Task 38613349

Name TYK2_A16_A04_r0_2-QUICO_ATM_OpenFF_TYK2-3-6-RND7692_1
Workunit 31564977
Created 16 Apr 2026, 18:55:48 UTC
Sent 16 Apr 2026, 18:55:55 UTC
Report deadline 21 Apr 2026, 18:55:55 UTC
Received 17 Apr 2026, 23:06:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 591711
Run time 7 hours 57 min 7 sec
CPU time 7 hours 57 min 7 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,131.66 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 717.02 MB
Peak swap size 18.99 GB
Peak disk usage 4.07 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
17:25:35 (30224): wrapper (7.9.26016): starting
17:25:35 (30224): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A04_0.pdb
QB_A16_A04_0.xml
QB_A16_A04.inpcrd
QB_A16_A04_input.yaml
QB_A16_A04.pdb
QB_A16_A04.prmtop
QB_A16_A04_sys.xml
run.bat
run.sh
17:25:37 (30224): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:25:37 (30224): 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:\Boinc\005\slots\3\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:\Boinc\005\slots\3\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
01:05:13 (30224): C:/Windows/system32/cmd.exe exited; CPU time 28627.250000
01:05:13 (30224): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 838264377 bytes.
Dumping objects ->
{3835280} normal block at 0x00000235166A8220, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835269} normal block at 0x00000235184E3920, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835258} normal block at 0x00000235184E4640, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835247} normal block at 0x00000235184E3560, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835236} normal block at 0x00000235184E35C0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835205} normal block at 0x00000235166A86F0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835194} normal block at 0x00000235166CEF50, 140 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) : {3835191} normal block at 0x0000023516679930, 8 bytes long.
 Data: <    5   > 00 00 19 18 35 02 00 00 
{3834554} normal block at 0x00000235166CE800, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x0000023516679C50, 8 bytes long.
 Data: <@9O 5   > 40 39 4F 18 35 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000023516683BE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002351666A9C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x0000023516685530, 16 bytes long.
 Data: < _h 5           > 08 5F 68 16 35 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023516685490, 16 bytes long.
 Data: <&#224;^h 5           > E0 5E 68 16 35 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002351667FF00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x0000023516684CC0, 16 bytes long.
 Data: <&#184;^h 5           > B8 5E 68 16 35 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023516684D10, 16 bytes long.
 Data: < ^h 5           > 90 5E 68 16 35 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023516685030, 16 bytes long.
 Data: <h^h 5           > 68 5E 68 16 35 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023516684F90, 16 bytes long.
 Data: <@^h 5           > 40 5E 68 16 35 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002351667E3E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x0000023516685440, 16 bytes long.
 Data: < &#232;f 5           > 88 E8 66 16 35 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002351667FBA0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x0000023516685120, 16 bytes long.
 Data: <`&#232;f 5           > 60 E8 66 16 35 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023516684F40, 16 bytes long.
 Data: <8&#232;f 5           > 38 E8 66 16 35 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023516684EF0, 16 bytes long.
 Data: < &#232;f 5           > 10 E8 66 16 35 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023516685B70, 16 bytes long.
 Data: <&#232;&#231;f 5           > E8 E7 66 16 35 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000235166854E0, 16 bytes long.
 Data: <&#192;&#231;f 5           > C0 E7 66 16 35 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023516685B20, 16 bytes long.
 Data: < &#231;f 5           > 98 E7 66 16 35 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002351667F900, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x00000235166853F0, 16 bytes long.
 Data: <p&#231;f 5           > 70 E7 66 16 35 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002351666E770, 320 bytes long.
 Data: <&#240;Sh 5    &#249;g 5   > F0 53 68 16 35 02 00 00 00 F9 67 16 35 02 00 00 
{270} normal block at 0x00000235166858A0, 16 bytes long.
 Data: < ^h 5           > 20 5E 68 16 35 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023516685850, 16 bytes long.
 Data: <&#248;]h 5           > F8 5D 68 16 35 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002351667F480, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x0000023516684FE0, 16 bytes long.
 Data: <&#208;]h 5           > D0 5D 68 16 35 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002351667FEA0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x0000023516685AD0, 16 bytes long.
 Data: < ]h 5           > 18 5D 68 16 35 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023516684D60, 16 bytes long.
 Data: <&#240;\h 5           > F0 5C 68 16 35 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000235166850D0, 16 bytes long.
 Data: <&#200;\h 5           > C8 5C 68 16 35 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023516685350, 16 bytes long.
 Data: <&#160;\h 5           > A0 5C 68 16 35 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023516685710, 16 bytes long.
 Data: <x\h 5           > 78 5C 68 16 35 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000235166852B0, 16 bytes long.
 Data: <P\h 5           > 50 5C 68 16 35 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000023516684EA0, 16 bytes long.
 Data: < &#223;g 5           > 80 DF 67 16 35 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002351667DF80, 40 bytes long.
 Data: <&#160;Nh 5   &#240;&#134;j 5   > A0 4E 68 16 35 02 00 00 F0 86 6A 16 35 02 00 00 
{256} normal block at 0x0000023516684C20, 16 bytes long.
 Data: <0\h 5           > 30 5C 68 16 35 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000023516684C70, 16 bytes long.
 Data: < \h 5           > 08 5C 68 16 35 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002351667F840, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x0000023516685210, 16 bytes long.
 Data: <&#224;[h 5           > E0 5B 68 16 35 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000023516685BE0, 992 bytes long.
 Data: < Rh 5   @&#248;g 5   > 10 52 68 16 35 02 00 00 40 F8 67 16 35 02 00 00 
{88} normal block at 0x000002351667FC00, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x0000023516679D40, 16 bytes long.
 Data: <P&#228;g 5           > 50 E4 67 16 35 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000002351667E450, 40 bytes long.
 Data: <@ g 5    &#252;g 5   > 40 9D 67 16 35 02 00 00 00 FC 67 16 35 02 00 00 
{65} normal block at 0x0000023516679840, 16 bytes long.
 Data: < &#234;&#253;s&#246;           > 80 EA FD 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023516679700, 16 bytes long.
 Data: <@&#233;&#253;s&#246;           > 40 E9 FD 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000235166796B0, 16 bytes long.
 Data: <&#248;W&#250;s&#246;           > F8 57 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023516679A20, 16 bytes long.
 Data: <&#216;W&#250;s&#246;           > D8 57 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023516679890, 16 bytes long.
 Data: <P &#250;s&#246;           > 50 04 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023516679390, 16 bytes long.
 Data: <0 &#250;s&#246;           > 30 04 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000235166797A0, 16 bytes long.
 Data: <&#224; &#250;s&#246;           > E0 02 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000023516679E80, 16 bytes long.
 Data: <  &#250;s&#246;           > 10 04 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000235166797F0, 16 bytes long.
 Data: <p &#250;s&#246;           > 70 04 FA 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000023516679C00, 16 bytes long.
 Data: < &#192;&#248;s&#246;           > 18 C0 F8 73 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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