Task 38675927

Name test_19-GPUGRID_TEST_ATM_40STEP_20261023-11-40-RND5085_0
Workunit 31617872
Created 26 Oct 2026, 9:44:20 UTC
Sent 26 Oct 2026, 9:44:24 UTC
Report deadline 31 Oct 2026, 9:44:24 UTC
Received 28 Oct 2026, 15:46:53 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627928
Run time 18 min 13 sec
CPU time 16 min 59 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 84,053.55 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 742.36 MB
Peak swap size 13.15 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:45:27 (16672): wrapper (7.9.26016): starting
10:45:27 (16672): 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
10:45:28 (16672): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:45:28 (16672): 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\32\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\32\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) : {3835131} normal block at 0x0000021617C5FDE0, 8 bytes long.
 Data: <        > 00 00 10 18 16 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833966} normal block at 0x000002161990EB70, 1080 bytes long.
 Data: <$       H       > 24 0D 00 00 CD CD CD CD 48 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000021617C61B60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
07:38:44 (24760): wrapper (7.9.26016): starting
07:38:44 (24760): 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 "C:\ProgramData\BOINC\slots\32\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1473} normal block at 0x00000227735F6E30, 8 bytes long.
 Data: <   s'   > 00 00 AE 73 27 02 00 00 
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x00000227735F73B0, 1080 bytes long.
 Data: < f      8       > 00 66 00 00 CD CD CD CD 38 01 00 00 00 00 00 00 
Object dump complete.
18:22:27 (9140): wrapper (7.9.26016): starting
18:22:27 (9140): 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 "C:\ProgramData\BOINC\slots\32\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1473} normal block at 0x0000025E00D86CA0, 8 bytes long.
 Data: <    ^   > 00 00 D4 00 5E 02 00 00 
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x0000025E00D873B0, 1080 bytes long.
 Data: < Z      P       > CC 5A 00 00 CD CD CD CD 50 01 00 00 00 00 00 00 
Object dump complete.
13:02:37 (21612): wrapper (7.9.26016): starting
13:02:37 (21612): 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 "C:\ProgramData\BOINC\slots\32\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1473} normal block at 0x0000019E92A26220, 8 bytes long.
 Data: <        > 00 00 FD 92 9E 01 00 00 
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x0000019E92A27290, 1080 bytes long.
 Data: <|W      \       > 7C 57 00 00 CD CD CD CD 5C 01 00 00 00 00 00 00 
Object dump complete.
16:41:58 (22224): wrapper (7.9.26016): starting
16:41:58 (22224): 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 "C:\ProgramData\BOINC\slots\32\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
16:46:26 (22224): C:/Windows/system32/cmd.exe exited; CPU time 243.984375
16:46:26 (22224): 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: 5052687 bytes.
Dumping objects ->
{1561} normal block at 0x0000017C6C9D57B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1550} normal block at 0x0000017C6C9D59E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1539} normal block at 0x0000017C6C9D5A50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1528} normal block at 0x0000017C6C9D5740, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1517} normal block at 0x0000017C6C9D53C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1486} normal block at 0x0000017C6C9BFA60, 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) : {1473} normal block at 0x0000017C6C9D6B60, 8 bytes long.
 Data: <   l|   > 00 00 EE 6C 7C 01 00 00 
{309} normal block at 0x0000017C6C9D6430, 8 bytes long.
 Data: < s l|   > B0 73 9D 6C 7C 01 00 00 
{300} normal block at 0x0000017C6C9C6920, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x0000017C6C9D6A70, 16 bytes long.
 Data: < r l|           > B8 72 9D 6C 7C 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000017C6C9D65C0, 16 bytes long.
 Data: < r l|           > 90 72 9D 6C 7C 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000017C6C9CE470, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000017C6C9D6D90, 16 bytes long.
 Data: <hr l|           > 68 72 9D 6C 7C 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000017C6C9D6C50, 16 bytes long.
 Data: <@r l|           > 40 72 9D 6C 7C 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000017C6C9D6160, 16 bytes long.
 Data: < r l|           > 18 72 9D 6C 7C 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000017C6C9D6570, 16 bytes long.
 Data: < q l|           > F0 71 9D 6C 7C 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000017C6C9D5AC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x0000017C6C9D6C00, 16 bytes long.
 Data: <8  l|           > 38 98 9C 6C 7C 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000017C6C9CE350, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x0000017C6C9D6CA0, 16 bytes long.
 Data: <   l|           > 10 98 9C 6C 7C 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000017C6C9D6020, 16 bytes long.
 Data: <   l|           > E8 97 9C 6C 7C 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000017C6C9D6ED0, 16 bytes long.
 Data: <   l|           > C0 97 9C 6C 7C 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000017C6C9D6BB0, 16 bytes long.
 Data: <   l|           > 98 97 9C 6C 7C 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000017C6C9D6DE0, 16 bytes long.
 Data: <p  l|           > 70 97 9C 6C 7C 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000017C6C9D6480, 16 bytes long.
 Data: <H  l|           > 48 97 9C 6C 7C 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000017C6C9CDAB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x0000017C6C9D67A0, 16 bytes long.
 Data: <   l|           > 20 97 9C 6C 7C 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000017C6C9C9720, 320 bytes long.
 Data: < g l|      l|   > A0 67 9D 6C 7C 01 00 00 B0 DA 9C 6C 7C 01 00 00 
{279} normal block at 0x0000017C6C9D6B10, 16 bytes long.
 Data: < q l|           > D0 71 9D 6C 7C 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000017C6C9D6520, 16 bytes long.
 Data: < q l|           > A8 71 9D 6C 7C 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000017C6C9CE530, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x0000017C6C9D64D0, 16 bytes long.
 Data: < q l|           > 80 71 9D 6C 7C 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000017C6C9CDED0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x0000017C6C9D63E0, 16 bytes long.
 Data: < p l|           > C8 70 9D 6C 7C 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000017C6C9D62F0, 16 bytes long.
 Data: < p l|           > A0 70 9D 6C 7C 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000017C6C9D6AC0, 16 bytes long.
 Data: <xp l|           > 78 70 9D 6C 7C 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000017C6C9D5FD0, 16 bytes long.
 Data: <Pp l|           > 50 70 9D 6C 7C 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000017C6C9D6390, 16 bytes long.
 Data: <(p l|           > 28 70 9D 6C 7C 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000017C6C9D6A20, 16 bytes long.
 Data: < p l|           > 00 70 9D 6C 7C 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000017C6C9D6700, 16 bytes long.
 Data: < U l|           > 10 55 9D 6C 7C 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000017C6C9D5510, 40 bytes long.
 Data: < g l|   `  l|   > 00 67 9D 6C 7C 01 00 00 60 FA 9B 6C 7C 01 00 00 
{265} normal block at 0x0000017C6C9D6D40, 16 bytes long.
 Data: < o l|           > E0 6F 9D 6C 7C 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000017C6C9D66B0, 16 bytes long.
 Data: < o l|           > B8 6F 9D 6C 7C 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000017C6C9CDE70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x0000017C6C9D60C0, 16 bytes long.
 Data: < o l|           > 90 6F 9D 6C 7C 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000017C6C9D6F90, 992 bytes long.
 Data: < ` l|   p  l|   > C0 60 9D 6C 7C 01 00 00 70 DE 9C 6C 7C 01 00 00 
{97} normal block at 0x0000017C6C9CDC30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x0000017C6C9D0600, 16 bytes long.
 Data: <   l|           > 90 DA 9B 6C 7C 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000017C6C9BDA90, 40 bytes long.
 Data: <   l|   0  l|   > 00 06 9D 6C 7C 01 00 00 30 DC 9C 6C 7C 01 00 00 
{74} normal block at 0x0000017C6C9CFF20, 16 bytes long.
 Data: <                > 80 EA C6 14 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000017C6C9CFED0, 16 bytes long.
 Data: <@               > 40 E9 C6 14 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000017C6C9CFC50, 16 bytes long.
 Data: < W              > F8 57 C3 14 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000017C6C9D0510, 16 bytes long.
 Data: < W              > D8 57 C3 14 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000017C6C9D0560, 16 bytes long.
 Data: <P               > 50 04 C3 14 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000017C6C9CFB10, 16 bytes long.
 Data: <0               > 30 04 C3 14 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000017C6C9D01A0, 16 bytes long.
 Data: <                > E0 02 C3 14 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000017C6C9D07E0, 16 bytes long.
 Data: <                > 10 04 C3 14 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000017C6C9CF980, 16 bytes long.
 Data: <p               > 70 04 C3 14 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000017C6C9D0240, 16 bytes long.
 Data: <                > 18 C0 C1 14 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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