Task 38613701

Name TYK2_A08_A03_r0_3-QUICO_ATM_OpenFF_TYK2-4-6-RND9371_1
Workunit 31566089
Created 17 Apr 2026, 0:17:20 UTC
Sent 17 Apr 2026, 0:17:22 UTC
Report deadline 22 Apr 2026, 0:17:22 UTC
Received 17 Apr 2026, 14:32:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 539913
Run time 14 hours 14 min 3 sec
CPU time 14 hours 5 min 55 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,347.09 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 695.71 MB
Peak swap size 9.80 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
20:18:37 (9632): wrapper (7.9.26016): starting
20:18:37 (9632): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A03_0.pdb
QB_A08_A03_0.xml
QB_A08_A03.inpcrd
QB_A08_A03_input.yaml
QB_A08_A03.pdb
QB_A08_A03.prmtop
QB_A08_A03_sys.xml
run.bat
run.sh
20:18:39 (9632): Library/usr/bin/tar.exe exited; CPU time 0.015625
20:18:39 (9632): 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\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 'C:\ProgramData\BOINC\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
10:31:40 (9632): C:/Windows/system32/cmd.exe exited; CPU time 50755.500000
10:31:40 (9632): called boinc_finish(0)
0 bytes in 0 Free Blocks.
534 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: 692458023 bytes.
Dumping objects ->
{3835573} normal block at 0x0000017EF5EF55D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835562} normal block at 0x0000017EF5EF5100, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835551} normal block at 0x0000017EF5EF5720, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835540} normal block at 0x0000017EF5EF5480, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835529} normal block at 0x0000017EF5EF5800, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835498} normal block at 0x0000017EF7C4B3B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835487} normal block at 0x0000017EF5F4DC70, 139 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) : {3835484} normal block at 0x0000017EF5EEE110, 8 bytes long.
 Data: <  &#234;&#245;~   > 00 00 EA F5 7E 01 00 00 
{3834703} normal block at 0x0000017EF5F4E7D0, 139 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833971} normal block at 0x0000017EF5EEE2F0, 8 bytes long.
 Data: <pH&#205;&#247;~   > 70 48 CD F7 7E 01 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x0000017EF5EE12D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000017EF5EE2970, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x0000017EF5EF68A0, 16 bytes long.
 Data: <&#248;o&#239;&#245;~           > F8 6F EF F5 7E 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000017EF5EF6710, 16 bytes long.
 Data: <&#208;o&#239;&#245;~           > D0 6F EF F5 7E 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000017EF5EEF9D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x0000017EF5EF6850, 16 bytes long.
 Data: <&#168;o&#239;&#245;~           > A8 6F EF F5 7E 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000017EF5EF5D10, 16 bytes long.
 Data: < o&#239;&#245;~           > 80 6F EF F5 7E 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000017EF5EF5EA0, 16 bytes long.
 Data: <Xo&#239;&#245;~           > 58 6F EF F5 7E 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000017EF5EF5E00, 16 bytes long.
 Data: <0o&#239;&#245;~           > 30 6F EF F5 7E 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000017EF5EF54F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x0000017EF5EF5E50, 16 bytes long.
 Data: <8&#245;&#237;&#245;~           > 38 F5 ED F5 7E 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000017EF5EEFEB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x0000017EF5EF66C0, 16 bytes long.
 Data: < &#245;&#237;&#245;~           > 10 F5 ED F5 7E 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000017EF5EF6800, 16 bytes long.
 Data: <&#232;&#244;&#237;&#245;~           > E8 F4 ED F5 7E 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000017EF5EF6990, 16 bytes long.
 Data: <&#192;&#244;&#237;&#245;~           > C0 F4 ED F5 7E 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000017EF5EF67B0, 16 bytes long.
 Data: < &#244;&#237;&#245;~           > 98 F4 ED F5 7E 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000017EF5EF6B20, 16 bytes long.
 Data: <p&#244;&#237;&#245;~           > 70 F4 ED F5 7E 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000017EF5EF5EF0, 16 bytes long.
 Data: <H&#244;&#237;&#245;~           > 48 F4 ED F5 7E 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000017EF5EF0270, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x0000017EF5EF6A80, 16 bytes long.
 Data: < &#244;&#237;&#245;~           > 20 F4 ED F5 7E 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000017EF5EDF420, 320 bytes long.
