Task 38636094
| Name | BACE_A04_A35_r0_2-QUICO_ATM_OpenFF23_NAGL_BACE-1-6-RND4777_0 |
| Workunit | 31584397 |
| Created | 28 Apr 2026, 23:09:52 UTC |
| Sent | 28 Apr 2026, 23:09:59 UTC |
| Report deadline | 3 May 2026, 23:09:59 UTC |
| Received | 12 May 2026, 6:19:34 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 602552 |
| Run time | 4 hours 59 min 8 sec |
| CPU time | 4 hours 59 min 8 sec |
| Validate state | Task was reported too late to validate |
| Credit | 0.00 |
| Device peak FLOPS | 12,747.54 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 624.92 MB |
| Peak swap size | 9.73 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
09:11:24 (45544): wrapper (7.9.26016): starting
09:11:24 (45544): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A35_0.pdb
QB_A04_A35_0.xml
QB_A04_A35.inpcrd
QB_A04_A35_input.yaml
QB_A04_A35.pdb
QB_A04_A35.prmtop
QB_A04_A35_sys.xml
run.bat
run.sh
09:11:25 (45544): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:11:25 (45544): 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) : {3835507} normal block at 0x000001FFF1D7DAB0, 8 bytes long.
Data: < # > 00 00 23 F2 FF 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833970} normal block at 0x000001FFF3B037F0, 1080 bytes long.
Data: <$ > 24 AB 00 00 CD CD CD CD 8C 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000001FFF1D71000, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
15:10:04 (20280): wrapper (7.9.26016): starting
15:10:04 (20280): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1848} normal block at 0x0000028D2A745EE0, 8 bytes long.
Data: < * > 00 00 BD 2A 8D 02 00 00
..\lib\diagnostics_win.cpp(417) : {311} normal block at 0x0000028D2A746FA0, 1080 bytes long.
Data: < 2 > A0 32 00 00 CD CD CD CD B0 00 00 00 00 00 00 00
Object dump complete.
15:41:21 (39412): wrapper (7.9.26016): starting
15:41:21 (39412): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\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) : {1848} normal block at 0x000001A29EF76370, 8 bytes long.
Data: < > 00 00 F1 9E A2 01 00 00
..\lib\diagnostics_win.cpp(417) : {311} normal block at 0x000001A29EF76C60, 1080 bytes long.
Data: < > 14 0D 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
Object dump complete.
15:48:09 (32864): wrapper (7.9.26016): starting
15:48:09 (32864): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\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) : {1848} normal block at 0x00000234C9DC6210, 8 bytes long.
Data: < 4 > 00 00 D5 C9 34 02 00 00
..\lib\diagnostics_win.cpp(417) : {311} normal block at 0x00000234C9DC7050, 1080 bytes long.
Data: < 8 > F8 38 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
15:52:21 (4160): wrapper (7.9.26016): starting
15:52:21 (4160): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\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) : {1848} normal block at 0x00000265ED1B65C0, 8 bytes long.
Data: < g e > 00 00 67 ED 65 02 00 00
..\lib\diagnostics_win.cpp(417) : {311} normal block at 0x00000265ED1B6FA0, 1080 bytes long.
Data: < 3 > E4 33 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
16:24:58 (13104): wrapper (7.9.26016): starting
16:24:58 (13104): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\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) : {1848} normal block at 0x000001A7E1C660A0, 8 bytes long.
Data: < > 00 00 C3 E1 A7 01 00 00
..\lib\diagnostics_win.cpp(417) : {311} normal block at 0x000001A7E1C67020, 1080 bytes long.
Data: <dl > 64 6C 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
Object dump complete.
16:28:45 (8024): wrapper (7.9.26016): starting
16:28:45 (8024): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\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) : {1848} normal block at 0x000001B263A45FC0, 8 bytes long.
Data: < d > 00 00 0E 64 B2 01 00 00
..\lib\diagnostics_win.cpp(417) : {311} normal block at 0x000001B263A46C20, 1080 bytes long.
Data: <|a > 7C 61 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
16:40:29 (17616): wrapper (7.9.26016): starting
16:40:29 (17616): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\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) : {1848} normal block at 0x000002263E3E6100, 8 bytes long.
Data: < 6>& > 00 00 36 3E 26 02 00 00
..\lib\diagnostics_win.cpp(417) : {311} normal block at 0x000002263E3E6C20, 1080 bytes long.
Data: < Z > A8 5A 00 00 CD CD CD CD 8C 01 00 00 00 00 00 00
Object dump complete.
16:59:07 (23120): wrapper (7.9.26016): starting
16:59:07 (23120): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\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) : {1848} normal block at 0x000001C269E38870, 8 bytes long.
Data: < Ij > 00 00 49 6A C2 01 00 00
..\lib\diagnostics_win.cpp(417) : {311} normal block at 0x000001C269E396B0, 1080 bytes long.
Data: < # > 20 23 00 00 CD CD CD CD 8C 01 00 00 00 00 00 00
Object dump complete.
18:09:03 (32856): wrapper (7.9.26016): starting
18:09:03 (32856): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\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
20:37:59 (32856): C:/Windows/system32/cmd.exe exited; CPU time 9101.015625
20:37:59 (32856): 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: 162426316 bytes.
Dumping objects ->
{1936} normal block at 0x000002AFD50D4D10, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1925} normal block at 0x000002AFD50D51E0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1914} normal block at 0x000002AFD50D5170, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1903} normal block at 0x000002AFD50D4CA0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1892} normal block at 0x000002AFD50D5100, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1861} normal block at 0x000002AFD50C0450, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {1848} normal block at 0x000002AFD50D5950, 8 bytes long.
Data: < g > 00 00 67 D5 AF 02 00 00
{312} normal block at 0x000002AFD50D5E50, 8 bytes long.
Data: < l > 90 6C 0D D5 AF 02 00 00
{303} normal block at 0x000002AFD50BF620, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{302} normal block at 0x000002AFD50D67B0, 16 bytes long.
Data: < k > 98 6B 0D D5 AF 02 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000002AFD50D6080, 16 bytes long.
Data: <pk > 70 6B 0D D5 AF 02 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000002AFD50CF760, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{299} normal block at 0x000002AFD50D6670, 16 bytes long.
Data: <Hk > 48 6B 0D D5 AF 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000002AFD50D6490, 16 bytes long.
Data: < k > 20 6B 0D D5 AF 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000002AFD50D5AE0, 16 bytes long.
Data: < j > F8 6A 0D D5 AF 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002AFD50D5E00, 16 bytes long.
Data: < j > D0 6A 0D D5 AF 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002AFD50D4F40, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{294} normal block at 0x000002AFD50D5DB0, 16 bytes long.
Data: <8 > 38 0F 0C D5 AF 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002AFD50D0120, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{292} normal block at 0x000002AFD50D5F90, 16 bytes long.
Data: < > 10 0F 0C D5 AF 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002AFD50D6210, 16 bytes long.
Data: < > E8 0E 0C D5 AF 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002AFD50D5A40, 16 bytes long.
Data: < > C0 0E 0C D5 AF 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002AFD50D6620, 16 bytes long.
Data: < > 98 0E 0C D5 AF 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002AFD50D65D0, 16 bytes long.
Data: <p > 70 0E 0C D5 AF 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002AFD50D5FE0, 16 bytes long.
Data: <H > 48 0E 0C D5 AF 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002AFD50CF400, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{284} normal block at 0x000002AFD50D6440, 16 bytes long.
Data: < > 20 0E 0C D5 AF 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002AFD50C0E20, 320 bytes long.
Data: <@d > 40 64 0D D5 AF 02 00 00 00 F4 0C D5 AF 02 00 00
{282} normal block at 0x000002AFD50D6530, 16 bytes long.
Data: < j > B0 6A 0D D5 AF 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002AFD50D5D10, 16 bytes long.
Data: < j > 88 6A 0D D5 AF 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002AFD50CFAC0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{279} normal block at 0x000002AFD50D60D0, 16 bytes long.
Data: <`j > 60 6A 0D D5 AF 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002AFD50CF640, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{277} normal block at 0x000002AFD50D6120, 16 bytes long.
Data: < i > A8 69 0D D5 AF 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002AFD50D63F0, 16 bytes long.
Data: < i > 80 69 0D D5 AF 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002AFD50D6760, 16 bytes long.
Data: <Xi > 58 69 0D D5 AF 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002AFD50D63A0, 16 bytes long.
Data: <0i > 30 69 0D D5 AF 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002AFD50D5BD0, 16 bytes long.
Data: < i > 08 69 0D D5 AF 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002AFD50D66C0, 16 bytes long.
Data: < h > E0 68 0D D5 AF 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002AFD50D5EA0, 16 bytes long.
Data: < S > A0 53 0D D5 AF 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002AFD50D53A0, 40 bytes long.
Data: < ^ P > A0 5E 0D D5 AF 02 00 00 50 04 0C D5 AF 02 00 00
{268} normal block at 0x000002AFD50D6350, 16 bytes long.
Data: < h > C0 68 0D D5 AF 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002AFD50D5CC0, 16 bytes long.
Data: < h > 98 68 0D D5 AF 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002AFD50CF7C0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{265} normal block at 0x000002AFD50D6170, 16 bytes long.
Data: <ph > 70 68 0D D5 AF 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002AFD50D6870, 992 bytes long.
Data: <pa > 70 61 0D D5 AF 02 00 00 C0 F7 0C D5 AF 02 00 00
{100} normal block at 0x000002AFD50CF4C0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{99} normal block at 0x000002AFD50CD420, 16 bytes long.
Data: < > 20 D5 0B D5 AF 02 00 00 00 00 00 00 00 00 00 00
{98} normal block at 0x000002AFD50BD520, 40 bytes long.
Data: < > 20 D4 0C D5 AF 02 00 00 C0 F4 0C D5 AF 02 00 00
{77} normal block at 0x000002AFD50CD740, 16 bytes long.
Data: < > 80 EA 97 ED F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000002AFD50CD330, 16 bytes long.
Data: <@ > 40 E9 97 ED F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000002AFD50CDDD0, 16 bytes long.
Data: < W > F8 57 94 ED F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000002AFD50CD150, 16 bytes long.
Data: < W > D8 57 94 ED F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000002AFD50CDC40, 16 bytes long.
Data: <P > 50 04 94 ED F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000002AFD50CD4C0, 16 bytes long.
Data: <0 > 30 04 94 ED F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002AFD50CD920, 16 bytes long.
Data: < > E0 02 94 ED F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002AFD50CD100, 16 bytes long.
Data: < > 10 04 94 ED F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002AFD50CDA10, 16 bytes long.
Data: <p > 70 04 94 ED F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002AFD50CDF60, 16 bytes long.
Data: < > 18 C0 92 ED F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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