Task 38670660

Name	test_953-GPUGRID_TEST_ATM_40STEP_20261023-7-40-RND6838_0
Workunit	31612893
Created	25 Oct 2026, 18:12:48 UTC
Sent	25 Oct 2026, 18:12:50 UTC
Report deadline	30 Oct 2026, 18:12:50 UTC
Received	25 Oct 2026, 21:05:22 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	632067
Run time	1 hours 49 min 30 sec
CPU time	1 hours 45 min 8 sec
Validate state	Valid
Credit	60,000.00
Device peak FLOPS	4,333.07 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	714.41 MB
Peak swap size	8.39 GB
Peak disk usage	3.03 GB
Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
13:19:40 (17228): wrapper (7.9.26016): starting
13:19:40 (17228): 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
13:19:41 (17228): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:19:41 (17228): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835383} normal block at 0x000002BB8D9C1490, 8 bytes long.
 Data: <        > 00 00 93 8D BB 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833997} normal block at 0x000002BB8D9C4A30, 1080 bytes long.
 Data: <p       <       > 70 19 00 00 CD CD CD CD 3C 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000002BB8D9B6A30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
13:42:15 (26860): wrapper (7.9.26016): starting
13:42:15 (26860): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1693} normal block at 0x000002686ED16C70, 8 bytes long.
 Data: <   nh   > 00 00 C9 6E 68 02 00 00 
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x000002686ED172E0, 1080 bytes long.
 Data: < 6      H       > 84 36 00 00 CD CD CD CD 48 01 00 00 00 00 00 00 
Object dump complete.
15:20:09 (10128): wrapper (7.9.26016): starting
15:20:09 (10128): 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\0\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
16:04:53 (10128): C:/Windows/system32/cmd.exe exited; CPU time 2620.906250
16:04:53 (10128): 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: 45308414 bytes.
Dumping objects ->
{1781} normal block at 0x0000014A6E8D52B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1770} normal block at 0x0000014A6E8D5240, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1759} normal block at 0x0000014A6E8D5400, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1748} normal block at 0x0000014A6E8D54E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1737} normal block at 0x0000014A6E8D55C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1706} normal block at 0x0000014A6E8D03E0, 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) : {1693} normal block at 0x0000014A6E8D6230, 8 bytes long.
 Data: <   nJ   > 00 00 D8 6E 4A 01 00 00 
{308} normal block at 0x0000014A6E8D66E0, 8 bytes long.
 Data: < q nJ   > B0 71 8D 6E 4A 01 00 00 
{299} normal block at 0x0000014A6E8C79C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x0000014A6E8D5FB0, 16 bytes long.
 Data: < p nJ           > B8 70 8D 6E 4A 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000014A6E8D6BE0, 16 bytes long.
 Data: < p nJ           > 90 70 8D 6E 4A 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000014A6E8CF2D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x0000014A6E8D6140, 16 bytes long.
 Data: <hp nJ           > 68 70 8D 6E 4A 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000014A6E8D60F0, 16 bytes long.
 Data: <@p nJ           > 40 70 8D 6E 4A 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000014A6E8D6370, 16 bytes long.
 Data: < p nJ           > 18 70 8D 6E 4A 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000014A6E8D6640, 16 bytes long.
 Data: < o nJ           > F0 6F 8D 6E 4A 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000014A6E8D5550, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x0000014A6E8D6410, 16 bytes long.
 Data: <   nJ           > A8 02 8C 6E 4A 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000014A6E8CEE50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x0000014A6E8D64B0, 16 bytes long.
 Data: <   nJ           > 80 02 8C 6E 4A 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000014A6E8D61E0, 16 bytes long.
 Data: <X  nJ           > 58 02 8C 6E 4A 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000014A6E8D6C80, 16 bytes long.
 Data: <0  nJ           > 30 02 8C 6E 4A 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000014A6E8D68C0, 16 bytes long.
 Data: <   nJ           > 08 02 8C 6E 4A 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000014A6E8D6320, 16 bytes long.
