Task 38664494

Name	test_837-GPUGRID_TEST_ATM_40STEP_20261023-3-40-RND4773_0
Workunit	31607639
Created	24 Oct 2026, 23:41:44 UTC
Sent	24 Oct 2026, 23:41:51 UTC
Report deadline	29 Oct 2026, 23:41:51 UTC
Received	27 Oct 2026, 11:02:03 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	561090
Run time	44 min 53 sec
CPU time	44 min 53 sec
Validate state	Valid
Credit	60,000.00
Device peak FLOPS	8,189.73 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	3.83 GB
Peak swap size	3.76 GB
Peak disk usage	3.03 GB
Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
22:55:49 (11816): wrapper (7.9.26016): starting
22:55:49 (11816): 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
22:56:08 (11816): Library/usr/bin/tar.exe exited; CPU time 0.218750
22:56:08 (11816): 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\4\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\4\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) : {3835103} normal block at 0x00000190C0E55FB0, 8 bytes long.
 Data: <        > 00 00 86 C2 90 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833950} normal block at 0x00000190C2851CA0, 1080 bytes long.
 Data: < H      0       > 90 48 00 00 CD CD CD CD 30 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x00000190C0E60660, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
05:06:14 (10084): wrapper (7.9.26016): starting
05:06:14 (10084): 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\4\tmp already exists.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1453} normal block at 0x000001FD6F9C1780, 8 bytes long.
 Data: <   o    > 00 00 97 6F FD 01 00 00 
..\lib\diagnostics_win.cpp(417) : {300} normal block at 0x000001FD6F9C3CA0, 1080 bytes long.
 Data: < "              > D8 22 00 00 CD CD CD CD A8 00 00 00 00 00 00 00 
Object dump complete.
05:25:48 (18272): wrapper (7.9.26016): starting
05:25:48 (18272): 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\4\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1453} normal block at 0x0000022E45C71870, 8 bytes long.
 Data: <   E.   > 00 00 C3 45 2E 02 00 00 
..\lib\diagnostics_win.cpp(417) : {300} normal block at 0x0000022E45C73C50, 1080 bytes long.
 Data: <dg      D       > 64 67 00 00 CD CD CD CD 44 01 00 00 00 00 00 00 
Object dump complete.
05:55:36 (28836): wrapper (7.9.26016): starting
05:55:36 (28836): 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\4\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
06:01:17 (28836): C:/Windows/system32/cmd.exe exited; CPU time 278.968750
06:01:17 (28836): 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: 6613538 bytes.
Dumping objects ->
{1541} normal block at 0x000001E7801BD260, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1530} normal block at 0x000001E7801BD6C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1519} normal block at 0x000001E7801BD650, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1508} normal block at 0x000001E7801BD1F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1497} normal block at 0x000001E7801BD030, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1466} normal block at 0x000001E7801ABBD0, 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) : {1453} normal block at 0x000001E7801C2400, 8 bytes long.
 Data: <        > 00 00 A4 81 E7 01 00 00 
{301} normal block at 0x000001E7801C14B0, 8 bytes long.
 Data: < <      > A0 3C 1C 80 E7 01 00 00 
{292} normal block at 0x000001E7801A6290, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000001E7801C2130, 16 bytes long.
 Data: < ;              > A8 3B 1C 80 E7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E7801C2090, 16 bytes long.
 Data: < ;              > 80 3B 1C 80 E7 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E7801BABF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000001E7801C16E0, 16 bytes long.
 Data: <X;              > 58 3B 1C 80 E7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E7801C1640, 16 bytes long.
 Data: <0;              > 30 3B 1C 80 E7 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E7801C23B0, 16 bytes long.
 Data: < ;              > 08 3B 1C 80 E7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E7801C1550, 16 bytes long.
 Data: < :              > E0 3A 1C 80 E7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E7801BD730, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000001E7801C20E0, 16 bytes long.
 Data: <h               > 68 BB 1A 80 E7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E7801BAC50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000001E7801C1FF0, 16 bytes long.
 Data: <@               > 40 BB 1A 80 E7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E7801C1870, 16 bytes long.
 Data: <                > 18 BB 1A 80 E7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E7801C1F50, 16 bytes long.
 Data: <                > F0 BA 1A 80 E7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E7801C2360, 16 bytes long.
 Data: <                > C8 BA 1A 80 E7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E7801C1A50, 16 bytes long.
 Data: <                > A0 BA 1A 80 E7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E7801C1820, 16 bytes long.
 Data: <x               > 78 BA 1A 80 E7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E7801BB730, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000001E7801C1F00, 16 bytes long.
 Data: <P               > 50 BA 1A 80 E7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E7801ABA50, 320 bytes long.
 Data: <        0       > 00 1F 1C 80 E7 01 00 00 30 B7 1B 80 E7 01 00 00 
{271} normal block at 0x000001E7801C1500, 16 bytes long.
 Data: < :              > C0 3A 1C 80 E7 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E7801C1E10, 16 bytes long.
 Data: < :              > 98 3A 1C 80 E7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E7801BB8B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000001E7801C1CD0, 16 bytes long.
 Data: <p:              > 70 3A 1C 80 E7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E7801BB850, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000001E7801C2040, 16 bytes long.
 Data: < 9              > B8 39 1C 80 E7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E7801C1A00, 16 bytes long.
 Data: < 9              > 90 39 1C 80 E7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E7801C18C0, 16 bytes long.
 Data: <h9              > 68 39 1C 80 E7 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E7801C15A0, 16 bytes long.
 Data: <@9              > 40 39 1C 80 E7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E7801C1DC0, 16 bytes long.
 Data: < 9              > 18 39 1C 80 E7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E7801C1D70, 16 bytes long.
 Data: < 8              > F0 38 1C 80 E7 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E7801C2180, 16 bytes long.
 Data: <                > 10 D1 1B 80 E7 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E7801BD110, 40 bytes long.
 Data: < !              > 80 21 1C 80 E7 01 00 00 D0 BB 1A 80 E7 01 00 00 
{257} normal block at 0x000001E7801C1B40, 16 bytes long.
 Data: < 8              > D0 38 1C 80 E7 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001E7801C1AA0, 16 bytes long.
 Data: < 8              > A8 38 1C 80 E7 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001E7801BAB30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000001E7801C17D0, 16 bytes long.
 Data: < 8              > 80 38 1C 80 E7 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001E7801C3880, 992 bytes long.
 Data: <        0       > D0 17 1C 80 E7 01 00 00 30 AB 1B 80 E7 01 00 00 
{89} normal block at 0x000001E7801BAFB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000001E7801B5F70, 16 bytes long.
 Data: <                > A0 D0 1B 80 E7 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001E7801BD0A0, 40 bytes long.
 Data: <p_              > 70 5F 1B 80 E7 01 00 00 B0 AF 1B 80 E7 01 00 00 
{66} normal block at 0x000001E7801B6B00, 16 bytes long.
 Data: <                > 80 EA A2 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E7801B6970, 16 bytes long.
 Data: <@               > 40 E9 A2 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E7801B5E30, 16 bytes long.
 Data: < W              > F8 57 9F 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E7801B5ED0, 16 bytes long.
 Data: < W              > D8 57 9F 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E7801B6380, 16 bytes long.
 Data: <P               > 50 04 9F 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E7801B5D90, 16 bytes long.
 Data: <0               > 30 04 9F 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E7801B6BA0, 16 bytes long.
 Data: <                > E0 02 9F 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001E7801B5D40, 16 bytes long.
 Data: <                > 10 04 9F 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001E7801B5F20, 16 bytes long.
 Data: <p               > 70 04 9F 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001E7801B67E0, 16 bytes long.
 Data: <                > 18 C0 9D 99 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>