Task 38636466
| Name | BACE_A33_A01_r0_4-QUICO_ATM_OpenFF23_NAGL_BACE-1-6-RND7453_0 |
| Workunit | 31584708 |
| Created | 29 Apr 2026, 5:37:00 UTC |
| Sent | 29 Apr 2026, 5:37:05 UTC |
| Report deadline | 4 May 2026, 5:37:05 UTC |
| Received | 30 Apr 2026, 11:46:19 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651551 |
| Run time | 10 hours 2 min 35 sec |
| CPU time | 9 hours 25 min 19 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 7,126.32 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 615.13 MB |
| Peak swap size | 3.65 GB |
| Peak disk usage | 3.07 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
08:10:55 (8908): wrapper (7.9.26016): starting
08:10:55 (8908): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A01_0.pdb
QB_A33_A01_0.xml
QB_A33_A01.inpcrd
QB_A33_A01_input.yaml
QB_A33_A01.pdb
QB_A33_A01.prmtop
QB_A33_A01_sys.xml
run.bat
run.sh
08:11:05 (8908): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:11:05 (8908): 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) : {3835130} normal block at 0x000002399690D420, 8 bytes long.
Data: < 9 > 00 00 8E 96 39 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833950} normal block at 0x00000239968FD7B0, 1080 bytes long.
Data: <T ` > 54 12 00 00 CD CD CD CD 60 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x00000239969010A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
09:44:34 (13696): wrapper (7.9.26016): starting
09:44:34 (13696): 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) : {1480} normal block at 0x000002D07BFB5D70, 8 bytes long.
Data: < ]| > 00 00 5D 7C D0 02 00 00
..\lib\diagnostics_win.cpp(417) : {300} normal block at 0x000002D07BFB6CA0, 1080 bytes long.
Data: <D \ > 44 08 00 00 CD CD CD CD 5C 00 00 00 00 00 00 00
Object dump complete.
10:32:12 (13912): wrapper (7.9.26016): starting
10:32:12 (13912): 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) : {1480} normal block at 0x00000180063B5E70, 8 bytes long.
Data: < > 00 00 86 06 80 01 00 00
..\lib\diagnostics_win.cpp(417) : {300} normal block at 0x00000180063B6C10, 1080 bytes long.
Data: <T > 54 01 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
13:58:46 (6700): wrapper (7.9.26016): starting
13:58:46 (6700): 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) : {1480} normal block at 0x000002664CF85BF0, 8 bytes long.
Data: < @Mf > 00 00 40 4D 66 02 00 00
..\lib\diagnostics_win.cpp(417) : {300} normal block at 0x000002664CF86C10, 1080 bytes long.
Data: <<! > 3C 21 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
15:43:30 (6756): wrapper (7.9.26016): starting
15:43:30 (6756): 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) : {1480} normal block at 0x0000021482E96280, 8 bytes long.
Data: < > 00 00 E1 82 14 02 00 00
..\lib\diagnostics_win.cpp(417) : {300} normal block at 0x0000021482E96C10, 1080 bytes long.
Data: < 5 | > CC 35 00 00 CD CD CD CD 7C 00 00 00 00 00 00 00
Object dump complete.
16:00:38 (8384): wrapper (7.9.26016): starting
16:00:38 (8384): 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) : {1480} normal block at 0x0000016A26F060D0, 8 bytes long.
Data: < 9'j > 00 00 39 27 6A 01 00 00
..\lib\diagnostics_win.cpp(417) : {300} normal block at 0x0000016A26F04320, 1080 bytes long.
Data: <<! > 3C 21 00 00 CD CD CD CD 8C 01 00 00 00 00 00 00
Object dump complete.
16:19:49 (11664): wrapper (7.9.26016): starting
16:19:49 (11664): 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) : {1480} normal block at 0x000001A12DD96050, 8 bytes long.
Data: < - > 00 00 D1 2D A1 01 00 00
..\lib\diagnostics_win.cpp(417) : {300} normal block at 0x000001A12DD96C10, 1080 bytes long.
Data: <,4 > 2C 34 00 00 CD CD CD CD 8C 01 00 00 00 00 00 00
Object dump complete.
21:36:57 (2288): wrapper (7.9.26016): starting
21:36:57 (2288): 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) : {1480} normal block at 0x00000170AC236320, 8 bytes long.
Data: < V p > 00 00 56 AC 70 01 00 00
..\lib\diagnostics_win.cpp(417) : {300} normal block at 0x00000170AC236C10, 1080 bytes long.
Data: <8 \ > 38 0E 00 00 CD CD CD CD 5C 00 00 00 00 00 00 00
Object dump complete.
08:51:23 (15472): wrapper (7.9.26016): starting
08:51:23 (15472): 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) : {1480} normal block at 0x000001D13EF760F0, 8 bytes long.
Data: < S? > 00 00 53 3F D1 01 00 00
..\lib\diagnostics_win.cpp(417) : {300} normal block at 0x000001D13EF76C10, 1080 bytes long.
Data: < ? > A4 3F 00 00 CD CD CD CD 8C 01 00 00 00 00 00 00
Object dump complete.
13:42:57 (16280): wrapper (7.9.26016): starting
13:42:57 (16280): 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
13:45:45 (16280): C:/Windows/system32/cmd.exe exited; CPU time 104.828125
13:45:45 (16280): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 1972914 bytes.