 Data: <   nJ           > E0 01 8C 6E 4A 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000014A6E8D6A50, 16 bytes long.
 Data: <   nJ           > B8 01 8C 6E 4A 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000014A6E8CE9D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x0000014A6E8D6A00, 16 bytes long.
 Data: <   nJ           > 90 01 8C 6E 4A 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000014A6E8C0190, 320 bytes long.
 Data: < j nJ      nJ   > 00 6A 8D 6E 4A 01 00 00 D0 E9 8C 6E 4A 01 00 00 
{278} normal block at 0x0000014A6E8D6870, 16 bytes long.
 Data: < o nJ           > D0 6F 8D 6E 4A 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000014A6E8D6B90, 16 bytes long.
 Data: < o nJ           > A8 6F 8D 6E 4A 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000014A6E8CE970, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x0000014A6E8D65F0, 16 bytes long.
 Data: < o nJ           > 80 6F 8D 6E 4A 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000014A6E8CEAF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x0000014A6E8D6C30, 16 bytes long.
 Data: < n nJ           > C8 6E 8D 6E 4A 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000014A6E8D5E20, 16 bytes long.
 Data: < n nJ           > A0 6E 8D 6E 4A 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000014A6E8D6780, 16 bytes long.
 Data: <xn nJ           > 78 6E 8D 6E 4A 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000014A6E8D6730, 16 bytes long.
 Data: <Pn nJ           > 50 6E 8D 6E 4A 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000014A6E8D6D20, 16 bytes long.
 Data: <(n nJ           > 28 6E 8D 6E 4A 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000014A6E8D63C0, 16 bytes long.
 Data: < n nJ           > 00 6E 8D 6E 4A 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000014A6E8D6960, 16 bytes long.
 Data: < V nJ           > A0 56 8D 6E 4A 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000014A6E8D56A0, 40 bytes long.
 Data: <`i nJ      nJ   > 60 69 8D 6E 4A 01 00 00 E0 03 8D 6E 4A 01 00 00 
{264} normal block at 0x0000014A6E8D65A0, 16 bytes long.
 Data: < m nJ           > E0 6D 8D 6E 4A 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000014A6E8D6280, 16 bytes long.
 Data: < m nJ           > B8 6D 8D 6E 4A 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000014A6E8CED90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x0000014A6E8D6190, 16 bytes long.
 Data: < m nJ           > 90 6D 8D 6E 4A 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000014A6E8D6D90, 992 bytes long.
 Data: < a nJ      nJ   > 90 61 8D 6E 4A 01 00 00 90 ED 8C 6E 4A 01 00 00 
{96} normal block at 0x0000014A6E8CF150, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x0000014A6E8D1210, 16 bytes long.
 Data: <`  nJ           > 60 E8 8B 6E 4A 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000014A6E8BE860, 40 bytes long.
 Data: <   nJ   P  nJ   > 10 12 8D 6E 4A 01 00 00 50 F1 8C 6E 4A 01 00 00 
{73} normal block at 0x0000014A6E8D05E0, 16 bytes long.
 Data: <  #             > 80 EA 23 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000014A6E8D0B80, 16 bytes long.
 Data: <@ #             > 40 E9 23 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000014A6E8D1080, 16 bytes long.
 Data: < W              > F8 57 20 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000014A6E8D0DB0, 16 bytes long.
 Data: < W              > D8 57 20 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000014A6E8D1530, 16 bytes long.
 Data: <P               > 50 04 20 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000014A6E8D14E0, 16 bytes long.
 Data: <0               > 30 04 20 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000014A6E8D1030, 16 bytes long.
 Data: <                > E0 02 20 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000014A6E8D0EA0, 16 bytes long.
 Data: <                > 10 04 20 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000014A6E8D0E50, 16 bytes long.
 Data: <p               > 70 04 20 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000014A6E8D0EF0, 16 bytes long.
 Data: <                > 18 C0 1E 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>