Task 38687935

Name	test_826-GPUGRID_TEST_ATM_40STEP_20261023-35-40-RND5332_0
Workunit	31629306
Created	28 Oct 2026, 10:38:52 UTC
Sent	28 Oct 2026, 10:39:05 UTC
Report deadline	2 Nov 2026, 10:39:05 UTC
Received	28 Oct 2026, 12:47:53 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	520656
Run time	37 min 57 sec
CPU time	35 min 8 sec
Validate state	Valid
Credit	60,000.00
Device peak FLOPS	6,454.81 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	709.05 MB
Peak swap size	6.74 GB
Peak disk usage	3.03 GB
Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
07:59:08 (3412): wrapper (7.9.26016): starting
07:59:08 (3412): 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
07:59:09 (3412): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:59:09 (3412): 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\16\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\16\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) : {3835170} normal block at 0x000001B5F3BFDFD0, 8 bytes long.
 Data: <        > 00 00 0A F4 B5 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x000001B5F58354C0, 1080 bytes long.
 Data: < '      `       > E0 27 00 00 CD CD CD CD 60 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001B5F3C01770, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
08:22:41 (14016): wrapper (7.9.26016): starting
08:22:41 (14016): 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\16\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1515} normal block at 0x0000022336F36C30, 8 bytes long.
 Data: <  D7#   > 00 00 44 37 23 02 00 00 
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x0000022336F36CA0, 1080 bytes long.
 Data: <|       P       > 7C 11 00 00 CD CD CD CD 50 01 00 00 00 00 00 00 
Object dump complete.
08:27:41 (17904): wrapper (7.9.26016): starting
08:27:41 (17904): 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\16\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
08:47:28 (17904): C:/Windows/system32/cmd.exe exited; CPU time 1095.781250
08:47:28 (17904): 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: 17229663 bytes.
Dumping objects ->
{1603} normal block at 0x000001F28F9752D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1592} normal block at 0x000001F28F9751F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1581} normal block at 0x000001F28F974F50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1570} normal block at 0x000001F28F974CB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1559} normal block at 0x000001F28F974E70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1528} normal block at 0x000001F28F95F230, 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) : {1515} normal block at 0x000001F28F975D80, 8 bytes long.
 Data: <        > 00 00 EC 8F F2 01 00 00 
{306} normal block at 0x000001F28F976AF0, 8 bytes long.
 Data: < l      > A0 6C 97 8F F2 01 00 00 
{297} normal block at 0x000001F28F9668B0, 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 0x000001F28F975E20, 16 bytes long.
 Data: < [              > 98 5B 97 8F F2 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F28F976AA0, 16 bytes long.
 Data: <p[              > 70 5B 97 8F F2 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F28F96FFA0, 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 0x000001F28F976A50, 16 bytes long.
 Data: <H[              > 48 5B 97 8F F2 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F28F975EC0, 16 bytes long.
 Data: < [              > 20 5B 97 8F F2 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F28F9764B0, 16 bytes long.
 Data: < Z              > F8 5A 97 8F F2 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F28F9763C0, 16 bytes long.
 Data: < Z              > D0 5A 97 8F F2 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F28F974EE0, 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 0x000001F28F976A00, 16 bytes long.
 Data: <                > D8 93 96 8F F2 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F28F96FE80, 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 0x000001F28F9767D0, 16 bytes long.
 Data: <                > B0 93 96 8F F2 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F28F9768C0, 16 bytes long.
 Data: <                > 88 93 96 8F F2 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F28F976000, 16 bytes long.
 Data: <`               > 60 93 96 8F F2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F28F976460, 16 bytes long.
 Data: <8               > 38 93 96 8F F2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F28F976780, 16 bytes long.
 Data: <                > 10 93 96 8F F2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F28F976960, 16 bytes long.
 Data: <                > E8 92 96 8F F2 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F28F96F220, 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 0x000001F28F976050, 16 bytes long.
 Data: <                > C0 92 96 8F F2 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F28F9692C0, 320 bytes long.
 Data: <P`              > 50 60 97 8F F2 01 00 00 20 F2 96 8F F2 01 00 00 
{276} normal block at 0x000001F28F975E70, 16 bytes long.
 Data: < Z              > B0 5A 97 8F F2 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F28F9765F0, 16 bytes long.
 Data: < Z              > 88 5A 97 8F F2 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F28F96FD60, 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 0x000001F28F976C30, 16 bytes long.
 Data: <`Z              > 60 5A 97 8F F2 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F28F96FCA0, 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 0x000001F28F976370, 16 bytes long.
 Data: < Y              > A8 59 97 8F F2 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F28F975F60, 16 bytes long.
 Data: < Y              > 80 59 97 8F F2 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F28F9769B0, 16 bytes long.
 Data: <XY              > 58 59 97 8F F2 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F28F976910, 16 bytes long.
 Data: <0Y              > 30 59 97 8F F2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F28F976B40, 16 bytes long.
 Data: < Y              > 08 59 97 8F F2 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F28F96E390, 16 bytes long.
 Data: < X              > E0 58 97 8F F2 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F28F96D940, 16 bytes long.
 Data: < Q              > 80 51 97 8F F2 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F28F975180, 40 bytes long.
 Data: <@       0       > 40 D9 96 8F F2 01 00 00 30 F2 95 8F F2 01 00 00 
{262} normal block at 0x000001F28F96D850, 16 bytes long.
 Data: < X              > C0 58 97 8F F2 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F28F96D9E0, 16 bytes long.
 Data: < X              > 98 58 97 8F F2 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F28F96F520, 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 0x000001F28F96D8F0, 16 bytes long.
 Data: <pX              > 70 58 97 8F F2 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F28F975870, 992 bytes long.
 Data: <                > F0 D8 96 8F F2 01 00 00 20 F5 96 8F F2 01 00 00 
{94} normal block at 0x000001F28F96FE20, 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 0x000001F28F96D620, 16 bytes long.
 Data: <@S              > 40 53 97 8F F2 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001F28F975340, 40 bytes long.
 Data: <                > 20 D6 96 8F F2 01 00 00 20 FE 96 8F F2 01 00 00 
{71} normal block at 0x000001F28F96DC60, 16 bytes long.
 Data: <   N            > 80 EA EF 4E F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001F28F96DC10, 16 bytes long.
 Data: <@  N            > 40 E9 EF 4E F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F28F96E2A0, 16 bytes long.
 Data: < W N            > F8 57 EC 4E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F28F96D5D0, 16 bytes long.
 Data: < W N            > D8 57 EC 4E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F28F96E0C0, 16 bytes long.
 Data: <P  N            > 50 04 EC 4E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F28F96DBC0, 16 bytes long.
 Data: <0  N            > 30 04 EC 4E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F28F96DAD0, 16 bytes long.
 Data: <   N            > E0 02 EC 4E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F28F96DD00, 16 bytes long.
 Data: <   N            > 10 04 EC 4E F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F28F96D710, 16 bytes long.
 Data: <p  N            > 70 04 EC 4E F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F28F96D7B0, 16 bytes long.
 Data: <   N            > 18 C0 EA 4E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>