Dumping objects ->
{1569} normal block at 0x000001F108EC52C0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1558} normal block at 0x000001F108EC5250, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1547} normal block at 0x000001F108EC55D0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1536} normal block at 0x000001F108EC51E0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1525} normal block at 0x000001F108EC5170, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1494} normal block at 0x000001F108EAFF10, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1483} normal block at 0x000001F108EAEE80, 140 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) : {1480} normal block at 0x000001F108EC5880, 8 bytes long.
Data: < > 00 00 E8 08 F1 01 00 00
{883} normal block at 0x000001F108EC0A50, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{301} normal block at 0x000001F108EC5B50, 8 bytes long.
Data: < l > 10 6C EC 08 F1 01 00 00
{292} normal block at 0x000001F108EB1930, 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 0x000001F108EC6460, 16 bytes long.
Data: < k > 18 6B EC 08 F1 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001F108EC5EC0, 16 bytes long.
Data: < j > F0 6A EC 08 F1 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001F108EC10F0, 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 0x000001F108EC6690, 16 bytes long.
Data: < j > C8 6A EC 08 F1 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001F108EC65F0, 16 bytes long.
Data: < j > A0 6A EC 08 F1 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001F108EC5E20, 16 bytes long.
Data: <xj > 78 6A EC 08 F1 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001F108EC5830, 16 bytes long.
Data: <Pj > 50 6A EC 08 F1 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001F108EC5100, 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 0x000001F108EC6500, 16 bytes long.
Data: < > 08 F3 EA 08 F1 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F108EC11B0, 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 0x000001F108EC6050, 16 bytes long.
Data: < > E0 F2 EA 08 F1 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001F108EC5B00, 16 bytes long.
Data: < > B8 F2 EA 08 F1 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001F108EC5AB0, 16 bytes long.
Data: < > 90 F2 EA 08 F1 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001F108EC5D30, 16 bytes long.
Data: <h > 68 F2 EA 08 F1 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001F108EC6550, 16 bytes long.
Data: <@ > 40 F2 EA 08 F1 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001F108EC6730, 16 bytes long.
Data: < > 18 F2 EA 08 F1 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001F108EC18D0, 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 0x000001F108EC6320, 16 bytes long.
Data: < > F0 F1 EA 08 F1 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001F108EAF1F0, 320 bytes long.
Data: < c > 20 63 EC 08 F1 01 00 00 D0 18 EC 08 F1 01 00 00
{271} normal block at 0x000001F108EC5D80, 16 bytes long.
Data: <0j > 30 6A EC 08 F1 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001F108EC6640, 16 bytes long.
Data: < j > 08 6A EC 08 F1 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001F108EC0DF0, 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 0x000001F108EC6780, 16 bytes long.
Data: < i > E0 69 EC 08 F1 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001F108EC0E50, 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 0x000001F108EC5E70, 16 bytes long.
Data: <(i > 28 69 EC 08 F1 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001F108EC5970, 16 bytes long.
Data: < i > 00 69 EC 08 F1 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001F108EC6370, 16 bytes long.
Data: < h > D8 68 EC 08 F1 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001F108EC6280, 16 bytes long.
Data: < h > B0 68 EC 08 F1 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001F108EC59C0, 16 bytes long.
Data: < h > 88 68 EC 08 F1 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001F108EC65A0, 16 bytes long.
Data: <`h > 60 68 EC 08 F1 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001F108EC5CE0, 16 bytes long.
Data: < T > F0 54 EC 08 F1 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001F108EC54F0, 40 bytes long.
Data: < \ > E0 5C EC 08 F1 01 00 00 10 FF EA 08 F1 01 00 00
{257} normal block at 0x000001F108EC5A10, 16 bytes long.
Data: <@h > 40 68 EC 08 F1 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001F108EC66E0, 16 bytes long.
Data: < h > 18 68 EC 08 F1 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001F108EC0CD0, 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 0x000001F108EC5A60, 16 bytes long.
Data: < g > F0 67 EC 08 F1 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001F108EC67F0, 992 bytes long.
Data: <`Z > 60 5A EC 08 F1 01 00 00 D0 0C EC 08 F1 01 00 00
{89} normal block at 0x000001F108EC1390, 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 0x000001F108EBDBA0, 16 bytes long.
Data: < > 20 C7 EA 08 F1 01 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x000001F108EAC720, 40 bytes long.
Data: < > A0 DB EB 08 F1 01 00 00 90 13 EC 08 F1 01 00 00
{66} normal block at 0x000001F108EBDDD0, 16 bytes long.
Data: < ( > 80 EA 28 B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001F108EBD790, 16 bytes long.
Data: <@ ( > 40 E9 28 B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001F108EBD5B0, 16 bytes long.
Data: < W% > F8 57 25 B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001F108EBDFB0, 16 bytes long.
Data: < W% > D8 57 25 B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001F108EBDEC0, 16 bytes long.
Data: <P % > 50 04 25 B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001F108EBD740, 16 bytes long.
Data: <0 % > 30 04 25 B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001F108EBE140, 16 bytes long.
Data: < % > E0 02 25 B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001F108EBD3D0, 16 bytes long.
Data: < % > 10 04 25 B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001F108EBD510, 16 bytes long.
Data: <p % > 70 04 25 B4 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001F108EBDB50, 16 bytes long.
Data: < # > 18 C0 23 B4 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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