Task 38641619
| Name | tnks2_A16_A11_r0_5-QUICO_ATM_OpenFF23_NAGL_tnks2-4-6-RND2931_0 |
| Workunit | 31588757 |
| Created | 3 May 2026, 0:05:01 UTC |
| Sent | 3 May 2026, 0:05:05 UTC |
| Report deadline | 8 May 2026, 0:05:05 UTC |
| Received | 12 May 2026, 14:20:28 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 648195 |
| Run time | 3 hours 44 min 8 sec |
| CPU time | 3 hours 35 min 54 sec |
| Validate state | Task was reported too late to validate |
| Credit | 0.00 |
| Device peak FLOPS | 13,499.10 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 524.13 MB |
| Peak swap size | 12.62 GB |
| Peak disk usage | 2.95 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
19:06:00 (8012): wrapper (7.9.26016): starting
19:06:00 (8012): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A11_0.pdb
QB_A16_A11_0.xml
QB_A16_A11.inpcrd
QB_A16_A11_input.yaml
QB_A16_A11.pdb
QB_A16_A11.prmtop
QB_A16_A11_sys.xml
run.bat
run.sh
19:06:01 (8012): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:06:01 (8012): 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) : {3835430} normal block at 0x000002F129B7ED80, 8 bytes long.
Data: < * > 00 00 07 2A F1 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000002F12BA13980, 1080 bytes long.
Data: <t P > 74 1E 00 00 CD CD CD CD 50 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002F129B80B70, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
06:30:29 (9180): wrapper (7.9.26016): starting
06:30:29 (9180): 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
09:19:20 (9180): C:/Windows/system32/cmd.exe exited; CPU time 9589.468750
09:19:20 (9180): 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: 135294996 bytes.
Dumping objects ->
{1865} normal block at 0x00000135FC576D20, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1854} normal block at 0x00000135FC576770, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1843} normal block at 0x00000135FC576D90, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1832} normal block at 0x00000135FC576850, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1821} normal block at 0x00000135FC5769A0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1790} normal block at 0x00000135FC55EDC0, 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) : {1777} normal block at 0x00000135FC577730, 8 bytes long.
Data: < 5 > 00 00 93 FC 35 01 00 00
{304} normal block at 0x00000135FC577050, 8 bytes long.
Data: <0 W 5 > 30 84 57 FC 35 01 00 00
{295} normal block at 0x00000135FC566290, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x00000135FC577CD0, 16 bytes long.
Data: <8 W 5 > 38 83 57 FC 35 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000135FC577C30, 16 bytes long.
Data: < W 5 > 10 83 57 FC 35 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000135FC56FA30, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x00000135FC577550, 16 bytes long.
Data: < W 5 > E8 82 57 FC 35 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000135FC577A00, 16 bytes long.
Data: < W 5 > C0 82 57 FC 35 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000135FC577190, 16 bytes long.
Data: < W 5 > 98 82 57 FC 35 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000135FC5777D0, 16 bytes long.
Data: <p W 5 > 70 82 57 FC 35 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000135FC576700, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x00000135FC5779B0, 16 bytes long.
Data: <X V 5 > 58 90 56 FC 35 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000135FC570390, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x00000135FC577460, 16 bytes long.
Data: <0 V 5 > 30 90 56 FC 35 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000135FC577C80, 16 bytes long.
Data: < V 5 > 08 90 56 FC 35 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000135FC577B90, 16 bytes long.
Data: < V 5 > E0 8F 56 FC 35 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000135FC577410, 16 bytes long.
Data: < V 5 > B8 8F 56 FC 35 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000135FC5776E0, 16 bytes long.
Data: < V 5 > 90 8F 56 FC 35 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000135FC577500, 16 bytes long.
Data: <h V 5 > 68 8F 56 FC 35 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000135FC56FC10, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x00000135FC577D70, 16 bytes long.
Data: <@ V 5 > 40 8F 56 FC 35 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000135FC568F40, 320 bytes long.
Data: <p}W 5 V 5 > 70 7D 57 FC 35 01 00 00 10 FC 56 FC 35 01 00 00
{274} normal block at 0x00000135FC577960, 16 bytes long.
Data: <P W 5 > 50 82 57 FC 35 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000135FC577690, 16 bytes long.
Data: <( W 5 > 28 82 57 FC 35 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000135FC56FEB0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x00000135FC5774B0, 16 bytes long.
Data: < W 5 > 00 82 57 FC 35 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000135FC56F7F0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x00000135FC577280, 16 bytes long.
Data: <H W 5 > 48 81 57 FC 35 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000135FC5773C0, 16 bytes long.
Data: < W 5 > 20 81 57 FC 35 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000135FC577870, 16 bytes long.
Data: < W 5 > F8 80 57 FC 35 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000135FC5778C0, 16 bytes long.
Data: < W 5 > D0 80 57 FC 35 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000135FC577230, 16 bytes long.
Data: < W 5 > A8 80 57 FC 35 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000135FC577FA0, 16 bytes long.
Data: < W 5 > 80 80 57 FC 35 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000135FC5771E0, 16 bytes long.
Data: < fW 5 > 90 66 57 FC 35 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000135FC576690, 40 bytes long.
Data: < qW 5 U 5 > E0 71 57 FC 35 01 00 00 C0 ED 55 FC 35 01 00 00
{260} normal block at 0x00000135FC577370, 16 bytes long.
Data: <` W 5 > 60 80 57 FC 35 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000135FC5772D0, 16 bytes long.
Data: <8 W 5 > 38 80 57 FC 35 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000135FC56F8B0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x00000135FC577140, 16 bytes long.
Data: < W 5 > 10 80 57 FC 35 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000135FC578010, 992 bytes long.
Data: <@qW 5 V 5 > 40 71 57 FC 35 01 00 00 B0 F8 56 FC 35 01 00 00
{92} normal block at 0x00000135FC56F6D0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x00000135FC56EFC0, 16 bytes long.
Data: <P U 5 > 50 ED 55 FC 35 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x00000135FC55ED50, 40 bytes long.
Data: < V 5 V 5 > C0 EF 56 FC 35 01 00 00 D0 F6 56 FC 35 01 00 00
{69} normal block at 0x00000135FC56EC00, 16 bytes long.
Data: < > 80 EA C6 1A F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000135FC56E9D0, 16 bytes long.
Data: <@ > 40 E9 C6 1A F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000135FC56E700, 16 bytes long.
Data: < W > F8 57 C3 1A F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000135FC56E980, 16 bytes long.
Data: < W > D8 57 C3 1A F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000135FC56F150, 16 bytes long.
Data: <P > 50 04 C3 1A F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000135FC56F060, 16 bytes long.
Data: <0 > 30 04 C3 1A F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000135FC56EF70, 16 bytes long.
Data: < > E0 02 C3 1A F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000135FC56EDE0, 16 bytes long.
Data: < > 10 04 C3 1A F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000135FC56F4C0, 16 bytes long.
Data: <p > 70 04 C3 1A F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000135FC56F100, 16 bytes long.
Data: < > 18 C0 C1 1A F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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