Task 38684045

Name	test_620-GPUGRID_TEST_ATM_40STEP_20261023-21-40-RND1373_0
Workunit	31625573
Created	27 Oct 2026, 14:29:51 UTC
Sent	27 Oct 2026, 14:29:57 UTC
Report deadline	1 Nov 2026, 14:29:57 UTC
Received	28 Oct 2026, 7:48:27 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	654520
Run time	12 min 27 sec
CPU time	11 min 36 sec
Validate state	Valid
Credit	60,000.00
Device peak FLOPS	107,364.84 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	754.85 MB
Peak swap size	13.25 GB
Peak disk usage	3.03 GB
Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
23:05:38 (16032): wrapper (7.9.26016): starting
23:05:38 (16032): 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
23:05:39 (16032): Library/usr/bin/tar.exe exited; CPU time 0.015625
23:05:39 (16032): 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) : {3835599} normal block at 0x000002196161EF10, 8 bytes long.
 Data: <  ]a    > 00 00 5D 61 19 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3834088} normal block at 0x00000219616263B0, 1080 bytes long.
 Data: <x?      4       > 78 3F 00 00 CD CD CD CD 34 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {320} normal block at 0x0000021961622A60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
14:49:57 (19536): wrapper (7.9.26016): starting
14:49:57 (19536): 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) : {1824} normal block at 0x00000217724F5F40, 8 bytes long.
 Data: <  Ir    > 00 00 49 72 17 02 00 00 
..\lib\diagnostics_win.cpp(417) : {313} normal block at 0x00000217724F6F10, 1080 bytes long.
 Data: < 3      H       > 8C 33 00 00 CD CD CD CD 48 01 00 00 00 00 00 00 
Object dump complete.
15:43:09 (14848): wrapper (7.9.26016): starting
15:43:09 (14848): 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
15:48:12 (14848): C:/Windows/system32/cmd.exe exited; CPU time 284.468750
15:48:12 (14848): 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: 4981618 bytes.
Dumping objects ->
{1912} normal block at 0x0000025638F73A10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1901} normal block at 0x0000025638F74030, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1890} normal block at 0x0000025638F73FC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1879} normal block at 0x0000025638F73EE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1868} normal block at 0x0000025638F73D90, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1837} normal block at 0x0000025638F6EB80, 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) : {1824} normal block at 0x0000025638F75DE0, 8 bytes long.
 Data: <   8V   > 00 00 F2 38 56 02 00 00 
{314} normal block at 0x0000025638F75D90, 8 bytes long.
 Data: < m 8V   > B0 6D F7 38 56 02 00 00 
{305} normal block at 0x0000025638F66530, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{304} normal block at 0x0000025638F76830, 16 bytes long.
 Data: < l 8V           > B8 6C F7 38 56 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000025638F75BB0, 16 bytes long.
 Data: < l 8V           > 90 6C F7 38 56 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000025638F6EE50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{301} normal block at 0x0000025638F75E80, 16 bytes long.
 Data: <hl 8V           > 68 6C F7 38 56 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000025638F75B10, 16 bytes long.
 Data: <@l 8V           > 40 6C F7 38 56 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000025638F75D40, 16 bytes long.
 Data: < l 8V           > 18 6C F7 38 56 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000025638F75B60, 16 bytes long.
 Data: < k 8V           > F0 6B F7 38 56 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000025638F73D20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{296} normal block at 0x0000025638F76150, 16 bytes long.
 Data: < V 8V           > B8 56 F7 38 56 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000025638F6FA50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{294} normal block at 0x0000025638F76790, 16 bytes long.
 Data: < V 8V           > 90 56 F7 38 56 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000025638F759D0, 16 bytes long.
 Data: <hV 8V           > 68 56 F7 38 56 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025638F76420, 16 bytes long.
 Data: <@V 8V           > 40 56 F7 38 56 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025638F763D0, 16 bytes long.
