Task 38642478
| Name | BACE_A04_A35_r0_5-QUICO_ATM_OpenFF23_NAGL_BACE-3-6-RND2208_0 |
| Workunit | 31589183 |
| Created | 6 May 2026, 15:39:26 UTC |
| Sent | 6 May 2026, 15:39:29 UTC |
| Report deadline | 11 May 2026, 15:39:29 UTC |
| Received | 7 May 2026, 12:57:05 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 561090 |
| Run time | 6 hours 34 min 50 sec |
| CPU time | 6 hours 34 min 50 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 8,189.33 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 3.85 GB |
| Peak swap size | 3.64 GB |
| Peak disk usage | 3.05 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
10:41:32 (5236): wrapper (7.9.26016): starting
10:41:32 (5236): 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
10:41:57 (5236): Library/usr/bin/tar.exe exited; CPU time 0.171875
10:41:57 (5236): 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\8\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\8\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) : {3835103} normal block at 0x00000227378A7E60, 8 bytes long.
Data: < I9' > 00 00 49 39 27 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833950} normal block at 0x00000227392CD130, 1080 bytes long.
Data: < S > B8 53 00 00 CD CD CD CD BC 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x00000227378B26D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
12:01:30 (32116): wrapper (7.9.26016): starting
12:01:30 (32116): 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\8\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1453} normal block at 0x000001DD68064820, 8 bytes long.
Data: < i > 00 00 93 69 DD 01 00 00
..\lib\diagnostics_win.cpp(417) : {300} normal block at 0x000001DD68065F40, 1080 bytes long.
Data: <0. X > 30 2E 00 00 CD CD CD CD 58 01 00 00 00 00 00 00
Object dump complete.
12:36:45 (3880): wrapper (7.9.26016): starting
12:36:45 (3880): 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\8\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1453} normal block at 0x000001FAFF2025B0, 8 bytes long.
Data: < r > 00 00 72 FF FA 01 00 00
..\lib\diagnostics_win.cpp(417) : {300} normal block at 0x000001FAFF2042B0, 1080 bytes long.
Data: <4V D > 34 56 00 00 CD CD CD CD 44 01 00 00 00 00 00 00
Object dump complete.
15:14:51 (34228): wrapper (7.9.26016): starting
15:14:51 (34228): 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\8\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1453} normal block at 0x000001DAAAC625D0, 8 bytes long.
Data: < > 00 00 C3 AA DA 01 00 00
..\lib\diagnostics_win.cpp(417) : {300} normal block at 0x000001DAAAC642D0, 1080 bytes long.
Data: < = D > D8 3D 00 00 CD CD CD CD 44 00 00 00 00 00 00 00
Object dump complete.
17:35:03 (32932): wrapper (7.9.26016): starting
17:35:03 (32932): 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\8\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1453} normal block at 0x000001D9F4074850, 8 bytes long.
Data: < > 00 00 FF F3 D9 01 00 00
..\lib\diagnostics_win.cpp(417) : {300} normal block at 0x000001D9F40759B0, 1080 bytes long.
Data: < 6 4 > 08 36 00 00 CD CD CD CD 34 01 00 00 00 00 00 00
Object dump complete.
20:37:28 (18588): wrapper (7.9.26016): starting
20:37:28 (18588): 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\8\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1453} normal block at 0x000001F2AAC51AD0, 8 bytes long.
Data: < > 00 00 C0 AA F2 01 00 00
..\lib\diagnostics_win.cpp(417) : {300} normal block at 0x000001F2AAC540E0, 1080 bytes long.
Data: <|C > 7C 43 00 00 CD CD CD CD B0 00 00 00 00 00 00 00
Object dump complete.
20:53:12 (36088): wrapper (7.9.26016): starting
20:53:12 (36088): 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\8\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1453} normal block at 0x000002398AB129C0, 8 bytes long.
Data: < 9 > 00 00 AC 8A 39 02 00 00
..\lib\diagnostics_win.cpp(417) : {300} normal block at 0x000002398AB142B0, 1080 bytes long.
Data: < D > B4 08 00 00 CD CD CD CD 44 01 00 00 00 00 00 00
Object dump complete.
21:12:46 (26592): wrapper (7.9.26016): starting
21:12:46 (26592): 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\8\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1453} normal block at 0x00000199860D3050, 8 bytes long.
Data: < > 00 00 9E 87 99 01 00 00
..\lib\diagnostics_win.cpp(417) : {300} normal block at 0x00000199860D4EF0, 1080 bytes long.
Data: < ( D > 0C 28 00 00 CD CD CD CD 44 01 00 00 00 00 00 00
Object dump complete.
21:44:07 (28564): wrapper (7.9.26016): starting
21:44:07 (28564): 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\8\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1453} normal block at 0x0000015976483F30, 8 bytes long.
Data: < wY > 00 00 E7 77 59 01 00 00
..\lib\diagnostics_win.cpp(417) : {300} normal block at 0x0000015976485B70, 1080 bytes long.
Data: < . T > 14 2E 00 00 CD CD CD CD 54 01 00 00 00 00 00 00
Object dump complete.
23:45:33 (35672): wrapper (7.9.26016): starting
23:45:33 (35672): 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\8\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1453} normal block at 0x0000026F41EF5D40, 8 bytes long.
Data: < Ao > 00 00 E6 41 6F 02 00 00
..\lib\diagnostics_win.cpp(417) : {300} normal block at 0x0000026F41EF62C0, 1080 bytes long.
Data: < ^ 4 > FC 5E 00 00 CD CD CD CD 34 01 00 00 00 00 00 00
Object dump complete.
23:57:59 (33676): wrapper (7.9.26016): starting
23:57:59 (33676): 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\8\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1453} normal block at 0x000002717C002150, 8 bytes long.
Data: < {q > 00 00 FD 7B 71 02 00 00
..\lib\diagnostics_win.cpp(417) : {300} normal block at 0x000002717C0042B0, 1080 bytes long.
Data: < 5 D > 00 35 00 00 CD CD CD CD 44 01 00 00 00 00 00 00
Object dump complete.
07:41:56 (6660): wrapper (7.9.26016): starting
07:41:56 (6660): 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\8\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
07:45:04 (6660): C:/Windows/system32/cmd.exe exited; CPU time 77.281250
07:45:04 (6660): 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: 2971602 bytes.
Dumping objects ->
{1541} normal block at 0x000001D60310D280, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1530} normal block at 0x000001D60310D210, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1519} normal block at 0x000001D60310D6E0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1508} normal block at 0x000001D60310D2F0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1497} normal block at 0x000001D60310D670, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1466} normal block at 0x000001D6030FC5E0, 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) : {1453} normal block at 0x000001D603112260, 8 bytes long.
Data: < > 00 00 0C 03 D6 01 00 00
{301} normal block at 0x000001D603111B80, 8 bytes long.
Data: < B > D0 42 11 03 D6 01 00 00
{292} normal block at 0x000001D6030FB720, 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 0x000001D603112A30, 16 bytes long.
Data: < A > D8 41 11 03 D6 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001D603111DB0, 16 bytes long.
Data: < A > B0 41 11 03 D6 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001D60310B5A0, 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 0x000001D603112440, 16 bytes long.
Data: < A > 88 41 11 03 D6 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001D603111C20, 16 bytes long.
Data: <`A > 60 41 11 03 D6 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001D6031123F0, 16 bytes long.
Data: <8A > 38 41 11 03 D6 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001D603111C70, 16 bytes long.
Data: < A > 10 41 11 03 D6 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001D60310D1A0, 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 0x000001D603111F90, 16 bytes long.
Data: < > 88 C3 0F 03 D6 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001D60310B6C0, 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 0x000001D603111AE0, 16 bytes long.
Data: <` > 60 C3 0F 03 D6 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001D603112710, 16 bytes long.
Data: <8 > 38 C3 0F 03 D6 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001D603112350, 16 bytes long.
Data: < > 10 C3 0F 03 D6 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001D6031126C0, 16 bytes long.
Data: < > E8 C2 0F 03 D6 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001D603112850, 16 bytes long.
Data: < > C0 C2 0F 03 D6 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001D603112170, 16 bytes long.
Data: < > 98 C2 0F 03 D6 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001D60310B840, 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 0x000001D603112580, 16 bytes long.
Data: <p > 70 C2 0F 03 D6 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001D6030FC270, 320 bytes long.
Data: < % @ > 80 25 11 03 D6 01 00 00 40 B8 10 03 D6 01 00 00
{271} normal block at 0x000001D603112990, 16 bytes long.
Data: < @ > F0 40 11 03 D6 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001D6031128F0, 16 bytes long.
Data: < @ > C8 40 11 03 D6 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001D60310BC60, 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 0x000001D603112300, 16 bytes long.
Data: < @ > A0 40 11 03 D6 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001D60310B960, 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 0x000001D6031120D0, 16 bytes long.
Data: < ? > E8 3F 11 03 D6 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001D603111EA0, 16 bytes long.
Data: < ? > C0 3F 11 03 D6 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001D6031121C0, 16 bytes long.
Data: < ? > 98 3F 11 03 D6 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001D6031122B0, 16 bytes long.
Data: <p? > 70 3F 11 03 D6 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001D603111D10, 16 bytes long.
Data: <H? > 48 3F 11 03 D6 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001D603111E50, 16 bytes long.
Data: < ? > 20 3F 11 03 D6 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001D603112940, 16 bytes long.
Data: < > 00 D6 10 03 D6 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001D60310D600, 40 bytes long.
Data: <@) > 40 29 11 03 D6 01 00 00 E0 C5 0F 03 D6 01 00 00
{257} normal block at 0x000001D603112670, 16 bytes long.
Data: < ? > 00 3F 11 03 D6 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001D6031129E0, 16 bytes long.
Data: < > > D8 3E 11 03 D6 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001D60310B420, 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 0x000001D603111B30, 16 bytes long.
Data: < > > B0 3E 11 03 D6 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001D603113EB0, 992 bytes long.
Data: <0 > 30 1B 11 03 D6 01 00 00 20 B4 10 03 D6 01 00 00
{89} normal block at 0x000001D60310B600, 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 0x000001D6031064F0, 16 bytes long.
Data: <0 > 30 D1 10 03 D6 01 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x000001D60310D130, 40 bytes long.
Data: < d > F0 64 10 03 D6 01 00 00 00 B6 10 03 D6 01 00 00
{66} normal block at 0x000001D603106950, 16 bytes long.
Data: < % > 80 EA FE 25 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001D603106B30, 16 bytes long.
Data: <@ % > 40 E9 FE 25 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001D6031062C0, 16 bytes long.
Data: < W % > F8 57 FB 25 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001D6031066D0, 16 bytes long.
Data: < W % > D8 57 FB 25 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001D603106090, 16 bytes long.
Data: <P % > 50 04 FB 25 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001D603106E50, 16 bytes long.
Data: <0 % > 30 04 FB 25 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001D603106D60, 16 bytes long.
Data: < % > E0 02 FB 25 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001D603106EF0, 16 bytes long.
Data: < % > 10 04 FB 25 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001D6031064A0, 16 bytes long.
Data: <p % > 70 04 FB 25 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001D603105FF0, 16 bytes long.
Data: < % > 18 C0 F9 25 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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