Task 38635073
| Name | BACE_A26_A08_r0_3-QUICO_ATM_OpenFF23_NAGL_BACE-0-6-RND0517_0 |
| Workunit | 31583549 |
| Created | 28 Apr 2026, 12:50:28 UTC |
| Sent | 28 Apr 2026, 13:02:16 UTC |
| Report deadline | 3 May 2026, 13:02:16 UTC |
| Received | 29 Apr 2026, 9:43:55 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 617833 |
| Run time | 4 hours 30 min 39 sec |
| CPU time | 4 hours 30 min 39 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 | 667.44 MB |
| Peak swap size | 6.82 GB |
| Peak disk usage | 3.00 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
20:08:53 (13172): wrapper (7.9.26016): starting
20:08:53 (13172): 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
20:08:54 (13172): Library/usr/bin/tar.exe exited; CPU time 0.015625
20:08:54 (13172): 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 0x000001C192FC85F0, 8 bytes long.
Data: < > 00 00 A0 94 C1 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x000001C194DCA0B0, 1080 bytes long.
Data: <x 0 > 78 92 00 00 CD CD CD CD 30 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001C192FBFCE0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
09:00:07 (42604): wrapper (7.9.26016): starting
09:00:08 (42604): 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 0x000001CC6439ACC0, 8 bytes long.
Data: < e > 00 00 D7 65 CC 01 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x000001CC64396530, 1080 bytes long.
Data: <p6 > 70 36 00 00 CD CD CD CD E4 01 00 00 00 00 00 00
Object dump complete.
09:21:36 (14152): wrapper (7.9.26016): starting
09:21:36 (14152): 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 0x000001AF8D5D2810, 8 bytes long.
Data: < > 00 00 E3 8E AF 01 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x000001AF8D5D15C0, 1080 bytes long.
Data: < \ > E0 03 00 00 CD CD CD CD 5C 02 00 00 00 00 00 00
Object dump complete.
09:22:17 (8956): wrapper (7.9.26016): starting
09:22:17 (8956): 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 0x000002345378A8A0, 8 bytes long.
Data: < U4 > 00 00 1B 55 34 02 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x0000023453785500, 1080 bytes long.
Data: <T ` > 54 A8 00 00 CD CD CD CD 60 02 00 00 00 00 00 00
Object dump complete.
09:27:20 (25384): wrapper (7.9.26016): starting
09:27:20 (25384): 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
11:43:39 (25384): C:/Windows/system32/cmd.exe exited; CPU time 8231.062500
11:43:39 (25384): 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: 177012794 bytes.
Dumping objects ->
{1620} normal block at 0x00000233FF319430, 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 0x00000233FF319200, 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 0x00000233FF3194A0, 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 0x00000233FF319580, 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 0x00000233FF3196D0, 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 0x00000233FF2F7480, 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 0x00000233FF31A8C0, 8 bytes long.
Data: < 3 > 00 00 88 FF 33 02 00 00
{306} normal block at 0x00000233FF31ADC0, 8 bytes long.
Data: <@l1 3 > 40 6C 31 FF 33 02 00 00
{297} normal block at 0x00000233FF310950, 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 0x00000233FF31A870, 16 bytes long.
Data: < 1 3 > F8 8E 31 FF 33 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000233FF31A320, 16 bytes long.
Data: < 1 3 > D0 8E 31 FF 33 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000233FF317C90, 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 0x00000233FF31AAF0, 16 bytes long.
Data: < 1 3 > A8 8E 31 FF 33 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000233FF31A9B0, 16 bytes long.
Data: < 1 3 > 80 8E 31 FF 33 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000233FF31A780, 16 bytes long.
Data: <X 1 3 > 58 8E 31 FF 33 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000233FF31AC80, 16 bytes long.
Data: <0 1 3 > 30 8E 31 FF 33 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000233FF319B30, 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 0x00000233FF31A690, 16 bytes long.
Data: < 0 3 > E8 FB 30 FF 33 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000233FF317AB0, 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 0x00000233FF31A550, 16 bytes long.
Data: < 0 3 > C0 FB 30 FF 33 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000233FF31A2D0, 16 bytes long.
Data: < 0 3 > 98 FB 30 FF 33 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000233FF31A410, 16 bytes long.
Data: <p 0 3 > 70 FB 30 FF 33 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000233FF31AA50, 16 bytes long.
Data: <H 0 3 > 48 FB 30 FF 33 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000233FF31ABE0, 16 bytes long.
Data: < 0 3 > 20 FB 30 FF 33 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000233FF31A4B0, 16 bytes long.
Data: < 0 3 > F8 FA 30 FF 33 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000233FF317B70, 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 0x00000233FF31A640, 16 bytes long.
Data: < 0 3 > D0 FA 30 FF 33 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000233FF30FAD0, 320 bytes long.
Data: <@ 1 3 p{1 3 > 40 A6 31 FF 33 02 00 00 70 7B 31 FF 33 02 00 00
{276} normal block at 0x00000233FF31A5A0, 16 bytes long.
Data: < 1 3 > 10 8E 31 FF 33 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000233FF31A280, 16 bytes long.
Data: < 1 3 > E8 8D 31 FF 33 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000233FF318050, 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 0x00000233FF31A500, 16 bytes long.
Data: < 1 3 > C0 8D 31 FF 33 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000233FF317ED0, 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 0x00000233FF31A140, 16 bytes long.
Data: < 1 3 > 08 8D 31 FF 33 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000233FF31A370, 16 bytes long.
Data: < 1 3 > E0 8C 31 FF 33 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000233FF30EB60, 16 bytes long.
Data: < 1 3 > B8 8C 31 FF 33 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000233FF30E890, 16 bytes long.
Data: < 1 3 > 90 8C 31 FF 33 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000233FF30E840, 16 bytes long.
Data: <h 1 3 > 68 8C 31 FF 33 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000233FF30E6B0, 16 bytes long.
Data: <@ 1 3 > 40 8C 31 FF 33 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000233FF30EE30, 16 bytes long.
Data: < 1 3 > 10 95 31 FF 33 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000233FF319510, 40 bytes long.
Data: <0 0 3 t/ 3 > 30 EE 30 FF 33 02 00 00 80 74 2F FF 33 02 00 00
{262} normal block at 0x00000233FF30E7A0, 16 bytes long.
Data: < 1 3 > 20 8C 31 FF 33 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000233FF30EDE0, 16 bytes long.
Data: < 1 3 > F8 8B 31 FF 33 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000233FF318290, 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 0x00000233FF30E570, 16 bytes long.
Data: < 1 3 > D0 8B 31 FF 33 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000233FF318BD0, 992 bytes long.
Data: <p 0 3 1 3 > 70 E5 30 FF 33 02 00 00 90 82 31 FF 33 02 00 00
{94} normal block at 0x00000233FF2F1EB0, 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 0x00000233FF30E390, 16 bytes long.
Data: < 0 3 > D0 1B 30 FF 33 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x00000233FF301BD0, 40 bytes long.
Data: < 0 3 / 3 > 90 E3 30 FF 33 02 00 00 B0 1E 2F FF 33 02 00 00
{71} normal block at 0x00000233FF30EC50, 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 0x00000233FF30E250, 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 0x00000233FF30E200, 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 0x00000233FF30E7F0, 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 0x00000233FF30E340, 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 0x00000233FF30EED0, 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 0x00000233FF30E980, 16 bytes long.
Data: < - > E0 02 2D F5 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000233FF30EA70, 16 bytes long.
Data: < - > 10 04 2D F5 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000233FF30ECA0, 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 0x00000233FF30EE80, 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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