 Data: < V 8V           > 18 56 F7 38 56 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025638F767E0, 16 bytes long.
 Data: < U 8V           > F0 55 F7 38 56 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025638F768D0, 16 bytes long.
 Data: < U 8V           > C8 55 F7 38 56 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025638F6F870, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{286} normal block at 0x0000025638F75E30, 16 bytes long.
 Data: < U 8V           > A0 55 F7 38 56 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025638F755A0, 320 bytes long.
 Data: <0^ 8V   p  8V   > 30 5E F7 38 56 02 00 00 70 F8 F6 38 56 02 00 00 
{284} normal block at 0x0000025638F75ED0, 16 bytes long.
 Data: < k 8V           > D0 6B F7 38 56 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025638F761A0, 16 bytes long.
 Data: < k 8V           > A8 6B F7 38 56 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025638F6F9F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{281} normal block at 0x0000025638F75CF0, 16 bytes long.
 Data: < k 8V           > 80 6B F7 38 56 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025638F6F7B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{279} normal block at 0x0000025638F75AC0, 16 bytes long.
 Data: < j 8V           > C8 6A F7 38 56 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025638F75A70, 16 bytes long.
 Data: < j 8V           > A0 6A F7 38 56 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025638F75CA0, 16 bytes long.
 Data: <xj 8V           > 78 6A F7 38 56 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025638F75C50, 16 bytes long.
 Data: <Pj 8V           > 50 6A F7 38 56 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025638F75A20, 16 bytes long.
 Data: <(j 8V           > 28 6A F7 38 56 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025638F762E0, 16 bytes long.
 Data: < j 8V           > 00 6A F7 38 56 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000025638F75C00, 16 bytes long.
 Data: < > 8V           > 00 3E F7 38 56 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025638F73E00, 40 bytes long.
 Data: < \ 8V      8V   > 00 5C F7 38 56 02 00 00 80 EB F6 38 56 02 00 00 
{270} normal block at 0x0000025638F766F0, 16 bytes long.
 Data: < i 8V           > E0 69 F7 38 56 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025638F76240, 16 bytes long.
 Data: < i 8V           > B8 69 F7 38 56 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025638F6F8D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{267} normal block at 0x0000025638F76380, 16 bytes long.
 Data: < i 8V           > 90 69 F7 38 56 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025638F76990, 992 bytes long.
 Data: < c 8V      8V   > 80 63 F7 38 56 02 00 00 D0 F8 F6 38 56 02 00 00 
{102} normal block at 0x0000025638F6F930, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{101} normal block at 0x0000025638F6DC60, 16 bytes long.
 Data: <P? 8V           > 50 3F F7 38 56 02 00 00 00 00 00 00 00 00 00 00 
{100} normal block at 0x0000025638F73F50, 40 bytes long.
 Data: <`  8V   0  8V   > 60 DC F6 38 56 02 00 00 30 F9 F6 38 56 02 00 00 
{77} normal block at 0x0000025638F6D580, 16 bytes long.
 Data: <  Z             > 80 EA 5A D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000025638F6D300, 16 bytes long.
 Data: <@ Z             > 40 E9 5A D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000025638F6DBC0, 16 bytes long.
 Data: < WW             > F8 57 57 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000025638F6D5D0, 16 bytes long.
 Data: < WW             > D8 57 57 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000025638F6D4E0, 16 bytes long.
 Data: <P W             > 50 04 57 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000025638F6DAD0, 16 bytes long.
 Data: <0 W             > 30 04 57 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000025638F6DFD0, 16 bytes long.
 Data: <  W             > E0 02 57 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000025638F6DB20, 16 bytes long.
 Data: <  W             > 10 04 57 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000025638F6DE40, 16 bytes long.
 Data: <p W             > 70 04 57 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000025638F6DC10, 16 bytes long.
 Data: <  U             > 18 C0 55 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>