Task 38623547
| Name | TYK2_A10_A04_r0_5-QUICO_ATM_OpenFF_TYK2-1-6-RND5517_0 |
| Workunit | 31574140 |
| Created | 21 Apr 2026, 15:53:19 UTC |
| Sent | 21 Apr 2026, 15:53:23 UTC |
| Report deadline | 26 Apr 2026, 15:53:23 UTC |
| Received | 21 Apr 2026, 21:24:55 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 616003 |
| Run time | 4 hours 24 min 48 sec |
| CPU time | 4 hours 24 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 | 736.36 MB |
| Peak swap size | 5.40 GB |
| Peak disk usage | 3.06 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:37:44 (21856): wrapper (7.9.26016): starting
18:37:44 (21856): 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
18:37:45 (21856): Library/usr/bin/tar.exe exited; CPU time 0.015625
18:37:45 (21856): 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.
tar: run.log: file changed as we read it
23:22:43 (21856): C:/Windows/system32/cmd.exe exited; CPU time 15845.796875
23:22:43 (21856): 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: 286270417 bytes.
Dumping objects ->
{3835549} normal block at 0x000001FD98A94F20, 48 bytes long.
Data: <PATH=E:\Boinc\Da> 50 41 54 48 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61
{3835538} normal block at 0x000001FD9A7F1EF0, 32 bytes long.
Data: <HOME=E:\Boinc\Da> 48 4F 4D 45 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61
{3835527} normal block at 0x000001FD9A7F1E90, 32 bytes long.
Data: <TMP=E:\Boinc\Dat> 54 4D 50 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61 74
{3835516} normal block at 0x000001FD9A7F1D70, 32 bytes long.
Data: <TEMP=E:\Boinc\Da> 54 45 4D 50 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61
{3835505} normal block at 0x000001FD9A7F2D30, 32 bytes long.
Data: <TMPDIR=E:\Boinc\> 54 4D 50 44 49 52 3D 45 3A 5C 42 6F 69 6E 63 5C
{3835474} normal block at 0x000001FD98A94E40, 48 bytes long.
Data: <PATH=E:\Boinc\Da> 50 41 54 48 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61
{3835463} normal block at 0x000001FD98A81240, 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) : {3835460} normal block at 0x000001FD98A8D6A0, 8 bytes long.
Data: < ¥ ý > 00 00 A5 98 FD 01 00 00
{3834710} normal block at 0x000001FD98A814C0, 255 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833963} normal block at 0x000001FD98A8DE70, 8 bytes long.
Data: <0I šý > 30 49 80 9A FD 01 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001FD98A80E80, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001FD98A822D0, 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 0x000001FD98A96A10, 16 bytes long.
Data: <Xo© ý > 58 6F A9 98 FD 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001FD98A96790, 16 bytes long.
Data: <0o© ý > 30 6F A9 98 FD 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001FD98A905C0, 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 0x000001FD98A96970, 16 bytes long.
Data: < o© ý > 08 6F A9 98 FD 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001FD98A95AC0, 16 bytes long.
Data: <àn© ý > E0 6E A9 98 FD 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001FD98A96420, 16 bytes long.
Data: <¸n© ý > B8 6E A9 98 FD 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001FD98A95B60, 16 bytes long.
Data: < n© ý > 90 6E A9 98 FD 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001FD98A94EB0, 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 0x000001FD98A96240, 16 bytes long.
Data: <èõ§ ý > E8 F5 A7 98 FD 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001FD98A8FC00, 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 0x000001FD98A963D0, 16 bytes long.
Data: <Àõ§ ý > C0 F5 A7 98 FD 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001FD98A966F0, 16 bytes long.
Data: < õ§ ý > 98 F5 A7 98 FD 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001FD98A960B0, 16 bytes long.
Data: <põ§ ý > 70 F5 A7 98 FD 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001FD98A96290, 16 bytes long.
Data: <Hõ§ ý > 48 F5 A7 98 FD 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001FD98A96740, 16 bytes long.
Data: < õ§ ý > 20 F5 A7 98 FD 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001FD98A96010, 16 bytes long.
Data: <øô§ ý > F8 F4 A7 98 FD 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001FD98A8FA80, 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 0x000001FD98A96880, 16 bytes long.
Data: <Ðô§ ý > D0 F4 A7 98 FD 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001FD98A7F4D0, 320 bytes long.
Data: < h© ý ú¨ ý > 80 68 A9 98 FD 01 00 00 80 FA A8 98 FD 01 00 00
{277} normal block at 0x000001FD98A96600, 16 bytes long.
Data: <pn© ý > 70 6E A9 98 FD 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001FD98A96380, 16 bytes long.
Data: <Hn© ý > 48 6E A9 98 FD 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001FD98A90080, 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 0x000001FD98A96920, 16 bytes long.
Data: < n© ý > 20 6E A9 98 FD 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001FD98A8FEA0, 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 0x000001FD98A95FC0, 16 bytes long.
Data: <hm© ý > 68 6D A9 98 FD 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001FD98A969C0, 16 bytes long.
Data: <@m© ý > 40 6D A9 98 FD 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001FD98A95CF0, 16 bytes long.
Data: < m© ý > 18 6D A9 98 FD 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001FD98A96830, 16 bytes long.
Data: <ðl© ý > F0 6C A9 98 FD 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001FD98A95F20, 16 bytes long.
Data: <Èl© ý > C8 6C A9 98 FD 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001FD98A965B0, 16 bytes long.
Data: < l© ý > A0 6C A9 98 FD 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001FD98A95C50, 16 bytes long.
Data: < S© ý > 10 53 A9 98 FD 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001FD98A95310, 40 bytes long.
Data: <P\© ý @N© ý > 50 5C A9 98 FD 01 00 00 40 4E A9 98 FD 01 00 00
{263} normal block at 0x000001FD98A96470, 16 bytes long.
Data: < l© ý > 80 6C A9 98 FD 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001FD98A96330, 16 bytes long.
Data: <Xl© ý > 58 6C A9 98 FD 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001FD98A8FFC0, 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 0x000001FD98A968D0, 16 bytes long.
Data: <0l© ý > 30 6C A9 98 FD 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001FD98A96C30, 992 bytes long.
Data: <Ðh© ý Àÿ¨ ý > D0 68 A9 98 FD 01 00 00 C0 FF A8 98 FD 01 00 00
{95} normal block at 0x000001FD98A90020, 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 0x000001FD98A8E410, 16 bytes long.
Data: <ðÕ§ ý > F0 D5 A7 98 FD 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001FD98A7D5F0, 40 bytes long.
Data: < ä¨ ý © ý > 10 E4 A8 98 FD 01 00 00 20 00 A9 98 FD 01 00 00
{72} normal block at 0x000001FD98A8DCE0, 16 bytes long.
Data: < ê$ ÷ > 80 EA 24 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001FD98A8D7E0, 16 bytes long.
Data: <@é$ ÷ > 40 E9 24 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001FD98A8D600, 16 bytes long.
Data: <øW! ÷ > F8 57 21 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001FD98A8DBF0, 16 bytes long.
Data: <ØW! ÷ > D8 57 21 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001FD98A8E050, 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 0x000001FD98A8E370, 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 0x000001FD98A8E140, 16 bytes long.
Data: <à ! ÷ > E0 02 21 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001FD98A8DD80, 16 bytes long.
Data: < ! ÷ > 10 04 21 8F F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001FD98A8D6F0, 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 0x000001FD98A8D880, 16 bytes long.
Data: < À ÷ > 18 C0 1F 8F F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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