Task 38643407
| Name | tnks2_A11_A24_r0_4-QUICO_ATM_OpenFF23_NAGL_tnks2-5-6-RND1226_0 |
| Workunit | 31589798 |
| Created | 7 May 2026, 13:34:49 UTC |
| Sent | 7 May 2026, 13:34:53 UTC |
| Report deadline | 12 May 2026, 13:34:53 UTC |
| Received | 8 May 2026, 1:40:38 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 478420 |
| Run time | 6 hours 53 min 45 sec |
| CPU time | 6 hours 30 min 46 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 4,574.33 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 490.21 MB |
| Peak swap size | 1.98 GB |
| Peak disk usage | 2.96 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
16:37:35 (37708): wrapper (7.9.26016): starting
16:37:35 (37708): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A24_0.pdb
QB_A11_A24_0.xml
QB_A11_A24.inpcrd
QB_A11_A24_input.yaml
QB_A11_A24.pdb
QB_A11_A24.prmtop
QB_A11_A24_sys.xml
run.bat
run.sh
16:37:36 (37708): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:37:36 (37708): 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\5\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\5\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) : {3835165} normal block at 0x0000016BD7A97E60, 8 bytes long.
Data: < 2 k > 00 00 32 D9 6B 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833946} normal block at 0x0000016BD947E440, 1080 bytes long.
Data: < > 8C A1 00 00 CD CD CD CD 00 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000016BD7AA3A50, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
21:30:58 (37972): wrapper (7.9.26016): starting
21:30:58 (37972): 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\5\tmp already exists.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1517} normal block at 0x0000021813244200, 8 bytes long.
Data: < > 00 00 BE 14 18 02 00 00
..\lib\diagnostics_win.cpp(417) : {298} normal block at 0x0000021813245090, 1080 bytes long.
Data: < $ > 08 95 00 00 CD CD CD CD 24 01 00 00 00 00 00 00
Object dump complete.
01:11:19 (41096): wrapper (7.9.26016): starting
01:11:19 (41096): 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\5\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
04:39:36 (41096): C:/Windows/system32/cmd.exe exited; CPU time 11842.015625
04:39:36 (41096): 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: 187783370 bytes.
Dumping objects ->
{1605} normal block at 0x000002BACB38DC30, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1594} normal block at 0x000002BACB38DA00, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1583} normal block at 0x000002BACB38D7D0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1572} normal block at 0x000002BACB38DA70, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1561} normal block at 0x000002BACB38D760, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1530} normal block at 0x000002BACB387F10, 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) : {1517} normal block at 0x000002BACB392BC0, 8 bytes long.
Data: < - > 00 00 2D CB BA 02 00 00
{299} normal block at 0x000002BACB3929E0, 8 bytes long.
Data: < @9 > 80 40 39 CB BA 02 00 00
{290} normal block at 0x000002BACB37AEF0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{289} normal block at 0x000002BACB393020, 16 bytes long.
Data: < ?9 > 88 3F 39 CB BA 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002BACB393750, 16 bytes long.
Data: <`?9 > 60 3F 39 CB BA 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002BACB38BE80, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{286} normal block at 0x000002BACB392FD0, 16 bytes long.
Data: <8?9 > 38 3F 39 CB BA 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002BACB392AD0, 16 bytes long.
Data: < ?9 > 10 3F 39 CB BA 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002BACB393520, 16 bytes long.
Data: < >9 > E8 3E 39 CB BA 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002BACB392B70, 16 bytes long.
Data: < >9 > C0 3E 39 CB BA 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002BACB38D680, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{281} normal block at 0x000002BACB392A80, 16 bytes long.
Data: < 7 > F8 BE 37 CB BA 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002BACB38B880, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{279} normal block at 0x000002BACB392F80, 16 bytes long.
Data: < 7 > D0 BE 37 CB BA 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002BACB392EE0, 16 bytes long.
Data: < 7 > A8 BE 37 CB BA 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002BACB393430, 16 bytes long.
Data: < 7 > 80 BE 37 CB BA 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002BACB392E40, 16 bytes long.
Data: <X 7 > 58 BE 37 CB BA 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002BACB3928A0, 16 bytes long.
Data: <0 7 > 30 BE 37 CB BA 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002BACB392C10, 16 bytes long.
Data: < 7 > 08 BE 37 CB BA 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002BACB38BE20, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{271} normal block at 0x000002BACB3937F0, 16 bytes long.
Data: < 7 > E0 BD 37 CB BA 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002BACB37BDE0, 320 bytes long.
Data: < 79 8 > F0 37 39 CB BA 02 00 00 20 BE 38 CB BA 02 00 00
{269} normal block at 0x000002BACB393570, 16 bytes long.
Data: < >9 > A0 3E 39 CB BA 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002BACB393160, 16 bytes long.
Data: <x>9 > 78 3E 39 CB BA 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002BACB38BD00, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{266} normal block at 0x000002BACB392990, 16 bytes long.
Data: <P>9 > 50 3E 39 CB BA 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002BACB38B8E0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{264} normal block at 0x000002BACB392B20, 16 bytes long.
Data: < =9 > 98 3D 39 CB BA 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002BACB3937A0, 16 bytes long.
Data: <p=9 > 70 3D 39 CB BA 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002BACB393700, 16 bytes long.
Data: <H=9 > 48 3D 39 CB BA 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002BACB392DA0, 16 bytes long.
Data: < =9 > 20 3D 39 CB BA 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002BACB392E90, 16 bytes long.
Data: < <9 > F8 3C 39 CB BA 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002BACB392F30, 16 bytes long.
Data: < <9 > D0 3C 39 CB BA 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002BACB3932F0, 16 bytes long.
Data: < 8 > F0 D6 38 CB BA 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002BACB38D6F0, 40 bytes long.
Data: < 29 8 > F0 32 39 CB BA 02 00 00 10 7F 38 CB BA 02 00 00
{255} normal block at 0x000002BACB392DF0, 16 bytes long.
Data: < <9 > B0 3C 39 CB BA 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000002BACB393660, 16 bytes long.
Data: < <9 > 88 3C 39 CB BA 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000002BACB38C6C0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{252} normal block at 0x000002BACB392CB0, 16 bytes long.
Data: <`<9 > 60 3C 39 CB BA 02 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x000002BACB393C60, 992 bytes long.
Data: < ,9 8 > B0 2C 39 CB BA 02 00 00 C0 C6 38 CB BA 02 00 00
{87} normal block at 0x000002BACB38BB20, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{86} normal block at 0x000002BACB387650, 16 bytes long.
Data: < 8 > 10 D6 38 CB BA 02 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x000002BACB38D610, 40 bytes long.
Data: <Pv8 8 > 50 76 38 CB BA 02 00 00 20 BB 38 CB BA 02 00 00
{64} normal block at 0x000002BACB3874C0, 16 bytes long.
Data: < I > 80 EA 7F 49 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002BACB387920, 16 bytes long.
Data: <@ I > 40 E9 7F 49 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002BACB3871F0, 16 bytes long.
Data: < W|I > F8 57 7C 49 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002BACB387010, 16 bytes long.
Data: < W|I > D8 57 7C 49 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002BACB387470, 16 bytes long.
Data: <P |I > 50 04 7C 49 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002BACB3871A0, 16 bytes long.
Data: <0 |I > 30 04 7C 49 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000002BACB3872E0, 16 bytes long.
Data: < |I > E0 02 7C 49 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000002BACB387600, 16 bytes long.
Data: < |I > 10 04 7C 49 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000002BACB387100, 16 bytes long.
Data: <p |I > 70 04 7C 49 F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000002BACB386FC0, 16 bytes long.
Data: < zI > 18 C0 7A 49 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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