Task 38623743
| Name | TYK2_A10_A04_r0_5-QUICO_ATM_OpenFF_TYK2-2-6-RND5517_0 |
| Workunit | 31574307 |
| Created | 21 Apr 2026, 21:25:03 UTC |
| Sent | 21 Apr 2026, 21:25:10 UTC |
| Report deadline | 26 Apr 2026, 21:25:10 UTC |
| Received | 22 Apr 2026, 19:37:04 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 616003 |
| Run time | 4 hours 26 min 42 sec |
| CPU time | 4 hours 19 min 5 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 19,822.63 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 711.06 MB |
| Peak swap size | 5.39 GB |
| Peak disk usage | 3.76 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
23:29:00 (18780): wrapper (7.9.26016): starting
23:29:00 (18780): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A04_0.pdb
QB_A10_A04_0.xml
QB_A10_A04.inpcrd
QB_A10_A04_input.yaml
QB_A10_A04.pdb
QB_A10_A04.prmtop
QB_A10_A04_sys.xml
run.bat
run.sh
23:29:01 (18780): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:29:01 (18780): 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 'E:\Boinc\Data\slots\11\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 'E:\Boinc\Data\slots\11\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) : {3835460} normal block at 0x00000151DA8DDF10, 8 bytes long.
Data: < Q > 00 00 8B DA 51 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x00000151DC574930, 1080 bytes long.
Data: < R > 9C 52 00 00 CD CD CD CD E8 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000151DA8D1600, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
16:58:46 (24740): wrapper (7.9.26016): starting
16:58:46 (24740): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r‚pertoire ou un fichier E:\Boinc\Data\slots\11\tmp existe d‚j….
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
21:34:39 (24740): C:/Windows/system32/cmd.exe exited; CPU time 15545.515625
21:34:39 (24740): called boinc_finish(0)
0 bytes in 0 Free Blocks.
686 bytes in 8 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: 283788352 bytes.
Dumping objects ->
{1893} normal block at 0x0000029A08784A80, 48 bytes long.
Data: <PATH=E:\Boinc\Da> 50 41 54 48 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61
{1882} normal block at 0x0000029A0877F570, 32 bytes long.
Data: <HOME=E:\Boinc\Da> 48 4F 4D 45 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61
{1871} normal block at 0x0000029A0877FC30, 32 bytes long.
Data: <TMP=E:\Boinc\Dat> 54 4D 50 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61 74
{1860} normal block at 0x0000029A0877FB10, 32 bytes long.
Data: <TEMP=E:\Boinc\Da> 54 45 4D 50 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61
{1849} normal block at 0x0000029A0877FB70, 32 bytes long.
Data: <TMPDIR=E:\Boinc\> 54 4D 50 44 49 52 3D 45 3A 5C 42 6F 69 6E 63 5C
{1818} normal block at 0x0000029A087849A0, 48 bytes long.
Data: <PATH=E:\Boinc\Da> 50 41 54 48 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61
{1807} normal block at 0x0000029A0876F440, 255 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {1804} normal block at 0x0000029A08785DD0, 8 bytes long.
Data: < > 00 00 C1 08 9A 02 00 00
{1054} normal block at 0x0000029A0876F6C0, 255 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{307} normal block at 0x0000029A08785F10, 8 bytes long.
Data: < ix > 90 69 78 08 9A 02 00 00
{298} normal block at 0x0000029A08771C30, 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 0x0000029A08786050, 16 bytes long.
Data: < hx > 98 68 78 08 9A 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000029A08785A10, 16 bytes long.
Data: <phx > 70 68 78 08 9A 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000029A0877F510, 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 0x0000029A08785B50, 16 bytes long.
Data: <Hhx > 48 68 78 08 9A 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000029A087859C0, 16 bytes long.
Data: < hx > 20 68 78 08 9A 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000029A08786370, 16 bytes long.
Data: < gx > F8 67 78 08 9A 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000029A08785E20, 16 bytes long.
