Task 38682208

Name	test_729-GPUGRID_TEST_ATM_40STEP_20261023-24-40-RND7950_0
Workunit	31623838
Created	27 Oct 2026, 6:59:47 UTC
Sent	27 Oct 2026, 6:59:48 UTC
Report deadline	1 Nov 2026, 6:59:48 UTC
Received	27 Oct 2026, 9:04:47 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	638201
Run time	40 min 59 sec
CPU time	38 min 29 sec
Validate state	Valid
Credit	60,000.00
Device peak FLOPS	11,615.78 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	717.73 MB
Peak swap size	6.86 GB
Peak disk usage	3.03 GB
Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
01:04:29 (22176): wrapper (7.9.26016): starting
01:04:29 (22176): 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
01:04:31 (22176): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:04:31 (22176): 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) : {3835175} normal block at 0x000002081F05F400, 8 bytes long.
 Data: <  `     > 00 00 60 1F 08 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x0000020820D1DE80, 1080 bytes long.
 Data: < P      d       > 80 50 00 00 CD CD CD CD 64 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002081F060B60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
01:44:23 (10332): wrapper (7.9.26016): starting
01:44:23 (10332): 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) : {1520} normal block at 0x0000023E5E0F60E0, 8 bytes long.
 Data: <  Q^>   > 00 00 51 5E 3E 02 00 00 
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x0000023E5E0F66B0, 1080 bytes long.
 Data: < B      H       > D8 42 00 00 CD CD CD CD 48 01 00 00 00 00 00 00 
Object dump complete.
02:46:52 (6644): wrapper (7.9.26016): starting
02:46:52 (6644): 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
03:02:13 (6644): C:/Windows/system32/cmd.exe exited; CPU time 891.953125
03:02:13 (6644): 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: 14763310 bytes.
Dumping objects ->
{1608} normal block at 0x00000210876C4A40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1597} normal block at 0x00000210876C4810, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1586} normal block at 0x00000210876C4960, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1575} normal block at 0x00000210876C4730, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1564} normal block at 0x00000210876C49D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1533} normal block at 0x00000210876AE3C0, 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) : {1520} normal block at 0x00000210876C5750, 8 bytes long.
 Data: <        > 00 00 B0 87 10 02 00 00 
{306} normal block at 0x00000210876C60B0, 8 bytes long.
 Data: <`hl     > 60 68 6C 87 10 02 00 00 
{297} normal block at 0x00000210876B6B30, 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 0x00000210876C6100, 16 bytes long.
 Data: <hgl             > 68 67 6C 87 10 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000210876C5D40, 16 bytes long.
 Data: <@gl             > 40 67 6C 87 10 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000210876BFA90, 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 0x00000210876C5FC0, 16 bytes long.
 Data: < gl             > 18 67 6C 87 10 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000210876C55C0, 16 bytes long.
 Data: < fl             > F0 66 6C 87 10 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000210876C62E0, 16 bytes long.
 Data: < fl             > C8 66 6C 87 10 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000210876C61A0, 16 bytes long.
 Data: < fl             > A0 66 6C 87 10 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000210876C4DC0, 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 0x00000210876C59D0, 16 bytes long.
 Data: <  k             > 98 8F 6B 87 10 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000210876C0030, 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 0x00000210876C5F20, 16 bytes long.
 Data: <p k             > 70 8F 6B 87 10 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000210876C5570, 16 bytes long.
 Data: <H k             > 48 8F 6B 87 10 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000210876C5D90, 16 bytes long.
 Data: <  k             > 20 8F 6B 87 10 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000210876C5CF0, 16 bytes long.
 Data: <  k             > F8 8E 6B 87 10 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000210876C5BB0, 16 bytes long.
 Data: <  k             > D0 8E 6B 87 10 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000210876C5700, 16 bytes long.
 Data: <  k             > A8 8E 6B 87 10 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000210876C0090, 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 0x00000210876C5980, 16 bytes long.
 Data: <  k             > 80 8E 6B 87 10 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000210876B8E80, 320 bytes long.
 Data: < Yl       l     > 80 59 6C 87 10 02 00 00 90 00 6C 87 10 02 00 00 
{276} normal block at 0x00000210876C5C00, 16 bytes long.
 Data: < fl             > 80 66 6C 87 10 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000210876C6240, 16 bytes long.
 Data: <Xfl             > 58 66 6C 87 10 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000210876C0630, 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 0x00000210876C6060, 16 bytes long.
 Data: <0fl             > 30 66 6C 87 10 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000210876C0390, 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 0x00000210876C5890, 16 bytes long.
 Data: <xel             > 78 65 6C 87 10 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000210876C5E30, 16 bytes long.
 Data: <Pel             > 50 65 6C 87 10 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000210876C5F70, 16 bytes long.
 Data: <(el             > 28 65 6C 87 10 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000210876C5520, 16 bytes long.
 Data: < el             > 00 65 6C 87 10 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000210876C5610, 16 bytes long.
 Data: < dl             > D8 64 6C 87 10 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000210876C6010, 16 bytes long.
 Data: < dl             > B0 64 6C 87 10 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000210876C5ED0, 16 bytes long.
 Data: < Gl             > A0 47 6C 87 10 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000210876C47A0, 40 bytes long.
 Data: < ^l       j     > D0 5E 6C 87 10 02 00 00 C0 E3 6A 87 10 02 00 00 
{262} normal block at 0x00000210876C6150, 16 bytes long.
 Data: < dl             > 90 64 6C 87 10 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000210876C5E80, 16 bytes long.
 Data: <hdl             > 68 64 6C 87 10 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000210876C05D0, 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 0x00000210876C61F0, 16 bytes long.
 Data: <@dl             > 40 64 6C 87 10 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000210876C6440, 992 bytes long.
 Data: < al       l     > F0 61 6C 87 10 02 00 00 D0 05 6C 87 10 02 00 00 
{94} normal block at 0x00000210876C01B0, 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 0x00000210876BF590, 16 bytes long.
 Data: < Hl             > F0 48 6C 87 10 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000210876C48F0, 40 bytes long.
 Data: <  k       l     > 90 F5 6B 87 10 02 00 00 B0 01 6C 87 10 02 00 00 
{71} normal block at 0x00000210876BEA50, 16 bytes long.
 Data: <                > 80 EA A4 C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000210876BE8C0, 16 bytes long.
 Data: <@               > 40 E9 A4 C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000210876BEB90, 16 bytes long.
 Data: < W              > F8 57 A1 C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000210876BE7D0, 16 bytes long.
 Data: < W              > D8 57 A1 C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000210876BF130, 16 bytes long.
 Data: <P               > 50 04 A1 C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000210876BEFA0, 16 bytes long.
 Data: <0               > 30 04 A1 C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000210876BF180, 16 bytes long.
 Data: <                > E0 02 A1 C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000210876BF310, 16 bytes long.
 Data: <                > 10 04 A1 C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000210876BF680, 16 bytes long.
 Data: <p               > 70 04 A1 C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000210876BE780, 16 bytes long.
 Data: <                > 18 C0 9F C5 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>