Task 38638279
| Name | BACE_A06_A36_r0_3-QUICO_ATM_OpenFF23_NAGL_BACE-3-6-RND5476_0 |
| Workunit | 31586108 |
| Created | 30 Apr 2026, 3:56:44 UTC |
| Sent | 30 Apr 2026, 3:56:50 UTC |
| Report deadline | 5 May 2026, 3:56:50 UTC |
| Received | 7 May 2026, 11:03:29 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 530887 |
| Run time | 4 hours 45 min 35 sec |
| CPU time | 4 hours 36 min 31 sec |
| Validate state | Task was reported too late to validate |
| Credit | 0.00 |
| Device peak FLOPS | 7,472.47 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 568.09 MB |
| Peak swap size | 3.64 GB |
| Peak disk usage | 3.06 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
00:58:29 (15684): wrapper (7.9.26016): starting
00:58:29 (15684): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A36_0.pdb
QB_A06_A36_0.xml
QB_A06_A36.inpcrd
QB_A06_A36_input.yaml
QB_A06_A36.pdb
QB_A06_A36.prmtop
QB_A06_A36_sys.xml
run.bat
run.sh
00:58:30 (15684): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:58:30 (15684): 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 'D:\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 'D:\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.
07:41:44 (17080): wrapper (7.9.26016): starting
07:41:44 (17080): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
07:49:29 (18080): wrapper (7.9.26016): starting
07:49:29 (18080): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
10:46:36 (21044): wrapper (7.9.26016): starting
10:46:36 (21044): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
07:56:02 (22768): wrapper (7.9.26016): starting
07:56:02 (22768): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
20:02:57 (26456): wrapper (7.9.26016): starting
20:02:57 (26456): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1456} normal block at 0x000001876D116250, 8 bytes long.
Data: < m > 00 00 0C 6D 87 01 00 00
..\lib\diagnostics_win.cpp(417) : {300} normal block at 0x000001876D1172C0, 1080 bytes long.
Data: < 2 > C0 32 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
21:03:06 (15284): wrapper (7.9.26016): starting
21:03:06 (15284): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
23:27:43 (15284): C:/Windows/system32/cmd.exe exited; CPU time 8330.921875
23:27:43 (15284): 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: 177049126 bytes.
Dumping objects ->
{1544} normal block at 0x0000022FDC295490, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1533} normal block at 0x0000022FDC2953B0, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1522} normal block at 0x0000022FDC2955E0, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{1511} normal block at 0x0000022FDC295960, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1500} normal block at 0x0000022FDC295810, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{1469} normal block at 0x0000022FDC280220, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {1456} normal block at 0x0000022FDC2965C0, 8 bytes long.
Data: < w / > 00 00 77 DC 2F 02 00 00
{301} normal block at 0x0000022FDC296CA0, 8 bytes long.
Data: < r) / > C0 72 29 DC 2F 02 00 00
{292} normal block at 0x0000022FDC281C40, 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 0x0000022FDC296C50, 16 bytes long.
Data: < q) / > C8 71 29 DC 2F 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000022FDC296660, 16 bytes long.
Data: < q) / > A0 71 29 DC 2F 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000022FDC2902C0, 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 0x0000022FDC296340, 16 bytes long.
Data: <xq) / > 78 71 29 DC 2F 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000022FDC296D90, 16 bytes long.
Data: <Pq) / > 50 71 29 DC 2F 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000022FDC296610, 16 bytes long.
Data: <(q) / > 28 71 29 DC 2F 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000022FDC296570, 16 bytes long.
Data: < q) / > 00 71 29 DC 2F 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000022FDC2959D0, 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 0x0000022FDC296110, 16 bytes long.
Data: < ' / > 18 F6 27 DC 2F 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000022FDC290740, 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 0x0000022FDC296C00, 16 bytes long.
Data: < ' / > F0 F5 27 DC 2F 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000022FDC2968E0, 16 bytes long.
Data: < ' / > C8 F5 27 DC 2F 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000022FDC296480, 16 bytes long.
Data: < ' / > A0 F5 27 DC 2F 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000022FDC296250, 16 bytes long.
Data: <x ' / > 78 F5 27 DC 2F 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000022FDC2962F0, 16 bytes long.
Data: <P ' / > 50 F5 27 DC 2F 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000022FDC296890, 16 bytes long.
Data: <( ' / > 28 F5 27 DC 2F 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000022FDC290260, 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 0x0000022FDC296B60, 16 bytes long.
Data: < ' / > 00 F5 27 DC 2F 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000022FDC27F500, 320 bytes long.
Data: <`k) / ` ) / > 60 6B 29 DC 2F 02 00 00 60 02 29 DC 2F 02 00 00
{271} normal block at 0x0000022FDC296A20, 16 bytes long.
Data: < p) / > E0 70 29 DC 2F 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000022FDC296700, 16 bytes long.
Data: < p) / > B8 70 29 DC 2F 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000022FDC28FF60, 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 0x0000022FDC296B10, 16 bytes long.
Data: < p) / > 90 70 29 DC 2F 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000022FDC290560, 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 0x0000022FDC296750, 16 bytes long.
Data: < o) / > D8 6F 29 DC 2F 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000022FDC296BB0, 16 bytes long.
Data: < o) / > B0 6F 29 DC 2F 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000022FDC296980, 16 bytes long.
Data: < o) / > 88 6F 29 DC 2F 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000022FDC296840, 16 bytes long.
Data: <`o) / > 60 6F 29 DC 2F 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000022FDC296160, 16 bytes long.
Data: <8o) / > 38 6F 29 DC 2F 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000022FDC296930, 16 bytes long.
Data: < o) / > 10 6F 29 DC 2F 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000022FDC295EE0, 16 bytes long.
Data: < W) / > A0 57 29 DC 2F 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000022FDC2957A0, 40 bytes long.
Data: < ^) / ( / > E0 5E 29 DC 2F 02 00 00 20 02 28 DC 2F 02 00 00
{257} normal block at 0x0000022FDC296430, 16 bytes long.
Data: < n) / > F0 6E 29 DC 2F 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000022FDC295F80, 16 bytes long.
Data: < n) / > C8 6E 29 DC 2F 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000022FDC290200, 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 0x0000022FDC296D40, 16 bytes long.
Data: < n) / > A0 6E 29 DC 2F 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x0000022FDC296EA0, 992 bytes long.
Data: <@m) / ) / > 40 6D 29 DC 2F 02 00 00 00 02 29 DC 2F 02 00 00
{89} normal block at 0x0000022FDC28FC00, 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 0x0000022FDC28DA20, 16 bytes long.
Data: < ' / > 90 F1 27 DC 2F 02 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x0000022FDC27F190, 40 bytes long.
Data: < ( / ( / > 20 DA 28 DC 2F 02 00 00 00 FC 28 DC 2F 02 00 00
{66} normal block at 0x0000022FDC28E010, 16 bytes long.
Data: < > 80 EA B6 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000022FDC28DFC0, 16 bytes long.
Data: <@ > 40 E9 B6 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000022FDC28D7F0, 16 bytes long.
Data: < W > F8 57 B3 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000022FDC28D9D0, 16 bytes long.
Data: < W > D8 57 B3 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000022FDC28DDE0, 16 bytes long.
Data: <P > 50 04 B3 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000022FDC28E1F0, 16 bytes long.
Data: <0 > 30 04 B3 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000022FDC28E560, 16 bytes long.
Data: < > E0 02 B3 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000022FDC28DCF0, 16 bytes long.
Data: < > 10 04 B3 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000022FDC28D700, 16 bytes long.
Data: <p > 70 04 B3 95 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000022FDC28D8E0, 16 bytes long.
Data: < > 18 C0 B1 95 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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