Task 38639813
| Name | tnks2_A23_A16_r0_2-QUICO_ATM_OpenFF23_NAGL_tnks2-3-6-RND4493_0 |
| Workunit | 31587304 |
| Created | 1 May 2026, 1:50:08 UTC |
| Sent | 1 May 2026, 1:50:26 UTC |
| Report deadline | 6 May 2026, 1:50:26 UTC |
| Received | 2 May 2026, 8:19:39 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 652266 |
| Run time | 12 hours 31 min 13 sec |
| CPU time | 11 hours 42 min 49 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 12,909.78 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 570.80 MB |
| Peak swap size | 8.12 GB |
| Peak disk usage | 2.96 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:20:12 (14992): wrapper (7.9.26016): starting
17:20:12 (14992): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A16_0.pdb
QB_A23_A16_0.xml
QB_A23_A16.inpcrd
QB_A23_A16_input.yaml
QB_A23_A16.pdb
QB_A23_A16.prmtop
QB_A23_A16_sys.xml
run.bat
run.sh
17:20:19 (14992): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:20:19 (14992): 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) : {3835401} normal block at 0x000002811F29D910, 8 bytes long.
Data: < > 00 00 DD 20 81 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x000002811F28DA10, 1080 bytes long.
Data: < 1 d > A8 31 00 00 CD CD CD CD 64 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002811F291950, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
22:17:23 (21616): wrapper (7.9.26016): starting
22:17:23 (21616): 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) : {1745} normal block at 0x000001EA36746A90, 8 bytes long.
Data: < 6 > 00 00 CD 36 EA 01 00 00
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x000001EA36747AB0, 1080 bytes long.
Data: <\w > 5C 77 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
23:53:52 (15596): wrapper (7.9.26016): starting
23:53:52 (15596): 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) : {1745} normal block at 0x000001B4ECAE5B50, 8 bytes long.
Data: < > 00 00 FD EC B4 01 00 00
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x000001B4ECAE6E90, 1080 bytes long.
Data: <0} > 30 7D 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
23:54:48 (28468): wrapper (7.9.26016): starting
23:54:48 (28468): 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) : {1745} normal block at 0x000001EA2E2A6950, 8 bytes long.
Data: < x. > 00 00 78 2E EA 01 00 00
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x000001EA2E2A6E30, 1080 bytes long.
Data: < O > D0 4F 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
01:03:53 (4976): wrapper (7.9.26016): starting
01:03:53 (4976): 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
10:18:24 (4976): C:/Windows/system32/cmd.exe exited; CPU time 31343.156250
10:18:24 (4976): 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: 654972848 bytes.
Dumping objects ->
{1833} normal block at 0x0000020ECBB14E40, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1822} normal block at 0x0000020ECBB15460, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1811} normal block at 0x0000020ECBB14EB0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1800} normal block at 0x0000020ECBB150E0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1789} normal block at 0x0000020ECBB15540, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1758} normal block at 0x0000020ECBB00A90, 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) : {1745} normal block at 0x0000020ECBB16360, 8 bytes long.
Data: < U > 00 00 55 CD 0E 02 00 00
{307} normal block at 0x0000020ECBB15BE0, 8 bytes long.
Data: <0n > 30 6E B1 CB 0E 02 00 00
{298} normal block at 0x0000020ECBB01D40, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x0000020ECBB162C0, 16 bytes long.
Data: <8m > 38 6D B1 CB 0E 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000020ECBB16310, 16 bytes long.
Data: < m > 10 6D B1 CB 0E 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000020ECBB0F9F0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x0000020ECBB16950, 16 bytes long.
Data: < l > E8 6C B1 CB 0E 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000020ECBB15F50, 16 bytes long.
Data: < l > C0 6C B1 CB 0E 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000020ECBB15AA0, 16 bytes long.
Data: < l > 98 6C B1 CB 0E 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000020ECBB16810, 16 bytes long.
Data: <pl > 70 6C B1 CB 0E 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000020ECBB15310, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x0000020ECBB16270, 16 bytes long.