 Data: < j&#239;&#245;~   p &#239;&#245;~   > 80 6A EF F5 7E 01 00 00 70 02 EF F5 7E 01 00 00 
{281} normal block at 0x0000017EF5EF6670, 16 bytes long.
 Data: < o&#239;&#245;~           > 10 6F EF F5 7E 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000017EF5EF6620, 16 bytes long.
 Data: <&#232;n&#239;&#245;~           > E8 6E EF F5 7E 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000017EF5EF01B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x0000017EF5EF65D0, 16 bytes long.
 Data: <&#192;n&#239;&#245;~           > C0 6E EF F5 7E 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000017EF5EEF910, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x0000017EF5EF6580, 16 bytes long.
 Data: < n&#239;&#245;~           > 08 6E EF F5 7E 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000017EF5EF6300, 16 bytes long.
 Data: <&#224;m&#239;&#245;~           > E0 6D EF F5 7E 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000017EF5EF62B0, 16 bytes long.
 Data: <&#184;m&#239;&#245;~           > B8 6D EF F5 7E 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000017EF5EF6A30, 16 bytes long.
 Data: < m&#239;&#245;~           > 90 6D EF F5 7E 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000017EF5EF6B70, 16 bytes long.
 Data: <hm&#239;&#245;~           > 68 6D EF F5 7E 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000017EF5EF6940, 16 bytes long.
 Data: <@m&#239;&#245;~           > 40 6D EF F5 7E 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000017EF5EF6530, 16 bytes long.
 Data: <pQ&#239;&#245;~           > 70 51 EF F5 7E 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000017EF5EF5170, 40 bytes long.
 Data: <0e&#239;&#245;~   &#176;&#179;&#196;&#247;~   > 30 65 EF F5 7E 01 00 00 B0 B3 C4 F7 7E 01 00 00 
{267} normal block at 0x0000017EF5EF61C0, 16 bytes long.
 Data: < m&#239;&#245;~           > 20 6D EF F5 7E 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000017EF5EF6170, 16 bytes long.
 Data: <&#248;l&#239;&#245;~           > F8 6C EF F5 7E 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000017EF5EEF7F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x0000017EF5EF6440, 16 bytes long.
 Data: <&#208;l&#239;&#245;~           > D0 6C EF F5 7E 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000017EF5EF6CD0, 992 bytes long.
 Data: <@d&#239;&#245;~   &#240;&#247;&#238;&#245;~   > 40 64 EF F5 7E 01 00 00 F0 F7 EE F5 7E 01 00 00 
{99} normal block at 0x0000017EF5EEFF70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x0000017EF5EEDA30, 16 bytes long.
 Data: <`&#231;&#237;&#245;~           > 60 E7 ED F5 7E 01 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x0000017EF5EDE760, 40 bytes long.
 Data: <0&#218;&#238;&#245;~   p&#255;&#238;&#245;~   > 30 DA EE F5 7E 01 00 00 70 FF EE F5 7E 01 00 00 
{76} normal block at 0x0000017EF5EEDD50, 16 bytes long.
 Data: < &#234;&#228;&#231;&#247;           > 80 EA E4 E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000017EF5EED4E0, 16 bytes long.
 Data: <@&#233;&#228;&#231;&#247;           > 40 E9 E4 E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000017EF5EED8A0, 16 bytes long.
 Data: <&#248;W&#225;&#231;&#247;           > F8 57 E1 E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000017EF5EED850, 16 bytes long.
 Data: <&#216;W&#225;&#231;&#247;           > D8 57 E1 E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000017EF5EED800, 16 bytes long.
 Data: <P &#225;&#231;&#247;           > 50 04 E1 E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000017EF5EEE070, 16 bytes long.
 Data: <0 &#225;&#231;&#247;           > 30 04 E1 E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000017EF5EEDCB0, 16 bytes long.
 Data: <&#224; &#225;&#231;&#247;           > E0 02 E1 E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000017EF5EED940, 16 bytes long.
 Data: <  &#225;&#231;&#247;           > 10 04 E1 E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000017EF5EED8F0, 16 bytes long.
 Data: <p &#225;&#231;&#247;           > 70 04 E1 E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000017EF5EED620, 16 bytes long.
 Data: < &#192;&#223;&#231;&#247;           > 18 C0 DF E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra