Task 38605398
| Name | tnks2_A07_A09_r0_3-QUICO_ATM_GAFF2_NAGL_TNKS2-1-6-RND6109_0 |
| Workunit | 31559297 |
| Created | 13 Apr 2026, 16:51:15 UTC |
| Sent | 13 Apr 2026, 16:51:16 UTC |
| Report deadline | 18 Apr 2026, 16:51:16 UTC |
| Received | 14 Apr 2026, 14:41:22 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 650215 |
| Run time | 2 hours 48 min 1 sec |
| CPU time | 2 hours 48 min 1 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 23,986.69 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 578.51 MB |
| Peak swap size | 9.64 GB |
| Peak disk usage | 2.96 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
03:20:06 (16396): wrapper (7.9.26016): starting
03:20:06 (16396): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A09_0.pdb
QB_A07_A09_0.xml
QB_A07_A09.inpcrd
QB_A07_A09_input.yaml
QB_A07_A09.pdb
QB_A07_A09.prmtop
QB_A07_A09_sys.xml
run.bat
run.sh
03:20:07 (16396): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:20:07 (16396): 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.
15:17:43 (15940): wrapper (7.9.26016): starting
15:17:43 (15940): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
16:41:06 (15940): C:/Windows/system32/cmd.exe exited; CPU time 5083.875000
16:41:06 (15940): 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: 76160296 bytes.
Dumping objects ->
{1873} normal block at 0x00000157F0114920, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1862} normal block at 0x00000157F0114A70, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1851} normal block at 0x00000157F0114B50, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1840} normal block at 0x00000157F0114D10, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1829} normal block at 0x00000157F0114CA0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1798} normal block at 0x00000157F01002A0, 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) : {1785} normal block at 0x00000157F0115A20, 8 bytes long.
Data: < ^ W > 00 00 5E F0 57 01 00 00
{309} normal block at 0x00000157F0115CA0, 8 bytes long.
Data: < g W > C0 67 11 F0 57 01 00 00
{300} normal block at 0x00000157F00FF860, 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 0x00000157F01158E0, 16 bytes long.
Data: < f W > C8 66 11 F0 57 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x00000157F0115890, 16 bytes long.
Data: < f W > A0 66 11 F0 57 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000157F0111090, 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 0x00000157F0115840, 16 bytes long.
Data: <xf W > 78 66 11 F0 57 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000157F0116060, 16 bytes long.
Data: <Pf W > 50 66 11 F0 57 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000157F0115C50, 16 bytes long.
Data: <(f W > 28 66 11 F0 57 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000157F01154D0, 16 bytes long.
Data: < f W > 00 66 11 F0 57 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000157F0114A00, 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 0x00000157F0115520, 16 bytes long.
Data: < W > 88 15 10 F0 57 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000157F0110C10, 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 0x00000157F0116010, 16 bytes long.
Data: <` W > 60 15 10 F0 57 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000157F01157F0, 16 bytes long.
Data: <8 W > 38 15 10 F0 57 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000157F0115CF0, 16 bytes long.
Data: < W > 10 15 10 F0 57 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000157F01160B0, 16 bytes long.
Data: < W > E8 14 10 F0 57 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000157F0115700, 16 bytes long.
Data: < W > C0 14 10 F0 57 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000157F01162E0, 16 bytes long.
Data: < W > 98 14 10 F0 57 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000157F0110910, 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 0x00000157F01156B0, 16 bytes long.
Data: <p W > 70 14 10 F0 57 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000157F0101470, 320 bytes long.
Data: < V W W > B0 56 11 F0 57 01 00 00 10 09 11 F0 57 01 00 00
{279} normal block at 0x00000157F01155C0, 16 bytes long.
Data: < e W > E0 65 11 F0 57 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000157F0115F70, 16 bytes long.
Data: < e W > B8 65 11 F0 57 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000157F0111270, 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 0x00000157F0115DE0, 16 bytes long.
Data: < e W > 90 65 11 F0 57 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000157F0111390, 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 0x00000157F01159D0, 16 bytes long.
Data: < d W > D8 64 11 F0 57 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000157F01157A0, 16 bytes long.
Data: < d W > B0 64 11 F0 57 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000157F0116150, 16 bytes long.
Data: < d W > 88 64 11 F0 57 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000157F0115FC0, 16 bytes long.
Data: <`d W > 60 64 11 F0 57 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000157F0115980, 16 bytes long.
Data: <8d W > 38 64 11 F0 57 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000157F0115750, 16 bytes long.
Data: < d W > 10 64 11 F0 57 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000157F0115F20, 16 bytes long.
Data: < M W > F0 4D 11 F0 57 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000157F0114DF0, 40 bytes long.
Data: < _ W W > 20 5F 11 F0 57 01 00 00 A0 02 10 F0 57 01 00 00
{265} normal block at 0x00000157F0115C00, 16 bytes long.
Data: < c W > F0 63 11 F0 57 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000157F01161F0, 16 bytes long.
Data: < c W > C8 63 11 F0 57 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000157F01111B0, 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 0x00000157F01161A0, 16 bytes long.
Data: < c W > A0 63 11 F0 57 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000157F01163A0, 992 bytes long.
Data: < a W W > A0 61 11 F0 57 01 00 00 B0 11 11 F0 57 01 00 00
{97} normal block at 0x00000157F0110F10, 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 0x00000157F010DDC0, 16 bytes long.
Data: < M W > 80 4D 11 F0 57 01 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x00000157F0114D80, 40 bytes long.
Data: < W W > C0 DD 10 F0 57 01 00 00 10 0F 11 F0 57 01 00 00
{74} normal block at 0x00000157F010CFB0, 16 bytes long.
Data: < Y > 80 EA 59 F8 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x00000157F010D820, 16 bytes long.
Data: <@ Y > 40 E9 59 F8 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x00000157F010DA00, 16 bytes long.
Data: < WV > F8 57 56 F8 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000157F010D7D0, 16 bytes long.
Data: < WV > D8 57 56 F8 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000157F010DD70, 16 bytes long.
Data: <P V > 50 04 56 F8 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000157F010D410, 16 bytes long.
Data: <0 V > 30 04 56 F8 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000157F010CF60, 16 bytes long.
Data: < V > E0 02 56 F8 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000157F010D2D0, 16 bytes long.
Data: < V > 10 04 56 F8 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000157F010DA50, 16 bytes long.
Data: <p V > 70 04 56 F8 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000157F010CF10, 16 bytes long.
Data: < T > 18 C0 54 F8 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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