Task 38613721
| Name | TYK2_A08_A09_r0_5-QUICO_ATM_OpenFF_TYK2-5-6-RND6172_2 |
| Workunit | 31566073 |
| Created | 17 Apr 2026, 0:36:37 UTC |
| Sent | 17 Apr 2026, 0:36:48 UTC |
| Report deadline | 22 Apr 2026, 0:36:48 UTC |
| Received | 17 Apr 2026, 15:47:27 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 648094 |
| Run time | 7 hours 26 min 46 sec |
| CPU time | 7 hours 6 min 40 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 29,155.10 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 651.31 MB |
| Peak swap size | 12.92 GB |
| Peak disk usage | 3.07 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
03:02:54 (15876): wrapper (7.9.26016): starting
03:02:54 (15876): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A09_0.pdb
QB_A08_A09_0.xml
QB_A08_A09.inpcrd
QB_A08_A09_input.yaml
QB_A08_A09.pdb
QB_A08_A09.prmtop
QB_A08_A09_sys.xml
run.bat
run.sh
03:02:55 (15876): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:02:55 (15876): 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\1\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\1\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
10:28:57 (15876): C:/Windows/system32/cmd.exe exited; CPU time 25600.921875
10:28:57 (15876): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 321916695 bytes.
Dumping objects ->
{3835570} normal block at 0x000002A84BF556E0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835559} normal block at 0x000002A84BF550C0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835548} normal block at 0x000002A84BF55360, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835537} normal block at 0x000002A84BF55440, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835526} normal block at 0x000002A84BF55670, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835495} normal block at 0x000002A84DD47D20, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835484} normal block at 0x000002A84DDD2EC0, 235 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) : {3835481} normal block at 0x000002A84BF4D5B0, 8 bytes long.
Data: < GL¨ > 00 00 47 4C A8 02 00 00
{3834705} normal block at 0x000002A84BF53710, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833957} normal block at 0x000002A84BF4D380, 8 bytes long.
Data: <@*ÝM¨ > 40 2A DD 4D A8 02 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002A84BF41E50, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002A84BF3FC40, 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 0x000002A84BF53A20, 16 bytes long.
Data: <xOõK¨ > 78 4F F5 4B A8 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002A84BF54060, 16 bytes long.
Data: <POõK¨ > 50 4F F5 4B A8 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002A84BF50AA0, 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 0x000002A84BF54560, 16 bytes long.
Data: <(OõK¨ > 28 4F F5 4B A8 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002A84BF538E0, 16 bytes long.
Data: < OõK¨ > 00 4F F5 4B A8 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002A84BF53ED0, 16 bytes long.
Data: <ØNõK¨ > D8 4E F5 4B A8 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002A84BF53AC0, 16 bytes long.
Data: <°NõK¨ > B0 4E F5 4B A8 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002A84BF55750, 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 0x000002A84BF542E0, 16 bytes long.
Data: <hëóK¨ > 68 EB F3 4B A8 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002A84BF50C20, 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 0x000002A84BF544C0, 16 bytes long.
Data: <@ëóK¨ > 40 EB F3 4B A8 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002A84BF54790, 16 bytes long.
Data: < ëóK¨ > 18 EB F3 4B A8 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002A84BF53890, 16 bytes long.
Data: <ðêóK¨ > F0 EA F3 4B A8 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002A84BF53F70, 16 bytes long.
Data: <ÈêóK¨ > C8 EA F3 4B A8 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002A84BF54010, 16 bytes long.
Data: < êóK¨ > A0 EA F3 4B A8 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002A84BF54380, 16 bytes long.
Data: <xêóK¨ > 78 EA F3 4B A8 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002A84BF50800, 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 0x000002A84BF54100, 16 bytes long.
Data: <PêóK¨ > 50 EA F3 4B A8 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002A84BF3EA50, 320 bytes long.
Data: < AõK¨ õK¨ > 00 41 F5 4B A8 02 00 00 00 08 F5 4B A8 02 00 00
{274} normal block at 0x000002A84BF54240, 16 bytes long.
Data: < NõK¨ > 90 4E F5 4B A8 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002A84BF54650, 16 bytes long.
Data: <hNõK¨ > 68 4E F5 4B A8 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002A84BF50E60, 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 0x000002A84BF53C00, 16 bytes long.
Data: <@NõK¨ > 40 4E F5 4B A8 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002A84BF50620, 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 0x000002A84BF541F0, 16 bytes long.
Data: < MõK¨ > 88 4D F5 4B A8 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002A84BF54510, 16 bytes long.
Data: <`MõK¨ > 60 4D F5 4B A8 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002A84BF53BB0, 16 bytes long.
Data: <8MõK¨ > 38 4D F5 4B A8 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002A84BF53FC0, 16 bytes long.
Data: < MõK¨ > 10 4D F5 4B A8 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002A84BF547E0, 16 bytes long.
Data: <èLõK¨ > E8 4C F5 4B A8 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002A84BF539D0, 16 bytes long.
Data: <ÀLõK¨ > C0 4C F5 4B A8 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002A84BF543D0, 16 bytes long.
Data: <ÀÄóK¨ > C0 C4 F3 4B A8 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002A84BF3C4C0, 40 bytes long.
Data: <ÐCõK¨ }ÔM¨ > D0 43 F5 4B A8 02 00 00 20 7D D4 4D A8 02 00 00
{260} normal block at 0x000002A84BF546A0, 16 bytes long.
Data: < LõK¨ > A0 4C F5 4B A8 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002A84BF53E80, 16 bytes long.
Data: <xLõK¨ > 78 4C F5 4B A8 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002A84BF50500, 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 0x000002A84BF54600, 16 bytes long.
Data: <PLõK¨ > 50 4C F5 4B A8 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002A84BF54C50, 992 bytes long.
Data: < FõK¨ õK¨ > 00 46 F5 4B A8 02 00 00 00 05 F5 4B A8 02 00 00
{92} normal block at 0x000002A84BF50DA0, 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 0x000002A84BF4CE30, 16 bytes long.
Data: < »óK¨ > 80 BB F3 4B A8 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000002A84BF3BB80, 40 bytes long.
Data: <0ÎôK¨   õK¨ > 30 CE F4 4B A8 02 00 00 A0 0D F5 4B A8 02 00 00
{69} normal block at 0x000002A84BF4D060, 16 bytes long.
Data: < êJ¿ö > 80 EA 4A BF F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002A84BF4CDE0, 16 bytes long.
Data: <@éJ¿ö > 40 E9 4A BF F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002A84BF4DA60, 16 bytes long.
Data: <øWG¿ö > F8 57 47 BF F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002A84BF4D1A0, 16 bytes long.
Data: <ØWG¿ö > D8 57 47 BF F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002A84BF4CD90, 16 bytes long.
Data: <P G¿ö > 50 04 47 BF F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002A84BF4D920, 16 bytes long.
Data: <0 G¿ö > 30 04 47 BF F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002A84BF4D3D0, 16 bytes long.
Data: <à G¿ö > E0 02 47 BF F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002A84BF4D010, 16 bytes long.
Data: < G¿ö > 10 04 47 BF F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002A84BF4DBF0, 16 bytes long.
Data: <p G¿ö > 70 04 47 BF F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002A84BF4DA10, 16 bytes long.
Data: < ÀE¿ö > 18 C0 45 BF F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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