Task 38637356
| Name | BACE_A26_A08_r0_3-QUICO_ATM_OpenFF23_NAGL_BACE-2-6-RND0517_0 |
| Workunit | 31585394 |
| Created | 29 Apr 2026, 15:11:53 UTC |
| Sent | 29 Apr 2026, 15:12:08 UTC |
| Report deadline | 4 May 2026, 15:12:08 UTC |
| Received | 30 Apr 2026, 8:27:43 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 617833 |
| Run time | 4 hours 48 min 7 sec |
| CPU time | 4 hours 46 min 16 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 23,711.10 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 665.95 MB |
| Peak swap size | 6.81 GB |
| Peak disk usage | 3.77 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
19:01:39 (14396): wrapper (7.9.26016): starting
19:01:39 (14396): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A08_0.pdb
QB_A26_A08_0.xml
QB_A26_A08.inpcrd
QB_A26_A08_input.yaml
QB_A26_A08.pdb
QB_A26_A08.prmtop
QB_A26_A08_sys.xml
run.bat
run.sh
19:01:40 (14396): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:01:40 (14396): 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 'F:\ProgramData\BOINC\slots\3\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 'F:\ProgramData\BOINC\slots\3\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) : {3835187} normal block at 0x000002630C4F45E0, 8 bytes long.
Data: < H c > 00 00 48 0C 63 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x000002630E154190, 1080 bytes long.
Data: < > C8 AD 00 00 CD CD CD CD DC 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002630C4F36C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
08:44:30 (46956): wrapper (7.9.26016): starting
08:44:30 (46956): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file F:\ProgramData\BOINC\slots\3\tmp gi… esistente.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1532} normal block at 0x0000015769CC9F90, 8 bytes long.
Data: < _kW > 00 00 5F 6B 57 01 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x0000015769CC67D0, 1080 bytes long.
Data: < h > 18 9B 00 00 CD CD CD CD 68 02 00 00 00 00 00 00
Object dump complete.
09:01:08 (16048): wrapper (7.9.26016): starting
09:01:08 (16048): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file F:\ProgramData\BOINC\slots\3\tmp gi… esistente.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1532} normal block at 0x000001BAF92D5BF0, 8 bytes long.
Data: < & > 00 00 26 F9 BA 01 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x000001BAF92D5D50, 1080 bytes long.
Data: < # \ > 98 23 00 00 CD CD CD CD 5C 02 00 00 00 00 00 00
Object dump complete.
09:02:13 (32924): wrapper (7.9.26016): starting
09:02:13 (32924): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file F:\ProgramData\BOINC\slots\3\tmp gi… esistente.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1532} normal block at 0x00000215E4EA70E0, 8 bytes long.
Data: < > 00 00 8C E6 15 02 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x00000215E4EA7150, 1080 bytes long.
Data: < ` > 1C B6 00 00 CD CD CD CD 60 02 00 00 00 00 00 00
Object dump complete.
09:08:53 (39648): wrapper (7.9.26016): starting
09:08:53 (39648): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file F:\ProgramData\BOINC\slots\3\tmp gi… esistente.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
10:26:56 (39648): C:/Windows/system32/cmd.exe exited; CPU time 4443.187500
10:26:56 (39648): 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: 106107126 bytes.
Dumping objects ->
{1620} normal block at 0x0000017311F75030, 48 bytes long.
Data: <PATH=F:\ProgramD> 50 41 54 48 3D 46 3A 5C 50 72 6F 67 72 61 6D 44
{1609} normal block at 0x0000017311F75110, 48 bytes long.
Data: <HOME=F:\ProgramD> 48 4F 4D 45 3D 46 3A 5C 50 72 6F 67 72 61 6D 44
{1598} normal block at 0x0000017311F75810, 48 bytes long.
Data: <TMP=F:\ProgramDa> 54 4D 50 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 61
{1587} normal block at 0x0000017311F74F50, 48 bytes long.
Data: <TEMP=F:\ProgramD> 54 45 4D 50 3D 46 3A 5C 50 72 6F 67 72 61 6D 44
{1576} normal block at 0x0000017311F756C0, 48 bytes long.
Data: <TMPDIR=F:\Progra> 54 4D 50 44 49 52 3D 46 3A 5C 50 72 6F 67 72 61
{1545} normal block at 0x0000017311F782B0, 64 bytes long.
Data: <PATH=F:\ProgramD> 50 41 54 48 3D 46 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {1532} normal block at 0x0000017311F76610, 8 bytes long.
Data: < s > 00 00 F0 11 73 01 00 00
{306} normal block at 0x0000017311F76840, 8 bytes long.
Data: <0o s > 30 6F F7 11 73 01 00 00
{297} normal block at 0x0000017311F61990, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x0000017311F763E0, 16 bytes long.
Data: < J s > 18 4A F7 11 73 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000017311F76340, 16 bytes long.
Data: < I s > F0 49 F7 11 73 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000017311F745D0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x0000017311F75FD0, 16 bytes long.
Data: < I s > C8 49 F7 11 73 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000017311F76200, 16 bytes long.
Data: < I s > A0 49 F7 11 73 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000017311F76110, 16 bytes long.
Data: <xI s > 78 49 F7 11 73 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000017311F76AC0, 16 bytes long.
Data: <PI s > 50 49 F7 11 73 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000017311F751F0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x0000017311F766B0, 16 bytes long.
Data: < s > B8 8C F5 11 73 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000017311F740F0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x0000017311F76750, 16 bytes long.
Data: < s > 90 8C F5 11 73 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000017311F75F80, 16 bytes long.
Data: <h s > 68 8C F5 11 73 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000017311F75C60, 16 bytes long.
Data: <@ s > 40 8C F5 11 73 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000017311F75B70, 16 bytes long.
Data: < s > 18 8C F5 11 73 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000017311F75D50, 16 bytes long.
Data: < s > F0 8B F5 11 73 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000017311F75E40, 16 bytes long.
Data: < s > C8 8B F5 11 73 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000017311F739D0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x0000017311F762F0, 16 bytes long.
Data: < s > A0 8B F5 11 73 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000017311F58BA0, 320 bytes long.
Data: < b s 9 s > F0 62 F7 11 73 01 00 00 D0 39 F7 11 73 01 00 00
{276} normal block at 0x0000017311F76980, 16 bytes long.
Data: <0I s > 30 49 F7 11 73 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000017311F76890, 16 bytes long.
Data: < I s > 08 49 F7 11 73 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000017311F73C70, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x0000017311F76020, 16 bytes long.
Data: < H s > E0 48 F7 11 73 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000017311F73E50, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x0000017311F762A0, 16 bytes long.
Data: <(H s > 28 48 F7 11 73 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000017311F760C0, 16 bytes long.
Data: < H s > 00 48 F7 11 73 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000017311F6EFC0, 16 bytes long.
Data: < G s > D8 47 F7 11 73 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000017311F6EED0, 16 bytes long.
Data: < G s > B0 47 F7 11 73 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000017311F6EE80, 16 bytes long.
Data: < G s > 88 47 F7 11 73 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000017311F6E7A0, 16 bytes long.
Data: <`G s > 60 47 F7 11 73 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000017311F6EBB0, 16 bytes long.
Data: < P s > A0 50 F7 11 73 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000017311F750A0, 40 bytes long.
Data: < s s > B0 EB F6 11 73 01 00 00 B0 82 F7 11 73 01 00 00
{262} normal block at 0x0000017311F6ED90, 16 bytes long.
Data: <@G s > 40 47 F7 11 73 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000017311F6F5B0, 16 bytes long.
Data: < G s > 18 47 F7 11 73 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000017311F74090, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x0000017311F6E750, 16 bytes long.
Data: < F s > F0 46 F7 11 73 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000017311F746F0, 992 bytes long.
Data: <P s @ s > 50 E7 F6 11 73 01 00 00 90 40 F7 11 73 01 00 00
{94} normal block at 0x0000017311F51FD0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x0000017311F6EA20, 16 bytes long.
Data: < s > B0 1C F6 11 73 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x0000017311F61CB0, 40 bytes long.
Data: < s s > 20 EA F6 11 73 01 00 00 D0 1F F5 11 73 01 00 00
{71} normal block at 0x0000017311F6F560, 16 bytes long.
Data: < 0 > 80 EA 30 F5 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000017311F6F420, 16 bytes long.
Data: <@ 0 > 40 E9 30 F5 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000017311F6F4C0, 16 bytes long.
Data: < W- > F8 57 2D F5 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000017311F6E980, 16 bytes long.
Data: < W- > D8 57 2D F5 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000017311F6F470, 16 bytes long.
Data: <P - > 50 04 2D F5 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000017311F6E9D0, 16 bytes long.
Data: <0 - > 30 04 2D F5 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000017311F6F1F0, 16 bytes long.
Data: < - > E0 02 2D F5 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000017311F6EA70, 16 bytes long.
Data: < - > 10 04 2D F5 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000017311F6EF20, 16 bytes long.
Data: <p - > 70 04 2D F5 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000017311F6F240, 16 bytes long.
Data: < + > 18 C0 2B F5 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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