Data: < gx > D0 67 78 08 9A 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000029A08784850, 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 0x0000029A08785EC0, 16 bytes long.
Data: <HTx > 48 54 78 08 9A 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000029A087801D0, 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 0x0000029A08785790, 16 bytes long.
Data: < Tx > 20 54 78 08 9A 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000029A087860A0, 16 bytes long.
Data: < Sx > F8 53 78 08 9A 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000029A08785920, 16 bytes long.
Data: < Sx > D0 53 78 08 9A 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000029A08785880, 16 bytes long.
Data: < Sx > A8 53 78 08 9A 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000029A08785740, 16 bytes long.
Data: < Sx > 80 53 78 08 9A 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000029A08786410, 16 bytes long.
Data: <XSx > 58 53 78 08 9A 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000029A087800B0, 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 0x0000029A087856F0, 16 bytes long.
Data: <0Sx > 30 53 78 08 9A 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000029A08785330, 320 bytes long.
Data: < Vx x > F0 56 78 08 9A 02 00 00 B0 00 78 08 9A 02 00 00
{277} normal block at 0x0000029A08785830, 16 bytes long.
Data: < gx > B0 67 78 08 9A 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000029A087855B0, 16 bytes long.
Data: < gx > 88 67 78 08 9A 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000029A0877FE10, 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 0x0000029A08785BF0, 16 bytes long.
Data: <`gx > 60 67 78 08 9A 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000029A0877FFF0, 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 0x0000029A087857E0, 16 bytes long.
Data: < fx > A8 66 78 08 9A 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000029A08785E70, 16 bytes long.
Data: < fx > 80 66 78 08 9A 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000029A08785B00, 16 bytes long.
Data: <Xfx > 58 66 78 08 9A 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000029A08785AB0, 16 bytes long.
Data: <0fx > 30 66 78 08 9A 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000029A087862D0, 16 bytes long.
Data: < fx > 08 66 78 08 9A 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000029A08785D80, 16 bytes long.
Data: < ex > E0 65 78 08 9A 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000029A08785650, 16 bytes long.
Data: < Gx > E0 47 78 08 9A 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000029A087847E0, 40 bytes long.
Data: <PVx Ix > 50 56 78 08 9A 02 00 00 A0 49 78 08 9A 02 00 00
{263} normal block at 0x0000029A08786000, 16 bytes long.
Data: < ex > C0 65 78 08 9A 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000029A087861E0, 16 bytes long.
Data: < ex > 98 65 78 08 9A 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000029A0877F390, 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 0x0000029A087858D0, 16 bytes long.
Data: <pex > 70 65 78 08 9A 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000029A08786570, 992 bytes long.
Data: < Xx w > D0 58 78 08 9A 02 00 00 90 F3 77 08 9A 02 00 00
{95} normal block at 0x0000029A0877F690, 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 0x0000029A0877DD20, 16 bytes long.
Data: < v > 80 E8 76 08 9A 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x0000029A0876E880, 40 bytes long.
Data: < w w > 20 DD 77 08 9A 02 00 00 90 F6 77 08 9A 02 00 00
{72} normal block at 0x0000029A0877DB40, 16 bytes long.
Data: < $ > 80 EA 24 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000029A0877DBE0, 16 bytes long.
Data: <@ $ > 40 E9 24 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000029A0877D320, 16 bytes long.
Data: < W! > F8 57 21 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000029A0877D0F0, 16 bytes long.
Data: < W! > D8 57 21 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000029A0877D780, 16 bytes long.
Data: <P ! > 50 04 21 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000029A0877DAA0, 16 bytes long.
Data: <0 ! > 30 04 21 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000029A0877D4B0, 16 bytes long.
Data: < ! > E0 02 21 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000029A0877D730, 16 bytes long.
Data: < ! > 10 04 21 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000029A0877D1E0, 16 bytes long.
Data: <p ! > 70 04 21 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000029A0877D2D0, 16 bytes long.
Data: < > 18 C0 1F 8F F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra