Task 38642685
| Name | BACE_A16_A31_r0_2-QUICO_ATM_OpenFF23_NAGL_BACE-2-6-RND6075_0 |
| Workunit | 31589358 |
| Created | 6 May 2026, 18:31:19 UTC |
| Sent | 6 May 2026, 18:31:26 UTC |
| Report deadline | 11 May 2026, 18:31:26 UTC |
| Received | 9 May 2026, 1:33:20 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 643689 |
| Run time | 6 hours 8 min 33 sec |
| CPU time | 5 hours 50 min 49 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 12,744.94 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 605.26 MB |
| Peak swap size | 5.24 GB |
| Peak disk usage | 3.07 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
00:47:25 (13780): wrapper (7.9.26016): starting
00:47:25 (13780): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A31_0.pdb
QB_A16_A31_0.xml
QB_A16_A31.inpcrd
QB_A16_A31_input.yaml
QB_A16_A31.pdb
QB_A16_A31.prmtop
QB_A16_A31_sys.xml
run.bat
run.sh
00:47:27 (13780): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:47:27 (13780): 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\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 'C:\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) : {3835252} normal block at 0x00000144CE42E0E0, 8 bytes long.
Data: < ; D > 00 00 3B CE 44 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833966} normal block at 0x00000144CE41DC00, 1080 bytes long.
Data: <P > 50 C5 00 00 CD CD CD CD 0C 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x00000144CE421B30, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
02:22:27 (66676): wrapper (7.9.26016): starting
02:22:27 (66676): 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\3\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1594} normal block at 0x00000177F77D6890, 8 bytes long.
Data: < w > 00 00 D2 F7 77 01 00 00
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x00000177F77D7130, 1080 bytes long.
Data: <\ > 5C 05 01 00 CD CD CD CD AC 01 00 00 00 00 00 00
Object dump complete.
00:00:01 (70320): wrapper (7.9.26016): starting
00:00:01 (70320): 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\3\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1594} normal block at 0x0000024377855DA0, 8 bytes long.
Data: < wC > 00 00 C9 77 43 02 00 00
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x0000024377857130, 1080 bytes long.
Data: < > E4 DD 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
Object dump complete.
00:16:57 (70792): wrapper (7.9.26016): starting
00:16:58 (70792): 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\3\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1594} normal block at 0x00000285125A6690, 8 bytes long.
Data: < > 00 00 A1 12 85 02 00 00
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x00000285125A6D50, 1080 bytes long.
Data: < > 04 EB 00 00 CD CD CD CD B4 01 00 00 00 00 00 00
Object dump complete.
03:17:49 (64480): wrapper (7.9.26016): starting
03:17:49 (64480): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1594} normal block at 0x00000255F6CD6020, 8 bytes long.
Data: < ^ U > 00 00 5E F8 55 02 00 00
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x00000255F6CD7130, 1080 bytes long.
Data: < > C8 1E 00 00 CD CD CD CD C0 01 00 00 00 00 00 00
Object dump complete.
03:27:49 (59936): wrapper (7.9.26016): starting
03:27:49 (59936): 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\3\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1594} normal block at 0x0000015ED5336210, 8 bytes long.
Data: < . ^ > 00 00 2E D5 5E 01 00 00
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x0000015ED5337140, 1080 bytes long.
Data: < > 84 1D 01 00 CD CD CD CD BC 01 00 00 00 00 00 00
Object dump complete.
01:05:02 (69172): wrapper (7.9.26016): starting
01:05:02 (69172): 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\3\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1594} normal block at 0x000001A1F19B64E0, 8 bytes long.
Data: < > 00 00 DE F1 A1 01 00 00
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x000001A1F19B7140, 1080 bytes long.
Data: < > 10 DA 00 00 CD CD CD CD B8 01 00 00 00 00 00 00
Object dump complete.
02:47:07 (34576): wrapper (7.9.26016): starting
02:47:07 (34576): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1594} normal block at 0x000002969AD97090, 8 bytes long.
Data: < > 00 00 10 9B 96 02 00 00
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x000002969AD97BB0, 1080 bytes long.
Data: < > 98 06 01 00 CD CD CD CD BC 01 00 00 00 00 00 00
Object dump complete.
02:57:11 (56424): wrapper (7.9.26016): starting
02:57:11 (56424): 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\3\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
04:25:35 (56424): C:/Windows/system32/cmd.exe exited; CPU time 5156.718750
04:25:35 (56424): 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: 129762586 bytes.
Dumping objects ->
{1682} normal block at 0x0000018EC33F1C80, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1671} normal block at 0x0000018EC33F1AC0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1660} normal block at 0x0000018EC33F1900, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1649} normal block at 0x0000018EC33F17B0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1638} normal block at 0x0000018EC33F1D60, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1607} normal block at 0x0000018EC33F15F0, 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) : {1594} normal block at 0x0000018EC33F5FD0, 8 bytes long.
Data: < 6 > 00 00 36 C3 8E 01 00 00
{309} normal block at 0x0000018EC33F6200, 8 bytes long.
