Task 38613215
| Name | TYK2_A15_A01_r0_1-QUICO_ATM_OpenFF_TYK2-4-6-RND4938_0 |
| Workunit | 31565734 |
| Created | 16 Apr 2026, 17:14:39 UTC |
| Sent | 16 Apr 2026, 17:14:39 UTC |
| Report deadline | 21 Apr 2026, 17:14:39 UTC |
| Received | 17 Apr 2026, 18:24:27 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 650215 |
| Run time | 4 hours 3 min 2 sec |
| CPU time | 4 hours 3 min 2 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 | 702.29 MB |
| Peak swap size | 9.90 GB |
| Peak disk usage | 3.08 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
02:59:24 (27260): wrapper (7.9.26016): starting
02:59:24 (27260): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A01_0.pdb
QB_A15_A01_0.xml
QB_A15_A01.inpcrd
QB_A15_A01_input.yaml
QB_A15_A01.pdb
QB_A15_A01.prmtop
QB_A15_A01_sys.xml
run.bat
run.sh
02:59:25 (27260): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:59:25 (27260): 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.
17:23:53 (19048): wrapper (7.9.26016): starting
17:23:53 (19048): 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
20:24:08 (19048): C:/Windows/system32/cmd.exe exited; CPU time 11016.125000
20:24:08 (19048): 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: 166612966 bytes.
Dumping objects ->
{1873} normal block at 0x000002282A810740, 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 0x000002282A810660, 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 0x000002282A8105F0, 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 0x000002282A810350, 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 0x000002282A810890, 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 0x000002282A8008A0, 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 0x000002282A815610, 8 bytes long.
Data: < *( > 00 00 DE 2A 28 02 00 00
{309} normal block at 0x000002282A815980, 8 bytes long.
Data: <`h *( > 60 68 81 2A 28 02 00 00
{300} normal block at 0x000002282A802600, 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 0x000002282A815CF0, 16 bytes long.
Data: <hg *( > 68 67 81 2A 28 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000002282A816060, 16 bytes long.
Data: <@g *( > 40 67 81 2A 28 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000002282A811A30, 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 0x000002282A815CA0, 16 bytes long.
Data: < g *( > 18 67 81 2A 28 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002282A815D90, 16 bytes long.
Data: < f *( > F0 66 81 2A 28 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002282A8162E0, 16 bytes long.
Data: < f *( > C8 66 81 2A 28 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002282A816010, 16 bytes long.
Data: < f *( > A0 66 81 2A 28 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002282A8103C0, 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 0x000002282A815930, 16 bytes long.
Data: <( *( > 28 FF 7F 2A 28 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002282A8110D0, 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 0x000002282A815C50, 16 bytes long.
Data: < *( > 00 FF 7F 2A 28 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002282A8158E0, 16 bytes long.
Data: < *( > D8 FE 7F 2A 28 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002282A8163D0, 16 bytes long.
Data: < *( > B0 FE 7F 2A 28 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002282A815FC0, 16 bytes long.
Data: < *( > 88 FE 7F 2A 28 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002282A815750, 16 bytes long.
Data: <` *( > 60 FE 7F 2A 28 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002282A815570, 16 bytes long.
Data: <8 *( > 38 FE 7F 2A 28 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002282A811550, 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 0x000002282A815AC0, 16 bytes long.
Data: < *( > 10 FE 7F 2A 28 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002282A7FFE10, 320 bytes long.
Data: < Z *( P *( > C0 5A 81 2A 28 02 00 00 50 15 81 2A 28 02 00 00
{279} normal block at 0x000002282A816380, 16 bytes long.
Data: < f *( > 80 66 81 2A 28 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002282A8161A0, 16 bytes long.
Data: <Xf *( > 58 66 81 2A 28 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002282A810B90, 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 0x000002282A815BB0, 16 bytes long.
Data: <0f *( > 30 66 81 2A 28 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002282A811430, 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 0x000002282A815C00, 16 bytes long.
Data: <xe *( > 78 65 81 2A 28 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002282A815A70, 16 bytes long.
Data: <Pe *( > 50 65 81 2A 28 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002282A815B60, 16 bytes long.
Data: <(e *( > 28 65 81 2A 28 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002282A8157A0, 16 bytes long.
Data: < e *( > 00 65 81 2A 28 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002282A816290, 16 bytes long.
Data: < d *( > D8 64 81 2A 28 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002282A815D40, 16 bytes long.
Data: < d *( > B0 64 81 2A 28 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002282A816150, 16 bytes long.
Data: <p *( > 70 09 81 2A 28 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002282A810970, 40 bytes long.
Data: <Pa *( *( > 50 61 81 2A 28 02 00 00 A0 08 80 2A 28 02 00 00
{265} normal block at 0x000002282A815890, 16 bytes long.
Data: < d *( > 90 64 81 2A 28 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002282A815A20, 16 bytes long.
Data: <hd *( > 68 64 81 2A 28 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002282A810D70, 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 0x000002282A8157F0, 16 bytes long.
Data: <@d *( > 40 64 81 2A 28 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002282A816440, 992 bytes long.
Data: < W *( p *( > F0 57 81 2A 28 02 00 00 70 0D 81 2A 28 02 00 00
{97} normal block at 0x000002282A811970, 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 0x000002282A80DEB0, 16 bytes long.
Data: <0 *( > 30 04 81 2A 28 02 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x000002282A810430, 40 bytes long.
Data: < *( p *( > B0 DE 80 2A 28 02 00 00 70 19 81 2A 28 02 00 00
{74} normal block at 0x000002282A80D410, 16 bytes long.
Data: < S > 80 EA E4 53 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000002282A80D500, 16 bytes long.
Data: <@ S > 40 E9 E4 53 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000002282A80D5F0, 16 bytes long.
Data: < W S > F8 57 E1 53 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002282A80D8C0, 16 bytes long.
Data: < W S > D8 57 E1 53 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002282A80D140, 16 bytes long.
Data: <P S > 50 04 E1 53 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002282A80D4B0, 16 bytes long.
Data: <0 S > 30 04 E1 53 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002282A80DFF0, 16 bytes long.
Data: < S > E0 02 E1 53 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002282A80DC30, 16 bytes long.
Data: < S > 10 04 E1 53 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002282A80D3C0, 16 bytes long.
Data: <p S > 70 04 E1 53 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002282A80D230, 16 bytes long.
Data: < S > 18 C0 DF 53 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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