Task 38680493

Name	test_506-GPUGRID_TEST_ATM_40STEP_20261023-28-40-RND4928_0
Workunit	31622212
Created	27 Oct 2026, 0:11:07 UTC
Sent	27 Oct 2026, 0:11:10 UTC
Report deadline	1 Nov 2026, 0:11:10 UTC
Received	27 Oct 2026, 19:07:37 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	163955
Run time	18 min 37 sec
CPU time	15 min 25 sec
Validate state	Valid
Credit	60,000.00
Device peak FLOPS	31,424.04 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	708.68 MB
Peak swap size	8.44 GB
Peak disk usage	3.03 GB
Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
01:42:29 (9524): wrapper (7.9.26016): starting
01:42:29 (9524): 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
01:42:30 (9524): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:42:30 (9524): 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 'G:\PROGRAM1\BOINC\DATA\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 'G:\PROGRAM1\BOINC\DATA\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) : {3835200} normal block at 0x0000019CFC58D7B0, 8 bytes long.
 Data: <        > 00 00 A4 FC 9C 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x0000019CFC57DAF0, 1080 bytes long.
 Data: <,               > 2C A3 00 00 CD CD CD CD 80 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000019CFC591F50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
19:51:51 (24792): wrapper (7.9.26016): starting
19:51:51 (24792): 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 "G:\PROGRAM1\BOINC\DATA\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
20:07:14 (24792): C:/Windows/system32/cmd.exe exited; CPU time 784.656250
20:07:14 (24792): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 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: 16352798 bytes.
Dumping objects ->
{1632} normal block at 0x000001BB20D650F0, 48 bytes long.
 Data: <PATH=G:\PROGRAM1> 50 41 54 48 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 
{1621} normal block at 0x000001BB20D651D0, 48 bytes long.
 Data: <HOME=G:\PROGRAM1> 48 4F 4D 45 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 
{1610} normal block at 0x000001BB20D64E50, 48 bytes long.
 Data: <TMP=G:\PROGRAM1\> 54 4D 50 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 5C 
{1599} normal block at 0x000001BB20D652B0, 48 bytes long.
 Data: <TEMP=G:\PROGRAM1> 54 45 4D 50 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 
{1588} normal block at 0x000001BB20D64D70, 48 bytes long.
 Data: <TMPDIR=G:\PROGRA> 54 4D 50 44 49 52 3D 47 3A 5C 50 52 4F 47 52 41 
{1557} normal block at 0x000001BB20D55390, 64 bytes long.
 Data: <PATH=G:\PROGRAM1> 50 41 54 48 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 
{1546} normal block at 0x000001BB20D4E9E0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {1543} normal block at 0x000001BB20D6A260, 8 bytes long.
 Data: <  ,!    > 00 00 2C 21 BB 01 00 00 
{916} normal block at 0x000001BB20D69450, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{308} normal block at 0x000001BB20D69900, 8 bytes long.
 Data: <        > D0 8F D6 20 BB 01 00 00 
{299} normal block at 0x000001BB20D567A0, 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 0x000001BB20D69720, 16 bytes long.
 Data: <                > 18 A9 D6 20 BB 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001BB20D69BD0, 16 bytes long.
 Data: <                > F0 A8 D6 20 BB 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001BB20D63FA0, 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 0x000001BB20D6A580, 16 bytes long.
 Data: <                > C8 A8 D6 20 BB 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001BB20D69D10, 16 bytes long.
 Data: <                > A0 A8 D6 20 BB 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001BB20D69680, 16 bytes long.
 Data: <x               > 78 A8 D6 20 BB 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001BB20D6A210, 16 bytes long.
 Data: <P               > 50 A8 D6 20 BB 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001BB20D64C20, 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 0x000001BB20D69A40, 16 bytes long.
 Data: < E              > F8 45 D5 20 BB 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001BB20D63A60, 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 0x000001BB20D696D0, 16 bytes long.
 Data: < E              > D0 45 D5 20 BB 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001BB20D6A1C0, 16 bytes long.
 Data: < E              > A8 45 D5 20 BB 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001BB20D69B30, 16 bytes long.
 Data: < E              > 80 45 D5 20 BB 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001BB20D6A120, 16 bytes long.
 Data: <XE              > 58 45 D5 20 BB 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001BB20D69E50, 16 bytes long.
 Data: <0E              > 30 45 D5 20 BB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BB20D69CC0, 16 bytes long.
 Data: < E              > 08 45 D5 20 BB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001BB20D63CA0, 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 0x000001BB20D69B80, 16 bytes long.
 Data: < D              > E0 44 D5 20 BB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001BB20D544E0, 320 bytes long.
 Data: <         <      > 80 9B D6 20 BB 01 00 00 A0 3C D6 20 BB 01 00 00 
{278} normal block at 0x000001BB20D699F0, 16 bytes long.
 Data: <0               > 30 A8 D6 20 BB 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001BB20D6A300, 16 bytes long.
 Data: <                > 08 A8 D6 20 BB 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001BB20D63E80, 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 0x000001BB20D6A530, 16 bytes long.
 Data: <                > E0 A7 D6 20 BB 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001BB20D639A0, 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 0x000001BB20D698B0, 16 bytes long.
 Data: <(               > 28 A7 D6 20 BB 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001BB20D69950, 16 bytes long.
 Data: <                > 00 A7 D6 20 BB 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001BB20D6A4E0, 16 bytes long.
 Data: <                > D8 A6 D6 20 BB 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001BB20D6A2B0, 16 bytes long.
 Data: <                > B0 A6 D6 20 BB 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001BB20D69D60, 16 bytes long.
 Data: <                > 88 A6 D6 20 BB 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001BB20D6A080, 16 bytes long.
 Data: <`               > 60 A6 D6 20 BB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001BB20D6A490, 16 bytes long.
 Data: < M              > 00 4D D6 20 BB 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001BB20D64D00, 40 bytes long.
 Data: <         S      > 90 A4 D6 20 BB 01 00 00 90 53 D5 20 BB 01 00 00 
{264} normal block at 0x000001BB20D6A3F0, 16 bytes long.
 Data: <@               > 40 A6 D6 20 BB 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001BB20D6A3A0, 16 bytes long.
 Data: <                > 18 A6 D6 20 BB 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001BB20D63640, 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 0x000001BB20D69F40, 16 bytes long.
 Data: <                > F0 A5 D6 20 BB 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001BB20D6A5F0, 992 bytes long.
 Data: <@       @6      > 40 9F D6 20 BB 01 00 00 40 36 D6 20 BB 01 00 00 
{96} normal block at 0x000001BB20D63C40, 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 0x000001BB20D61580, 16 bytes long.
 Data: <0O              > 30 4F D6 20 BB 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001BB20D64F30, 40 bytes long.
 Data: <        @<      > 80 15 D6 20 BB 01 00 00 40 3C D6 20 BB 01 00 00 
{73} normal block at 0x000001BB20D62070, 16 bytes long.
 Data: <   7            > 80 EA F5 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001BB20D61530, 16 bytes long.
 Data: <@  7            > 40 E9 F5 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001BB20D61AD0, 16 bytes long.
 Data: < W 7            > F8 57 F2 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001BB20D61490, 16 bytes long.
 Data: < W 7            > D8 57 F2 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001BB20D61DF0, 16 bytes long.
 Data: <P  7            > 50 04 F2 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001BB20D618F0, 16 bytes long.
 Data: <0  7            > 30 04 F2 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001BB20D61C60, 16 bytes long.
 Data: <   7            > E0 02 F2 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001BB20D62110, 16 bytes long.
 Data: <   7            > 10 04 F2 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001BB20D61260, 16 bytes long.
 Data: <p  7            > 70 04 F2 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001BB20D61B70, 16 bytes long.
 Data: <   7            > 18 C0 F0 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>