Data: <0q? > 30 71 3F C3 8E 01 00 00
{300} normal block at 0x0000018EC33E2440, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x0000018EC33F62A0, 16 bytes long.
Data: <8p? > 38 70 3F C3 8E 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000018EC33F6C50, 16 bytes long.
Data: < p? > 10 70 3F C3 8E 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000018EC33EFAA0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x0000018EC33F6250, 16 bytes long.
Data: < o? > E8 6F 3F C3 8E 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000018EC33F5F80, 16 bytes long.
Data: < o? > C0 6F 3F C3 8E 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000018EC33F66B0, 16 bytes long.
Data: < o? > 98 6F 3F C3 8E 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000018EC33F6930, 16 bytes long.
Data: <po? > 70 6F 3F C3 8E 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000018EC33F1A50, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x0000018EC33F5D50, 16 bytes long.
Data: <X = > 58 F7 3D C3 8E 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000018EC33F0100, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x0000018EC33F5F30, 16 bytes long.
Data: <0 = > 30 F7 3D C3 8E 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000018EC33F6C00, 16 bytes long.
Data: < = > 08 F7 3D C3 8E 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000018EC33F6340, 16 bytes long.
Data: < = > E0 F6 3D C3 8E 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000018EC33F6700, 16 bytes long.
Data: < = > B8 F6 3D C3 8E 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000018EC33F6B10, 16 bytes long.
Data: < = > 90 F6 3D C3 8E 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000018EC33F5E90, 16 bytes long.
Data: <h = > 68 F6 3D C3 8E 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000018EC33F05E0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x0000018EC33F60C0, 16 bytes long.
Data: <@ = > 40 F6 3D C3 8E 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000018EC33DF640, 320 bytes long.
Data: < `? ? > C0 60 3F C3 8E 01 00 00 E0 05 3F C3 8E 01 00 00
{279} normal block at 0x0000018EC33F6660, 16 bytes long.
Data: <Po? > 50 6F 3F C3 8E 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000018EC33F6160, 16 bytes long.
Data: <(o? > 28 6F 3F C3 8E 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000018EC33EFF20, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x0000018EC33F62F0, 16 bytes long.
Data: < o? > 00 6F 3F C3 8E 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000018EC33F0340, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x0000018EC33F5EE0, 16 bytes long.
Data: <Hn? > 48 6E 3F C3 8E 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000018EC33F6570, 16 bytes long.
Data: < n? > 20 6E 3F C3 8E 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000018EC33F5E40, 16 bytes long.
Data: < m? > F8 6D 3F C3 8E 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000018EC33F6520, 16 bytes long.
Data: < m? > D0 6D 3F C3 8E 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000018EC33F61B0, 16 bytes long.
Data: < m? > A8 6D 3F C3 8E 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000018EC33F6B60, 16 bytes long.
Data: < m? > 80 6D 3F C3 8E 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000018EC33F6A70, 16 bytes long.
Data: < ? > D0 16 3F C3 8E 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000018EC33F16D0, 40 bytes long.
Data: <pj? ? > 70 6A 3F C3 8E 01 00 00 F0 15 3F C3 8E 01 00 00
{265} normal block at 0x0000018EC33F65C0, 16 bytes long.
Data: <`m? > 60 6D 3F C3 8E 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000018EC33F6CA0, 16 bytes long.
Data: <8m? > 38 6D 3F C3 8E 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000018EC33EFC80, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x0000018EC33F5DA0, 16 bytes long.
Data: < m? > 10 6D 3F C3 8E 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000018EC33F6D10, 992 bytes long.
Data: < ]? > > A0 5D 3F C3 8E 01 00 00 80 FC 3E C3 8E 01 00 00
{97} normal block at 0x0000018EC33EF9E0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x0000018EC33EE450, 16 bytes long.
Data: < ? > E0 19 3F C3 8E 01 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x0000018EC33F19E0, 40 bytes long.
Data: <P > > > 50 E4 3E C3 8E 01 00 00 E0 F9 3E C3 8E 01 00 00
{74} normal block at 0x0000018EC33ED910, 16 bytes long.
Data: < J > 80 EA EC 4A F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000018EC33ED960, 16 bytes long.
Data: <@ J > 40 E9 EC 4A F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000018EC33ED8C0, 16 bytes long.
Data: < W J > F8 57 E9 4A F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000018EC33EE130, 16 bytes long.
Data: < W J > D8 57 E9 4A F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000018EC33EE180, 16 bytes long.
Data: <P J > 50 04 E9 4A F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000018EC33EDFF0, 16 bytes long.
Data: <0 J > 30 04 E9 4A F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000018EC33EDE10, 16 bytes long.
Data: < J > E0 02 E9 4A F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000018EC33EE090, 16 bytes long.
Data: < J > 10 04 E9 4A F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000018EC33ED820, 16 bytes long.
Data: <p J > 70 04 E9 4A F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000018EC33ED870, 16 bytes long.
Data: < J > 18 C0 E7 4A F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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