Task 38612407

Name TYK2_A15_A01_r0_5-QUICO_ATM_OpenFF_TYK2-4-6-RND2816_0
Workunit 31565022
Created 16 Apr 2026, 6:55:36 UTC
Sent 16 Apr 2026, 6:55:42 UTC
Report deadline 21 Apr 2026, 6:55:42 UTC
Received 17 Apr 2026, 2:32:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 605006
Run time 5 hours 5 min 13 sec
CPU time 4 hours 27 min 37 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 84,050.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 706.17 MB
Peak swap size 13.17 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
23:27:27 (24968): wrapper (7.9.26016): starting
23:27:27 (24968): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A01_0.pdb
QB_A15_A01_0.xml
QB_A15_A01.inpcrd
QB_A15_A01_input.yaml
QB_A15_A01.pdb
QB_A15_A01.prmtop
QB_A15_A01_sys.xml
run.bat
run.sh
23:27:28 (24968): Library/usr/bin/tar.exe exited; CPU time 0.015625
23:27:28 (24968): 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
04:31:56 (24968): C:/Windows/system32/cmd.exe exited; CPU time 16057.234375
04:31:56 (24968): 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: 553934563 bytes.
Dumping objects ->
{3835246} normal block at 0x0000023CD1996FD0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835235} normal block at 0x0000023CD3815B10, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835224} normal block at 0x0000023CD38158D0, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835213} normal block at 0x0000023CD3815D50, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835202} normal block at 0x0000023CD38147F0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835171} normal block at 0x0000023CD1996A90, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835160} normal block at 0x0000023CD19DF7F0, 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) : {3835157} normal block at 0x0000023CD198E040, 8 bytes long.
 Data: <  &#231;&#209;<   > 00 00 E7 D1 3C 02 00 00 
{3834543} normal block at 0x0000023CD19DEFD0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833941} normal block at 0x0000023CD198E180, 8 bytes long.
 Data: <&#176;I &#209;<   > B0 49 99 D1 3C 02 00 00 
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x0000023CD1981180, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023CD1982810, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{286} normal block at 0x0000023CD1995520, 16 bytes long.
 Data: <hh &#209;<           > 68 68 99 D1 3C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023CD1995F20, 16 bytes long.
 Data: <@h &#209;<           > 40 68 99 D1 3C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023CD1991420, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{283} normal block at 0x0000023CD1995890, 16 bytes long.
 Data: < h &#209;<           > 18 68 99 D1 3C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023CD1995D90, 16 bytes long.
 Data: <&#240;g &#209;<           > F0 67 99 D1 3C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023CD1996060, 16 bytes long.
 Data: <&#200;g &#209;<           > C8 67 99 D1 3C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023CD19959D0, 16 bytes long.
 Data: <&#160;g &#209;<           > A0 67 99 D1 3C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023CD1996E80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{278} normal block at 0x0000023CD1995750, 16 bytes long.
 Data: <8Q &#209;<           > 38 51 99 D1 3C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023CD1991240, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{276} normal block at 0x0000023CD1996010, 16 bytes long.
 Data: < Q &#209;<           > 10 51 99 D1 3C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023CD19956B0, 16 bytes long.
 Data: <&#232;P &#209;<           > E8 50 99 D1 3C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023CD1995570, 16 bytes long.
 Data: <&#192;P &#209;<           > C0 50 99 D1 3C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023CD1995D40, 16 bytes long.
 Data: < P &#209;<           > 98 50 99 D1 3C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023CD1995480, 16 bytes long.
 Data: <pP &#209;<           > 70 50 99 D1 3C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023CD19954D0, 16 bytes long.
 Data: <HP &#209;<           > 48 50 99 D1 3C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023CD19910C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{268} normal block at 0x0000023CD1995840, 16 bytes long.
 Data: < P &#209;<           > 20 50 99 D1 3C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023CD1995020, 320 bytes long.
 Data: <@X &#209;<   &#192;  &#209;<   > 40 58 99 D1 3C 02 00 00 C0 10 99 D1 3C 02 00 00 
{266} normal block at 0x0000023CD1995A20, 16 bytes long.
 Data: < g &#209;<           > 80 67 99 D1 3C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023CD19961F0, 16 bytes long.
 Data: <Xg &#209;<           > 58 67 99 D1 3C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023CD19917E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{263} normal block at 0x0000023CD1995B60, 16 bytes long.
 Data: <0g &#209;<           > 30 67 99 D1 3C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023CD1990E80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{261} normal block at 0x0000023CD1995CF0, 16 bytes long.
 Data: <xf &#209;<           > 78 66 99 D1 3C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023CD19955C0, 16 bytes long.
 Data: <Pf &#209;<           > 50 66 99 D1 3C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023CD1995C50, 16 bytes long.
 Data: <(f &#209;<           > 28 66 99 D1 3C 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000023CD1995610, 16 bytes long.
 Data: < f &#209;<           > 00 66 99 D1 3C 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000023CD1995660, 16 bytes long.
 Data: <&#216;e &#209;<           > D8 65 99 D1 3C 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000023CD1995ED0, 16 bytes long.
 Data: <&#176;e &#209;<           > B0 65 99 D1 3C 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000023CD1995FC0, 16 bytes long.
 Data: <&#240;&#223;&#151;&#209;<           > F0 DF 97 D1 3C 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000023CD197DFF0, 40 bytes long.
 Data: <&#192;_ &#209;<    j &#209;<   > C0 5F 99 D1 3C 02 00 00 90 6A 99 D1 3C 02 00 00 
{252} normal block at 0x0000023CD1995C00, 16 bytes long.
 Data: < e &#209;<           > 90 65 99 D1 3C 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000023CD1995AC0, 16 bytes long.
 Data: <he &#209;<           > 68 65 99 D1 3C 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000023CD1991480, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{249} normal block at 0x0000023CD1995430, 16 bytes long.
 Data: <@e &#209;<           > 40 65 99 D1 3C 02 00 00 00 00 00 00 00 00 00 00 
{248} normal block at 0x0000023CD1996540, 992 bytes long.
 Data: <0T &#209;<      &#209;<   > 30 54 99 D1 3C 02 00 00 80 14 99 D1 3C 02 00 00 
{84} normal block at 0x0000023CD1990D60, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{83} normal block at 0x0000023CD198DFA0, 16 bytes long.
 Data: <&#176;&#240;&#151;&#209;<           > B0 F0 97 D1 3C 02 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x0000023CD197F0B0, 40 bytes long.
 Data: <&#160;&#223; &#209;<   `  &#209;<   > A0 DF 98 D1 3C 02 00 00 60 0D 99 D1 3C 02 00 00 
{61} normal block at 0x0000023CD198E130, 16 bytes long.
 Data: < &#234; R&#247;           > 80 EA 03 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023CD198E0E0, 16 bytes long.
 Data: <@&#233; R&#247;           > 40 E9 03 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000023CD198E3B0, 16 bytes long.
 Data: <&#248;W R&#247;           > F8 57 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000023CD198DC80, 16 bytes long.
 Data: <&#216;W R&#247;           > D8 57 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000023CD198DF00, 16 bytes long.
 Data: <P  R&#247;           > 50 04 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000023CD198DAF0, 16 bytes long.
 Data: <0  R&#247;           > 30 04 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000023CD198DD20, 16 bytes long.
 Data: <&#224;  R&#247;           > E0 02 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000023CD198D690, 16 bytes long.
 Data: <   R&#247;           > 10 04 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x0000023CD198DFF0, 16 bytes long.
 Data: <p  R&#247;           > 70 04 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x0000023CD198DEB0, 16 bytes long.
 Data: < &#192;&#254;Q&#247;           > 18 C0 FE 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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