Task 38614478

Name TYK2_A10_A04_r0_4-QUICO_ATM_OpenFF_TYK2-1-6-RND0689_1
Workunit 31562859
Created 17 Apr 2026, 13:38:12 UTC
Sent 17 Apr 2026, 13:56:51 UTC
Report deadline 22 Apr 2026, 13:56:51 UTC
Received 20 Apr 2026, 16:40:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 562435
Run time 21 hours 30 min 38 sec
CPU time 19 hours 28 min 32 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,156.69 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 622.99 MB
Peak swap size 2.17 GB
Peak disk usage 3.11 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
13:11:32 (7372): wrapper (7.9.26016): starting
13:11:33 (7372): 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
13:11:37 (7372): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:11:37 (7372): 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\5\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\5\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
10:39:37 (7372): C:/Windows/system32/cmd.exe exited; CPU time 70112.796875
10:39:37 (7372): 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: 803497123 bytes.
Dumping objects ->
{3835330} normal block at 0x000002B2E6E15FD0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835319} normal block at 0x000002B2E6E15550, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835308} normal block at 0x000002B2E6E15470, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835297} normal block at 0x000002B2E6E15390, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835286} normal block at 0x000002B2E6E154E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835255} normal block at 0x000002B2E892D390, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835244} normal block at 0x000002B2E6DF2200, 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) : {3835240} normal block at 0x000002B2E6DE6170, 8 bytes long.
 Data: <  &#135;&#232;&#178;   > 00 00 87 E8 B2 02 00 00 
{3834588} normal block at 0x000002B2E6DF2A50, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x000002B2E6DE6210, 8 bytes long.
 Data: <&#224;&#227;&#134;&#232;&#178;   > E0 E3 86 E8 B2 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000002B2E6DEFC50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002B2E6DD5BC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000002B2E6DF0AB0, 16 bytes long.
 Data: <X1&#223;&#230;&#178;           > 58 31 DF E6 B2 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002B2E6DF1690, 16 bytes long.
 Data: <01&#223;&#230;&#178;           > 30 31 DF E6 B2 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002B2E6DE72F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000002B2E6DF0FB0, 16 bytes long.
 Data: < 1&#223;&#230;&#178;           > 08 31 DF E6 B2 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002B2E6DF0F60, 16 bytes long.
 Data: <&#224;0&#223;&#230;&#178;           > E0 30 DF E6 B2 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002B2E6DF0B50, 16 bytes long.
 Data: <&#184;0&#223;&#230;&#178;           > B8 30 DF E6 B2 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002B2E6DF0F10, 16 bytes long.
 Data: < 0&#223;&#230;&#178;           > 90 30 DF E6 B2 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002B2E6DEC010, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000002B2E6DF0B00, 16 bytes long.
 Data: <X[&#221;&#230;&#178;           > 58 5B DD E6 B2 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002B2E6DE75F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000002B2E6DF1640, 16 bytes long.
 Data: <0[&#221;&#230;&#178;           > 30 5B DD E6 B2 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002B2E6DF0A60, 16 bytes long.
 Data: < [&#221;&#230;&#178;           > 08 5B DD E6 B2 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002B2E6DF0D30, 16 bytes long.
 Data: <&#224;Z&#221;&#230;&#178;           > E0 5A DD E6 B2 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002B2E6DF18C0, 16 bytes long.
 Data: <&#184;Z&#221;&#230;&#178;           > B8 5A DD E6 B2 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002B2E6DF1870, 16 bytes long.
 Data: < Z&#221;&#230;&#178;           > 90 5A DD E6 B2 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002B2E6DF1370, 16 bytes long.
 Data: <hZ&#221;&#230;&#178;           > 68 5A DD E6 B2 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002B2E6DE7AD0, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{270} normal block at 0x000002B2E6DF1320, 16 bytes long.
 Data: <@Z&#221;&#230;&#178;           > 40 5A DD E6 B2 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002B2E6DD5A40, 320 bytes long.
 Data: <  &#223;&#230;&#178;   &#208;z&#222;&#230;&#178;   > 20 13 DF E6 B2 02 00 00 D0 7A DE E6 B2 02 00 00 
{268} normal block at 0x000002B2E6DF0EC0, 16 bytes long.
 Data: <p0&#223;&#230;&#178;           > 70 30 DF E6 B2 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002B2E6DF1050, 16 bytes long.
 Data: <H0&#223;&#230;&#178;           > 48 30 DF E6 B2 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002B2E6DE7A10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000002B2E6DF0BA0, 16 bytes long.
 Data: < 0&#223;&#230;&#178;           > 20 30 DF E6 B2 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002B2E6DE79B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000002B2E6DF0DD0, 16 bytes long.
 Data: <h/&#223;&#230;&#178;           > 68 2F DF E6 B2 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002B2E6DF13C0, 16 bytes long.
 Data: <@/&#223;&#230;&#178;           > 40 2F DF E6 B2 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002B2E6DF0C90, 16 bytes long.
 Data: < /&#223;&#230;&#178;           > 18 2F DF E6 B2 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002B2E6DF19B0, 16 bytes long.
 Data: <&#240;.&#223;&#230;&#178;           > F0 2E DF E6 B2 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002B2E6DF17D0, 16 bytes long.
 Data: <&#200;.&#223;&#230;&#178;           > C8 2E DF E6 B2 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002B2E6DF1140, 16 bytes long.
 Data: <&#160;.&#223;&#230;&#178;           > A0 2E DF E6 B2 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002B2E6DF0C40, 16 bytes long.
 Data: <0&#191;&#222;&#230;&#178;           > 30 BF DE E6 B2 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002B2E6DEBF30, 40 bytes long.
 Data: <@ &#223;&#230;&#178;    &#211;&#146;&#232;&#178;   > 40 0C DF E6 B2 02 00 00 90 D3 92 E8 B2 02 00 00 
{254} normal block at 0x000002B2E6DF12D0, 16 bytes long.
 Data: < .&#223;&#230;&#178;           > 80 2E DF E6 B2 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002B2E6DF0BF0, 16 bytes long.
 Data: <X.&#223;&#230;&#178;           > 58 2E DF E6 B2 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002B2E6DE7290, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000002B2E6DF1550, 16 bytes long.
 Data: <0.&#223;&#230;&#178;           > 30 2E DF E6 B2 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000002B2E6DF2E30, 992 bytes long.
 Data: <P &#223;&#230;&#178;    r&#222;&#230;&#178;   > 50 15 DF E6 B2 02 00 00 90 72 DE E6 B2 02 00 00 
{86} normal block at 0x000002B2E6DE7410, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000002B2E6DE6670, 16 bytes long.
 Data: < &#188;&#222;&#230;&#178;           > 20 BC DE E6 B2 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000002B2E6DEBC20, 40 bytes long.
 Data: <pf&#222;&#230;&#178;    t&#222;&#230;&#178;   > 70 66 DE E6 B2 02 00 00 10 74 DE E6 B2 02 00 00 
{63} normal block at 0x000002B2E6DE6B20, 16 bytes long.
 Data: < &#234; 7&#246;           > 80 EA 99 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002B2E6DE6CB0, 16 bytes long.
 Data: <@&#233; 7&#246;           > 40 E9 99 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002B2E6DE6300, 16 bytes long.
 Data: <&#248;W&#150;7&#246;           > F8 57 96 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002B2E6DE6D00, 16 bytes long.
 Data: <&#216;W&#150;7&#246;           > D8 57 96 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002B2E6DE5F40, 16 bytes long.
 Data: <P &#150;7&#246;           > 50 04 96 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002B2E6DE6DF0, 16 bytes long.
 Data: <0 &#150;7&#246;           > 30 04 96 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002B2E6DE6A80, 16 bytes long.
 Data: <&#224; &#150;7&#246;           > E0 02 96 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002B2E6DE6A30, 16 bytes long.
 Data: <  &#150;7&#246;           > 10 04 96 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002B2E6DE60D0, 16 bytes long.
 Data: <p &#150;7&#246;           > 70 04 96 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000002B2E6DE6DA0, 16 bytes long.
 Data: < &#192;&#148;7&#246;           > 18 C0 94 37 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra