Task 38647430

Name	test_327-GPUGRID_TEST_ATM_4STEP_20261023-0-4-RND1127_0
Workunit	31592164
Created	23 Oct 2026, 20:09:13 UTC
Sent	23 Oct 2026, 20:10:18 UTC
Report deadline	28 Oct 2026, 20:10:18 UTC
Received	26 Oct 2026, 3:12:32 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	639300
Run time	1 hours 32 min 46 sec
CPU time	1 hours 32 min 28 sec
Validate state	Valid
Credit	60,000.00
Device peak FLOPS	2,491.90 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	804.50 MB
Peak swap size	5.25 GB
Peak disk usage	2.97 GB
Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
16:11:58 (18588): wrapper (7.9.26016): starting
16:11:58 (18588): 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
16:11:59 (18588): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:11:59 (18588): 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) : {3835341} normal block at 0x0000024A4612C8E0, 8 bytes long.
 Data: <  bFJ   > 00 00 62 46 4A 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x0000024A47EC9030, 1080 bytes long.
 Data: <Lk              > 4C 6B 00 00 CD CD CD CD 0C 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000024A4612D3A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
16:19:20 (34784): wrapper (7.9.26016): starting
16:19:20 (34784): 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) : {1685} normal block at 0x0000026B82423D90, 8 bytes long.
 Data: <  z k   > 00 00 7A 82 6B 02 00 00 
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x0000026B82425160, 1080 bytes long.
 Data: <hk      X       > 68 6B 00 00 CD CD CD CD 58 01 00 00 00 00 00 00 
Object dump complete.
19:26:08 (7780): wrapper (7.9.26016): starting
19:26:08 (7780): 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) : {1685} normal block at 0x000001767F163D50, 8 bytes long.
 Data: <  Y v   > 00 00 59 7F 76 01 00 00 
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x000001767F164E50, 1080 bytes long.
 Data: <tE      P       > 74 45 00 00 CD CD CD CD 50 01 00 00 00 00 00 00 
Object dump complete.
08:40:51 (1432): wrapper (7.9.26016): starting
08:40:51 (1432): 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) : {1685} normal block at 0x000002EB1EA34A80, 8 bytes long.
 Data: <        > 00 00 9B 1E EB 02 00 00 
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x000002EB1EA354F0, 1080 bytes long.
 Data: < [      X       > C4 5B 00 00 CD CD CD CD 58 01 00 00 00 00 00 00 
Object dump complete.
11:09:32 (16576): wrapper (7.9.26016): starting
11:09:32 (16576): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1685} normal block at 0x00000208B5DA3AD0, 8 bytes long.
 Data: <  !     > 00 00 21 B6 08 02 00 00 
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x00000208B5DA4E50, 1080 bytes long.
 Data: <        @       > 08 19 00 00 CD CD CD CD 40 01 00 00 00 00 00 00 
Object dump complete.
11:29:06 (22568): wrapper (7.9.26016): starting
11:29:06 (22568): 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) : {1685} normal block at 0x0000018412D04990, 8 bytes long.
 Data: <        > 00 00 07 13 84 01 00 00 
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x0000018412D054F0, 1080 bytes long.
 Data: <l       @       > 6C 83 00 00 CD CD CD CD 40 01 00 00 00 00 00 00 
Object dump complete.
12:12:41 (28668): wrapper (7.9.26016): starting
12:12:41 (28668): 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
13:27:34 (28668): C:/Windows/system32/cmd.exe exited; CPU time 4478.046875
13:27:34 (28668): 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: 73382394 bytes.
Dumping objects ->
{1773} normal block at 0x000001EEF57935D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1762} normal block at 0x000001EEF5793410, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1751} normal block at 0x000001EEF57932C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1740} normal block at 0x000001EEF5793720, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1729} normal block at 0x000001EEF5793870, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1698} normal block at 0x000001EEF57897F0, 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) : {1685} normal block at 0x000001EEF57939D0, 8 bytes long.
 Data: <        > 00 00 B5 F5 EE 01 00 00 
{307} normal block at 0x000001EEF57946F0, 8 bytes long.
 Data: <`Qy     > 60 51 79 F5 EE 01 00 00 
{298} normal block at 0x000001EEF57865C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001EEF5794060, 16 bytes long.
 Data: <hPy             > 68 50 79 F5 EE 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001EEF5793A70, 16 bytes long.
 Data: <@Py             > 40 50 79 F5 EE 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001EEF578E5D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001EEF5794600, 16 bytes long.
 Data: < Py             > 18 50 79 F5 EE 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001EEF5794560, 16 bytes long.
 Data: < Oy             > F0 4F 79 F5 EE 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001EEF5794290, 16 bytes long.
 Data: < Oy             > C8 4F 79 F5 EE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001EEF5794880, 16 bytes long.
 Data: < Oy             > A0 4F 79 F5 EE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001EEF5793560, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001EEF5793A20, 16 bytes long.
 Data: <8 w             > 38 BA 77 F5 EE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001EEF578E570, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001EEF5793F70, 16 bytes long.
 Data: <  w             > 10 BA 77 F5 EE 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001EEF57941F0, 16 bytes long.
 Data: <  w             > E8 B9 77 F5 EE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001EEF5793BB0, 16 bytes long.
 Data: <  w             > C0 B9 77 F5 EE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001EEF5793E80, 16 bytes long.
 Data: <  w             > 98 B9 77 F5 EE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001EEF5794510, 16 bytes long.
 Data: <p w             > 70 B9 77 F5 EE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EEF5794380, 16 bytes long.
 Data: <H w             > 48 B9 77 F5 EE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EEF578E930, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001EEF57948D0, 16 bytes long.
 Data: <  w             > 20 B9 77 F5 EE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EEF577B920, 320 bytes long.
 Data: < Hy     0 x     > D0 48 79 F5 EE 01 00 00 30 E9 78 F5 EE 01 00 00 
{277} normal block at 0x000001EEF5793CF0, 16 bytes long.
 Data: < Oy             > 80 4F 79 F5 EE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001EEF57944C0, 16 bytes long.
 Data: <XOy             > 58 4F 79 F5 EE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EEF578E990, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001EEF5794010, 16 bytes long.
 Data: <0Oy             > 30 4F 79 F5 EE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EEF578E2D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001EEF5793980, 16 bytes long.
 Data: <xNy             > 78 4E 79 F5 EE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001EEF57945B0, 16 bytes long.
 Data: <PNy             > 50 4E 79 F5 EE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001EEF5794740, 16 bytes long.
 Data: <(Ny             > 28 4E 79 F5 EE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001EEF57942E0, 16 bytes long.
 Data: < Ny             > 00 4E 79 F5 EE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001EEF5794470, 16 bytes long.
 Data: < My             > D8 4D 79 F5 EE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EEF5793B60, 16 bytes long.
 Data: < My             > B0 4D 79 F5 EE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001EEF5794790, 16 bytes long.
 Data: < 4y             > F0 34 79 F5 EE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EEF57934F0, 40 bytes long.
 Data: < Gy       x     > 90 47 79 F5 EE 01 00 00 F0 97 78 F5 EE 01 00 00 
{263} normal block at 0x000001EEF5793B10, 16 bytes long.
 Data: < My             > 90 4D 79 F5 EE 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001EEF5794420, 16 bytes long.
 Data: <hMy             > 68 4D 79 F5 EE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001EEF578E810, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001EEF5794330, 16 bytes long.
 Data: <@My             > 40 4D 79 F5 EE 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001EEF5794D40, 992 bytes long.
 Data: <0Cy       x     > 30 43 79 F5 EE 01 00 00 10 E8 78 F5 EE 01 00 00 
{95} normal block at 0x000001EEF578EB70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001EEF578C7E0, 16 bytes long.
 Data: < 8y             > 00 38 79 F5 EE 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001EEF5793800, 40 bytes long.
 Data: <  x     p x     > E0 C7 78 F5 EE 01 00 00 70 EB 78 F5 EE 01 00 00 
{72} normal block at 0x000001EEF578C740, 16 bytes long.
 Data: <  [g            > 80 EA 5B 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001EEF578C6F0, 16 bytes long.
 Data: <@ [g            > 40 E9 5B 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001EEF578BD90, 16 bytes long.
 Data: < WXg            > F8 57 58 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001EEF578B8E0, 16 bytes long.
 Data: < WXg            > D8 57 58 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001EEF578BA20, 16 bytes long.
 Data: <P Xg            > 50 04 58 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001EEF578C830, 16 bytes long.
 Data: <0 Xg            > 30 04 58 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001EEF578C240, 16 bytes long.
 Data: <  Xg            > E0 02 58 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001EEF578C1F0, 16 bytes long.
 Data: <  Xg            > 10 04 58 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EEF578BB60, 16 bytes long.
 Data: <p Xg            > 70 04 58 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EEF578C6A0, 16 bytes long.
 Data: <  Vg            > 18 C0 56 67 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>