Task 38657629

Name	test_652-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND8852_0
Workunit	31601264
Created	24 Oct 2026, 11:52:37 UTC
Sent	24 Oct 2026, 12:20:16 UTC
Report deadline	29 Oct 2026, 12:20:16 UTC
Received	24 Oct 2026, 12:56:05 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	640448
Run time	21 min 6 sec
CPU time	20 min 48 sec
Validate state	Valid
Credit	60,000.00
Device peak FLOPS	22,590.50 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	740.24 MB
Peak swap size	12.95 GB
Peak disk usage	2.97 GB
Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
14:24:24 (24640): wrapper (7.9.26016): starting
14:24:24 (24640): 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
14:24:25 (24640): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:24:25 (24640): 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) : {3835334} normal block at 0x000001CC052BF3B0, 8 bytes long.
 Data: <        > 00 00 87 05 CC 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x000001CC0539EB60, 1080 bytes long.
 Data: <        X       > D0 15 00 00 CD CD CD CD 58 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001CC052C1290, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
14:30:42 (6316): wrapper (7.9.26016): starting
14:30:42 (6316): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1679} normal block at 0x000001D080A44DF0, 8 bytes long.
 Data: <        > 00 00 9E 80 D0 01 00 00 
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x000001D080A45F90, 1080 bytes long.
 Data: < d      H       > B4 64 00 00 CD CD CD CD 48 01 00 00 00 00 00 00 
Object dump complete.
14:35:03 (26280): wrapper (7.9.26016): starting
14:35:03 (26280): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
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
14:55:07 (26280): C:/Windows/system32/cmd.exe exited; CPU time 1190.734375
14:55:07 (26280): 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: 18246522 bytes.
Dumping objects ->
{1767} normal block at 0x000001E3BD2A6F90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1756} normal block at 0x000001E3BD2A7230, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1745} normal block at 0x000001E3BD2A6EB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1734} normal block at 0x000001E3BD28D4E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1723} normal block at 0x000001E3BD28F010, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1692} normal block at 0x000001E3BD299040, 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) : {1679} normal block at 0x000001E3BD2A5710, 8 bytes long.
 Data: <  {     > 00 00 7B BD E3 01 00 00 
{306} normal block at 0x000001E3BD2A5080, 8 bytes long.
 Data: < _*     > A0 5F 2A BD E3 01 00 00 
{297} normal block at 0x000001E3BD296940, 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 0x000001E3BD2A55D0, 16 bytes long.
 Data: < ^*             > A8 5E 2A BD E3 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E3BD2A53A0, 16 bytes long.
 Data: < ^*             > 80 5E 2A BD E3 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E3BD29FB90, 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 0x000001E3BD2A4EF0, 16 bytes long.
 Data: <X^*             > 58 5E 2A BD E3 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E3BD2A5350, 16 bytes long.
 Data: <0^*             > 30 5E 2A BD E3 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E3BD2A5170, 16 bytes long.
 Data: < ^*             > 08 5E 2A BD E3 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E3BD2A5580, 16 bytes long.
 Data: < ]*             > E0 5D 2A BD E3 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E3BD28F080, 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 0x000001E3BD2A5440, 16 bytes long.
 Data: <x (             > 78 F4 28 BD E3 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E3BD29FBF0, 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 0x000001E3BD2A5300, 16 bytes long.
 Data: <P (             > 50 F4 28 BD E3 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E3BD2A4A40, 16 bytes long.
 Data: <( (             > 28 F4 28 BD E3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E3BD2A47C0, 16 bytes long.
 Data: <  (             > 00 F4 28 BD E3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E3BD2A56C0, 16 bytes long.
 Data: <  (             > D8 F3 28 BD E3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E3BD2A52B0, 16 bytes long.
 Data: <  (             > B0 F3 28 BD E3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E3BD2A5490, 16 bytes long.
 Data: <  (             > 88 F3 28 BD E3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E3BD2A0070, 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 0x000001E3BD2A4F90, 16 bytes long.
 Data: <` (             > 60 F3 28 BD E3 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E3BD28F360, 320 bytes long.
 Data: < O*     p *     > 90 4F 2A BD E3 01 00 00 70 00 2A BD E3 01 00 00 
{276} normal block at 0x000001E3BD2A4900, 16 bytes long.
 Data: < ]*             > C0 5D 2A BD E3 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E3BD2A53F0, 16 bytes long.
 Data: < ]*             > 98 5D 2A BD E3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E3BD29FB30, 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 0x000001E3BD2A48B0, 16 bytes long.
 Data: <p]*             > 70 5D 2A BD E3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E3BD2A0010, 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 0x000001E3BD2A5120, 16 bytes long.
 Data: < \*             > B8 5C 2A BD E3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E3BD2A5260, 16 bytes long.
 Data: < \*             > 90 5C 2A BD E3 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E3BD2A4EA0, 16 bytes long.
 Data: <h\*             > 68 5C 2A BD E3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E3BD2A51C0, 16 bytes long.
 Data: <@\*             > 40 5C 2A BD E3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E3BD2A5670, 16 bytes long.
 Data: < \*             > 18 5C 2A BD E3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E3BD2A54E0, 16 bytes long.
 Data: < [*             > F0 5B 2A BD E3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E3BD2A5210, 16 bytes long.
 Data: <p (             > 70 D4 28 BD E3 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E3BD28D470, 40 bytes long.
 Data: < R*     @ )     > 10 52 2A BD E3 01 00 00 40 90 29 BD E3 01 00 00 
{262} normal block at 0x000001E3BD2A5530, 16 bytes long.
 Data: < [*             > D0 5B 2A BD E3 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E3BD2A4860, 16 bytes long.
 Data: < [*             > A8 5B 2A BD E3 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E3BD2A05B0, 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 0x000001E3BD2A5620, 16 bytes long.
 Data: < [*             > 80 5B 2A BD E3 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E3BD2A5B80, 992 bytes long.
 Data: < V*       *     > 20 56 2A BD E3 01 00 00 B0 05 2A BD E3 01 00 00 
{94} normal block at 0x000001E3BD29FEF0, 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 0x000001E3BD29F6E0, 16 bytes long.
 Data: <  (             > 20 DA 28 BD E3 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001E3BD28DA20, 40 bytes long.
 Data: <  )       )     > E0 F6 29 BD E3 01 00 00 F0 FE 29 BD E3 01 00 00 
{71} normal block at 0x000001E3BD29F690, 16 bytes long.
 Data: <   "            > 80 EA F1 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001E3BD29EF60, 16 bytes long.
 Data: <@  "            > 40 E9 F1 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E3BD29EB00, 16 bytes long.
 Data: < W "            > F8 57 EE 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E3BD29E970, 16 bytes long.
 Data: < W "            > D8 57 EE 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E3BD29EA10, 16 bytes long.
 Data: <P  "            > 50 04 EE 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E3BD29ED30, 16 bytes long.
 Data: <0  "            > 30 04 EE 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E3BD29E880, 16 bytes long.
 Data: <   "            > E0 02 EE 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E3BD29F3C0, 16 bytes long.
 Data: <   "            > 10 04 EE 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E3BD29EF10, 16 bytes long.
 Data: <p  "            > 70 04 EE 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E3BD29EAB0, 16 bytes long.
 Data: <   "            > 18 C0 EC 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>