at 0x0000029C0005F220, 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 0x0000029C0005E590, 16 bytes long.
 Data: <                > B0 EF 04 00 9C 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000029C0004EFB0, 40 bytes long.
 Data: <                > 90 E5 05 00 9C 02 00 00 20 F2 05 00 9C 02 00 00 
{71} normal block at 0x0000029C0005E400, 16 bytes long.
 Data: <  9             > 80 EA 39 95 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000029C0005E130, 16 bytes long.
 Data: <@ 9             > 40 E9 39 95 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000029C0005E3B0, 16 bytes long.
 Data: < W6             > F8 57 36 95 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000029C0005EE00, 16 bytes long.
 Data: < W6             > D8 57 36 95 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000029C0005DFF0, 16 bytes long.
 Data: <P 6             > 50 04 36 95 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000029C0005E360, 16 bytes long.
 Data: <0 6             > 30 04 36 95 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000029C0005DEB0, 16 bytes long.
 Data: <  6             > E0 02 36 95 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000029C0005ECC0, 16 bytes long.
 Data: <  6             > 10 04 36 95 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000029C0005DF00, 16 bytes long.
 Data: <p 6             > 70 04 36 95 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000029C0005E720, 16 bytes long.
 Data: <  4             > 18 C0 34 95 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>