Task 38602981

Name	BACE_A32_A03_r0_1-QUICO_ATM_GAFF2_NAGL_BACE-5-6-RND0407_0
Workunit	31557307
Created	10 Apr 2026, 10:07:08 UTC
Sent	10 Apr 2026, 10:07:21 UTC
Report deadline	15 Apr 2026, 10:07:21 UTC
Received	13 Apr 2026, 7:30:42 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	624241
Run time	3 hours 35 min 5 sec
CPU time	3 hours 27 min 26 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	20,321.60 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	594.33 MB
Peak swap size	8.29 GB
Peak disk usage	3.06 GB
Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:28:26 (17108): wrapper (7.9.26016): starting
12:28:26 (17108): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A03_0.pdb
QB_A32_A03_0.xml
QB_A32_A03.inpcrd
QB_A32_A03_input.yaml
QB_A32_A03.pdb
QB_A32_A03.prmtop
QB_A32_A03_sys.xml
run.bat
run.sh
12:28:27 (17108): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:28:27 (17108): 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) : {3835136} normal block at 0x0000015085500600, 8 bytes long.
 Data: <    P   > 00 00 E7 86 50 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x00000150854ED960, 1080 bytes long.
 Data: < %      @       > C4 25 00 00 CD CD CD CD 40 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000150854F2AA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
15:48:06 (15304): wrapper (7.9.26016): starting
15:48:06 (15304): 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\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1483} normal block at 0x000002388A204D80, 8 bytes long.
 Data: <    8   > 00 00 C9 8B 38 02 00 00 
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x000002388A206010, 1080 bytes long.
 Data: < ;              > B8 3B 00 00 CD CD CD CD B8 01 00 00 00 00 00 00 
Object dump complete.
16:42:53 (4040): wrapper (7.9.26016): starting
16:42:53 (4040): 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\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1483} normal block at 0x0000029C89B352C0, 8 bytes long.
 Data: <  I     > 00 00 49 8B 9C 02 00 00 
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x0000029C89B369F0, 1080 bytes long.
 Data: <                > D8 1F 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
18:04:02 (18340): wrapper (7.9.26016): starting
18:04:02 (18340): 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\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1483} normal block at 0x0000024B3BF65470, 8 bytes long.
 Data: <   ;K   > 00 00 ED 3B 4B 02 00 00 
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x0000024B3BF66070, 1080 bytes long.
 Data: < P              > AC 50 00 00 CD CD CD CD B0 01 00 00 00 00 00 00 
Object dump complete.
10:06:47 (16856): wrapper (7.9.26016): starting
10:06:47 (16856): 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\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1483} normal block at 0x000002589BE95450, 8 bytes long.
 Data: <    X   > 00 00 A1 9D 58 02 00 00 
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x000002589BE96860, 1080 bytes long.
 Data: < B              > 10 42 00 00 CD CD CD CD B0 01 00 00 00 00 00 00 
Object dump complete.
17:55:12 (18332): wrapper (7.9.26016): starting
17:55:12 (18332): 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\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1483} normal block at 0x0000025F70304C80, 8 bytes long.
 Data: <   q_   > 00 00 D3 71 5F 02 00 00 
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x0000025F70306860, 1080 bytes long.
 Data: < o              > A4 6F 00 00 CD CD CD CD B0 01 00 00 00 00 00 00 
Object dump complete.
22:45:11 (23296): wrapper (7.9.26016): starting
22:45:11 (23296): 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\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1485} normal block at 0x000001BCBE505350, 8 bytes long.
 Data: <  G     > 00 00 47 BE BC 01 00 00 
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x000001BCBE506A30, 1080 bytes long.
 Data: < d              > AC 64 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
07:34:49 (17244): wrapper (7.9.26016): starting
07:34:49 (17244): 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\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: Exiting with failure status due to previous errors
09:22:23 (17244): C:/Windows/system32/cmd.exe exited; CPU time 6174.218750
09:22:23 (17244): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 70621968 bytes.
Dumping objects ->
{1572} normal block at 0x000001A1070A61F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1561} normal block at 0x000001A1070A6340, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1550} normal block at 0x000001A1070A6570, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1539} normal block at 0x000001A1070A67A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1528} normal block at 0x000001A1070A60A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1497} normal block at 0x000001A107090060, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1486} normal block at 0x000001A10708CCB0, 141 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) : {1483} normal block at 0x000001A1070A51D0, 8 bytes long.
 Data: <        > 00 00 B2 08 A1 01 00 00 
{886} normal block at 0x000001A10708E150, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{304} normal block at 0x000001A1070A54F0, 8 bytes long.
 Data: <`h      > 60 68 0A 07 A1 01 00 00 
{295} normal block at 0x000001A107091E60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001A1070A4FF0, 16 bytes long.
 Data: <X_              > 58 5F 0A 07 A1 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A1070A5040, 16 bytes long.
 Data: <0_              > 30 5F 0A 07 A1 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A1070A16D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001A1070A4870, 16 bytes long.
 Data: < _              > 08 5F 0A 07 A1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A1070A4E10, 16 bytes long.
 Data: < ^              > E0 5E 0A 07 A1 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A1070A5630, 16 bytes long.
 Data: < ^              > B8 5E 0A 07 A1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A1070A4AA0, 16 bytes long.
 Data: < ^              > 90 5E 0A 07 A1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A1070A6730, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001A1070A4D20, 16 bytes long.
 Data: <x               > 78 F0 08 07 A1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A1070A1670, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001A1070A56D0, 16 bytes long.
 Data: <P               > 50 F0 08 07 A1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A1070A5180, 16 bytes long.
 Data: <(               > 28 F0 08 07 A1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A1070A4A50, 16 bytes long.
 Data: <                > 00 F0 08 07 A1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A1070A4AF0, 16 bytes long.
 Data: <                > D8 EF 08 07 A1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A1070A57C0, 16 bytes long.
 Data: <                > B0 EF 08 07 A1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A1070A5090, 16 bytes long.
 Data: <                > 88 EF 08 07 A1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A1070A1550, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001A1070A4E60, 16 bytes long.
 Data: <`               > 60 EF 08 07 A1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A10708EF60, 320 bytes long.
 Data: <`N      P       > 60 4E 0A 07 A1 01 00 00 50 15 0A 07 A1 01 00 00 
{274} normal block at 0x000001A1070A5310, 16 bytes long.
 Data: <p^              > 70 5E 0A 07 A1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A1070A5590, 16 bytes long.
 Data: <H^              > 48 5E 0A 07 A1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A1070A1850, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001A1070A4FA0, 16 bytes long.
 Data: < ^              > 20 5E 0A 07 A1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A1070A1490, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001A1070A4C30, 16 bytes long.
 Data: <h]              > 68 5D 0A 07 A1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A1070A5270, 16 bytes long.
 Data: <@]              > 40 5D 0A 07 A1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A1070A5720, 16 bytes long.
 Data: < ]              > 18 5D 0A 07 A1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A1070A4960, 16 bytes long.
 Data: < \              > F0 5C 0A 07 A1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A1070A49B0, 16 bytes long.
 Data: < \              > C8 5C 0A 07 A1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A1070A54A0, 16 bytes long.
 Data: < \              > A0 5C 0A 07 A1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A1070A4BE0, 16 bytes long.
 Data: <                > 80 C8 08 07 A1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A10708C880, 40 bytes long.
 Data: < K      `       > E0 4B 0A 07 A1 01 00 00 60 00 09 07 A1 01 00 00 
{260} normal block at 0x000001A1070A4CD0, 16 bytes long.
 Data: < \              > 80 5C 0A 07 A1 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A1070A4A00, 16 bytes long.
 Data: <X\              > 58 5C 0A 07 A1 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A1070A1250, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001A1070A5680, 16 bytes long.
 Data: <0\              > 30 5C 0A 07 A1 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001A1070A5C30, 992 bytes long.
 Data: < V      P       > 80 56 0A 07 A1 01 00 00 50 12 0A 07 A1 01 00 00 
{92} normal block at 0x000001A1070A14F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001A1070A0020, 16 bytes long.
 Data: <                > F0 D9 08 07 A1 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001A10708D9F0, 40 bytes long.
 Data: <                > 20 00 0A 07 A1 01 00 00 F0 14 0A 07 A1 01 00 00 
{69} normal block at 0x000001A1070A0700, 16 bytes long.
 Data: <  f             > 80 EA 66 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A10709FFD0, 16 bytes long.
 Data: <@ f             > 40 E9 66 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A1070A0890, 16 bytes long.
 Data: < Wc             > F8 57 63 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A1070A06B0, 16 bytes long.
 Data: < Wc             > D8 57 63 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A10709FC60, 16 bytes long.
 Data: <P c             > 50 04 63 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A10709FA30, 16 bytes long.
 Data: <0 c             > 30 04 63 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A10709F9E0, 16 bytes long.
 Data: <  c             > E0 02 63 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A10709FDF0, 16 bytes long.
 Data: <  c             > 10 04 63 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A1070A0480, 16 bytes long.
 Data: <p c             > 70 04 63 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001A1070A0160, 16 bytes long.
 Data: <  a             > 18 C0 61 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>