Data: <h > 68 F5 AF CB 0E 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000020ECBB0FF30, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x0000020ECBB16590, 16 bytes long.
Data: <@ > 40 F5 AF CB 0E 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000020ECBB15B40, 16 bytes long.
Data: < > 18 F5 AF CB 0E 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000020ECBB164A0, 16 bytes long.
Data: < > F0 F4 AF CB 0E 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000020ECBB15F00, 16 bytes long.
Data: < > C8 F4 AF CB 0E 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000020ECBB15E60, 16 bytes long.
Data: < > A0 F4 AF CB 0E 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000020ECBB15FF0, 16 bytes long.
Data: <x > 78 F4 AF CB 0E 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000020ECBB0FED0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x0000020ECBB167C0, 16 bytes long.
Data: <P > 50 F4 AF CB 0E 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000020ECBAFF450, 320 bytes long.
Data: < g > C0 67 B1 CB 0E 02 00 00 D0 FE B0 CB 0E 02 00 00
{277} normal block at 0x0000020ECBB16400, 16 bytes long.
Data: <Pl > 50 6C B1 CB 0E 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000020ECBB16680, 16 bytes long.
Data: <(l > 28 6C B1 CB 0E 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000020ECBB100B0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x0000020ECBB15AF0, 16 bytes long.
Data: < l > 00 6C B1 CB 0E 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000020ECBB0FFF0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x0000020ECBB15C30, 16 bytes long.
Data: <Hk > 48 6B B1 CB 0E 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000020ECBB169A0, 16 bytes long.
Data: < k > 20 6B B1 CB 0E 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000020ECBB16770, 16 bytes long.
Data: < j > F8 6A B1 CB 0E 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000020ECBB16130, 16 bytes long.
Data: < j > D0 6A B1 CB 0E 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000020ECBB16900, 16 bytes long.
Data: < j > A8 6A B1 CB 0E 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000020ECBB15D70, 16 bytes long.
Data: < j > 80 6A B1 CB 0E 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000020ECBB16860, 16 bytes long.
Data: <0R > 30 52 B1 CB 0E 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000020ECBB15230, 40 bytes long.
Data: <`h > 60 68 B1 CB 0E 02 00 00 90 0A B0 CB 0E 02 00 00
{263} normal block at 0x0000020ECBB15FA0, 16 bytes long.
Data: <`j > 60 6A B1 CB 0E 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000020ECBB15EB0, 16 bytes long.
Data: <8j > 38 6A B1 CB 0E 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000020ECBB0F750, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x0000020ECBB15D20, 16 bytes long.
Data: < j > 10 6A B1 CB 0E 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000020ECBB16A10, 992 bytes long.
Data: < ] P > 20 5D B1 CB 0E 02 00 00 50 F7 B0 CB 0E 02 00 00
{95} normal block at 0x0000020ECBB0FCF0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x0000020ECBB0DF90, 16 bytes long.
Data: < O > 20 4F B1 CB 0E 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x0000020ECBB14F20, 40 bytes long.
Data: < > 90 DF B0 CB 0E 02 00 00 F0 FC B0 CB 0E 02 00 00
{72} normal block at 0x0000020ECBB0DC70, 16 bytes long.
Data: < % > 80 EA 25 0B F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000020ECBB0D400, 16 bytes long.
Data: <@ % > 40 E9 25 0B F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000020ECBB0DBD0, 16 bytes long.
Data: < W" > F8 57 22 0B F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000020ECBB0D860, 16 bytes long.
Data: < W" > D8 57 22 0B F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000020ECBB0DD10, 16 bytes long.
Data: <P " > 50 04 22 0B F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000020ECBB0DAE0, 16 bytes long.
Data: <0 " > 30 04 22 0B F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000020ECBB0DCC0, 16 bytes long.
Data: < " > E0 02 22 0B F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000020ECBB0DA40, 16 bytes long.
Data: < " > 10 04 22 0B F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000020ECBB0DDB0, 16 bytes long.
Data: <p " > 70 04 22 0B F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000020ECBB0D590, 16 bytes long.
Data: < > 18 C0 20 0B F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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