Task 38643404
| Name | BACE_A26_A20_r0_3-QUICO_ATM_OpenFF23_NAGL_BACE-3-6-RND8423_0 |
| Workunit | 31589796 |
| Created | 7 May 2026, 13:30:59 UTC |
| Sent | 7 May 2026, 13:31:01 UTC |
| Report deadline | 12 May 2026, 13:31:01 UTC |
| Received | 8 May 2026, 4:38:30 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 650337 |
| Run time | 6 hours 42 min 31 sec |
| CPU time | 6 hours 16 min 25 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 12,960.75 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 663.73 MB |
| Peak swap size | 5.29 GB |
| Peak disk usage | 3.06 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
09:41:06 (58320): wrapper (7.9.26016): starting
09:41:06 (58320): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A20_0.pdb
QB_A26_A20_0.xml
QB_A26_A20.inpcrd
QB_A26_A20_input.yaml
QB_A26_A20.pdb
QB_A26_A20.prmtop
QB_A26_A20_sys.xml
run.bat
run.sh
09:41:07 (58320): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:41:07 (58320): 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\1\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\1\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) : {3835173} normal block at 0x000002D50025D760, 8 bytes long.
Data: < > 00 00 1F 00 D5 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833938} normal block at 0x000002D50024D4D0, 1080 bytes long.
Data: <x > 78 A2 00 00 CD CD CD CD 94 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {301} normal block at 0x000002D500250A00, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
13:53:01 (64024): wrapper (7.9.26016): starting
13:53:01 (64024): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1529} normal block at 0x000001BC35C95500, 8 bytes long.
Data: < 5 > 00 00 C4 35 BC 01 00 00
..\lib\diagnostics_win.cpp(417) : {294} normal block at 0x000001BC35C96660, 1080 bytes long.
Data: < > D8 DF 00 00 CD CD CD CD B4 01 00 00 00 00 00 00
Object dump complete.
16:47:30 (55748): wrapper (7.9.26016): starting
16:47:30 (55748): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1529} normal block at 0x000001BBD54C7710, 8 bytes long.
Data: < > 00 00 99 D5 BB 01 00 00
..\lib\diagnostics_win.cpp(417) : {294} normal block at 0x000001BBD54C8410, 1080 bytes long.
Data: <| > 7C EF 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
18:53:17 (46160): wrapper (7.9.26016): starting
18:53:17 (46160): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1529} normal block at 0x0000023408D65500, 8 bytes long.
Data: < 4 > 00 00 1C 09 34 02 00 00
..\lib\diagnostics_win.cpp(417) : {294} normal block at 0x0000023408D66660, 1080 bytes long.
Data: < > BC F9 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
21:43:32 (44268): wrapper (7.9.26016): starting
21:43:32 (44268): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1529} normal block at 0x00000225BCC75DC0, 8 bytes long.
Data: < % > 00 00 07 BD 25 02 00 00
..\lib\diagnostics_win.cpp(417) : {294} normal block at 0x00000225BCC76660, 1080 bytes long.
Data: < > A4 D8 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
21:55:40 (35164): wrapper (7.9.26016): starting
21:55:40 (35164): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1529} normal block at 0x0000018D704B59B0, 8 bytes long.
Data: < p > 00 00 A6 70 8D 01 00 00
..\lib\diagnostics_win.cpp(417) : {294} normal block at 0x0000018D704B6660, 1080 bytes long.
Data: < > 0C F8 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
22:20:02 (52768): wrapper (7.9.26016): starting
22:20:02 (52768): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1529} normal block at 0x000001DEBCC65BE0, 8 bytes long.
Data: < " > 00 00 22 BD DE 01 00 00
..\lib\diagnostics_win.cpp(417) : {294} normal block at 0x000001DEBCC66660, 1080 bytes long.
Data: < > B0 F0 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
22:44:34 (23156): wrapper (7.9.26016): starting
22:44:34 (23156): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1529} normal block at 0x000002281CEF5910, 8 bytes long.
Data: < 7 ( > 00 00 37 1D 28 02 00 00
..\lib\diagnostics_win.cpp(417) : {294} normal block at 0x000002281CEF6660, 1080 bytes long.
Data: <P > 50 B9 00 00 CD CD CD CD BC 01 00 00 00 00 00 00
Object dump complete.
22:55:20 (41584): wrapper (7.9.26016): starting
22:55:20 (41584): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
00:37:28 (41584): C:/Windows/system32/cmd.exe exited; CPU time 5770.406250
00:37:28 (41584): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 bytes in 8 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: 110578568 bytes.
Dumping objects ->
{1618} normal block at 0x00000152BDED4BB0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1607} normal block at 0x00000152BDED4D70, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1596} normal block at 0x00000152BDED4B40, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1585} normal block at 0x00000152BDED4AD0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1574} normal block at 0x00000152BDED47C0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1543} normal block at 0x00000152BDEBF070, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1532} normal block at 0x00000152BDED01A0, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {1529} normal block at 0x00000152BDED5E10, 8 bytes long.
Data: < R > 00 00 E8 BD 52 01 00 00
{907} normal block at 0x00000152BDEBBE70, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{295} normal block at 0x00000152BDED5A00, 8 bytes long.
Data: <`f R > 60 66 ED BD 52 01 00 00
{286} normal block at 0x00000152BDEC1DA0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{285} normal block at 0x00000152BDED5500, 16 bytes long.
Data: <he R > 68 65 ED BD 52 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000152BDED5960, 16 bytes long.
Data: <@e R > 40 65 ED BD 52 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000152BDED0870, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{282} normal block at 0x00000152BDED5640, 16 bytes long.
Data: < e R > 18 65 ED BD 52 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000152BDED5D20, 16 bytes long.
Data: < d R > F0 64 ED BD 52 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000152BDED60E0, 16 bytes long.
Data: < d R > C8 64 ED BD 52 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000152BDED54B0, 16 bytes long.
Data: < d R > A0 64 ED BD 52 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000152BDED4D00, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{277} normal block at 0x00000152BDED5BE0, 16 bytes long.
Data: < R > 08 05 EC BD 52 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000152BDED07B0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{275} normal block at 0x00000152BDED5870, 16 bytes long.
Data: < R > E0 04 EC BD 52 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000152BDED6090, 16 bytes long.
Data: < R > B8 04 EC BD 52 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000152BDED6040, 16 bytes long.
Data: < R > 90 04 EC BD 52 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000152BDED58C0, 16 bytes long.
Data: <h R > 68 04 EC BD 52 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000152BDED5820, 16 bytes long.
Data: <@ R > 40 04 EC BD 52 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000152BDED53C0, 16 bytes long.
Data: < R > 18 04 EC BD 52 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000152BDED0ED0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{267} normal block at 0x00000152BDED5410, 16 bytes long.
Data: < R > F0 03 EC BD 52 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000152BDEC03F0, 320 bytes long.
Data: < T R R > 10 54 ED BD 52 01 00 00 D0 0E ED BD 52 01 00 00
{265} normal block at 0x00000152BDED5550, 16 bytes long.
Data: < d R > 80 64 ED BD 52 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000152BDED5CD0, 16 bytes long.
Data: <Xd R > 58 64 ED BD 52 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000152BDED0A50, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{262} normal block at 0x00000152BDED57D0, 16 bytes long.
Data: <0d R > 30 64 ED BD 52 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000152BDED10B0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{260} normal block at 0x00000152BDED55A0, 16 bytes long.
Data: <xc R > 78 63 ED BD 52 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000152BDED5370, 16 bytes long.
Data: <Pc R > 50 63 ED BD 52 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000152BDED5E60, 16 bytes long.
Data: <(c R > 28 63 ED BD 52 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000152BDED5910, 16 bytes long.
Data: < c R > 00 63 ED BD 52 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000152BDED5280, 16 bytes long.
Data: < b R > D8 62 ED BD 52 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000152BDED5AF0, 16 bytes long.
Data: < b R > B0 62 ED BD 52 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x00000152BDED5AA0, 16 bytes long.
Data: < I R > 80 49 ED BD 52 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x00000152BDED4980, 40 bytes long.
Data: < Z R p R > A0 5A ED BD 52 01 00 00 70 F0 EB BD 52 01 00 00
{251} normal block at 0x00000152BDED5320, 16 bytes long.
Data: < b R > 90 62 ED BD 52 01 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x00000152BDED5780, 16 bytes long.
Data: <hb R > 68 62 ED BD 52 01 00 00 00 00 00 00 00 00 00 00
{249} normal block at 0x00000152BDED0FF0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{248} normal block at 0x00000152BDED56E0, 16 bytes long.
Data: <@b R > 40 62 ED BD 52 01 00 00 00 00 00 00 00 00 00 00
{247} normal block at 0x00000152BDED6240, 992 bytes long.
Data: < V R R > E0 56 ED BD 52 01 00 00 F0 0F ED BD 52 01 00 00
{83} normal block at 0x00000152BDED0930, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{82} normal block at 0x00000152BDECCE50, 16 bytes long.
Data: < R > A0 EB EB BD 52 01 00 00 00 00 00 00 00 00 00 00
{81} normal block at 0x00000152BDEBEBA0, 40 bytes long.
Data: <P R 0 R > 50 CE EC BD 52 01 00 00 30 09 ED BD 52 01 00 00
{60} normal block at 0x00000152BDECDAD0, 16 bytes long.
Data: < > 80 EA 1C B0 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000152BDECDA80, 16 bytes long.
Data: <@ > 40 E9 1C B0 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000152BDECD8A0, 16 bytes long.
Data: < W > F8 57 19 B0 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x00000152BDECD760, 16 bytes long.
Data: < W > D8 57 19 B0 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x00000152BDECD080, 16 bytes long.
Data: <P > 50 04 19 B0 F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x00000152BDECDBC0, 16 bytes long.
Data: <0 > 30 04 19 B0 F6 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x00000152BDECDA30, 16 bytes long.
Data: < > E0 02 19 B0 F6 7F 00 00 00 00 00 00 00 00 00 00
{53} normal block at 0x00000152BDECD580, 16 bytes long.
Data: < > 10 04 19 B0 F6 7F 00 00 00 00 00 00 00 00 00 00
{52} normal block at 0x00000152BDECD0D0, 16 bytes long.
Data: <p > 70 04 19 B0 F6 7F 00 00 00 00 00 00 00 00 00 00
{51} normal block at 0x00000152BDECDC10, 16 bytes long.
Data: < > 18 C0 17 B0 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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