Task 38605937

Name TYK2_A04_A05_r0_3-QUICO_ATM_OpenFF_TYK2-0-6-RND2198_0
Workunit 31559749
Created 14 Apr 2026, 7:36:31 UTC
Sent 14 Apr 2026, 7:36:36 UTC
Report deadline 19 Apr 2026, 7:36:36 UTC
Received 17 Apr 2026, 4:05:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650214
Run time 14 hours 15 min 22 sec
CPU time 13 hours 32 min 56 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,772.65 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 696.43 MB
Peak swap size 11.21 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
15:51:19 (4612): wrapper (7.9.26016): starting
15:51:19 (4612): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A05_0.pdb
QB_A04_A05_0.xml
QB_A04_A05.inpcrd
QB_A04_A05_input.yaml
QB_A04_A05.pdb
QB_A04_A05.prmtop
QB_A04_A05_sys.xml
run.bat
run.sh
15:51:23 (4612): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:51:23 (4612): 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\33\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\33\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
06:04:36 (4612): C:/Windows/system32/cmd.exe exited; CPU time 48776.703125
06:04:36 (4612): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 770883639 bytes.
Dumping objects ->
{3835297} normal block at 0x00000178E4F51560, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835286} normal block at 0x00000178E4F50E60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835275} normal block at 0x00000178E4F51870, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835264} normal block at 0x00000178E4F51800, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835253} normal block at 0x00000178E4F514F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835222} normal block at 0x00000178E4F2BC10, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x00000178E4F8CF70, 102 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) : {3835208} normal block at 0x00000178E3316E00, 8 bytes long.
 Data: <  &#230;&#228;x   > 00 00 E6 E4 78 01 00 00 
{3834570} normal block at 0x00000178E4F8D180, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x00000178E3316CC0, 8 bytes long.
 Data: <  &#245;&#228;x   > 20 1E F5 E4 78 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x00000178E33210F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000178E330ADD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x00000178E3322130, 16 bytes long.
 Data: <(72&#227;x           > 28 37 32 E3 78 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000178E3322180, 16 bytes long.
 Data: < 72&#227;x           > 00 37 32 E3 78 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000178E331D000, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x00000178E33220E0, 16 bytes long.
 Data: <&#216;62&#227;x           > D8 36 32 E3 78 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000178E3322090, 16 bytes long.
 Data: <&#176;62&#227;x           > B0 36 32 E3 78 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000178E33229F0, 16 bytes long.
 Data: < 62&#227;x           > 88 36 32 E3 78 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000178E33228B0, 16 bytes long.
 Data: <`62&#227;x           > 60 36 32 E3 78 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000178E331B140, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x00000178E3322040, 16 bytes long.
 Data: <&#232;&#194;1&#227;x           > E8 C2 31 E3 78 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000178E331C820, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x00000178E3322D10, 16 bytes long.
 Data: <&#192;&#194;1&#227;x           > C0 C2 31 E3 78 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000178E33221D0, 16 bytes long.
 Data: < &#194;1&#227;x           > 98 C2 31 E3 78 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000178E3322C70, 16 bytes long.
 Data: <p&#194;1&#227;x           > 70 C2 31 E3 78 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000178E3322C20, 16 bytes long.
 Data: <H&#194;1&#227;x           > 48 C2 31 E3 78 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000178E3322F90, 16 bytes long.
 Data: < &#194;1&#227;x           > 20 C2 31 E3 78 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000178E3322F40, 16 bytes long.
 Data: <&#248;&#193;1&#227;x           > F8 C1 31 E3 78 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000178E331C760, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{271} normal block at 0x00000178E3322360, 16 bytes long.
 Data: <&#208;&#193;1&#227;x           > D0 C1 31 E3 78 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000178E331C1D0, 320 bytes long.
 Data: <`#2&#227;x   `&#199;1&#227;x   > 60 23 32 E3 78 01 00 00 60 C7 31 E3 78 01 00 00 
{269} normal block at 0x00000178E3322860, 16 bytes long.
 Data: <@62&#227;x           > 40 36 32 E3 78 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000178E3322680, 16 bytes long.
 Data: < 62&#227;x           > 18 36 32 E3 78 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000178E331CFA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x00000178E3322BD0, 16 bytes long.
 Data: <&#240;52&#227;x           > F0 35 32 E3 78 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000178E331C6A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x00000178E3322A90, 16 bytes long.
 Data: <852&#227;x           > 38 35 32 E3 78 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000178E3322D60, 16 bytes long.
 Data: < 52&#227;x           > 10 35 32 E3 78 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000178E3322AE0, 16 bytes long.
 Data: <&#232;42&#227;x           > E8 34 32 E3 78 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000178E3322900, 16 bytes long.
 Data: <&#192;42&#227;x           > C0 34 32 E3 78 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000178E3322720, 16 bytes long.
 Data: < 42&#227;x           > 98 34 32 E3 78 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000178E3322EF0, 16 bytes long.
 Data: <p42&#227;x           > 70 34 32 E3 78 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000178E3322EA0, 16 bytes long.
 Data: <&#240;&#182;1&#227;x           > F0 B6 31 E3 78 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000178E331B6F0, 40 bytes long.
 Data: <&#160;.2&#227;x    &#188;&#242;&#228;x   > A0 2E 32 E3 78 01 00 00 10 BC F2 E4 78 01 00 00 
{255} normal block at 0x00000178E3322B80, 16 bytes long.
 Data: <P42&#227;x           > 50 34 32 E3 78 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000178E3322A40, 16 bytes long.
 Data: <(42&#227;x           > 28 34 32 E3 78 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000178E331D120, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x00000178E33229A0, 16 bytes long.
 Data: < 42&#227;x           > 00 34 32 E3 78 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x00000178E3323400, 992 bytes long.
 Data: <&#160;)2&#227;x    &#209;1&#227;x   > A0 29 32 E3 78 01 00 00 20 D1 31 E3 78 01 00 00 
{87} normal block at 0x00000178E331D480, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x00000178E33164A0, 16 bytes long.
 Data: <&#176;&#177;1&#227;x           > B0 B1 31 E3 78 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x00000178E331B1B0, 40 bytes long.
 Data: <&#160;d1&#227;x    &#212;1&#227;x   > A0 64 31 E3 78 01 00 00 80 D4 31 E3 78 01 00 00 
{64} normal block at 0x00000178E3316DB0, 16 bytes long.
 Data: < &#234;!&#224;&#247;           > 80 EA 21 E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000178E3317120, 16 bytes long.
 Data: <@&#233;!&#224;&#247;           > 40 E9 21 E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000178E33163B0, 16 bytes long.
 Data: <&#248;W &#224;&#247;           > F8 57 1E E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000178E3316680, 16 bytes long.
 Data: <&#216;W &#224;&#247;           > D8 57 1E E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000178E3317080, 16 bytes long.
 Data: <P  &#224;&#247;           > 50 04 1E E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000178E3316BD0, 16 bytes long.
 Data: <0  &#224;&#247;           > 30 04 1E E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000178E3316540, 16 bytes long.
 Data: <&#224;  &#224;&#247;           > E0 02 1E E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000178E3316EA0, 16 bytes long.
 Data: <   &#224;&#247;           > 10 04 1E E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000178E3316E50, 16 bytes long.
 Data: <p  &#224;&#247;           > 70 04 1E E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000178E3316360, 16 bytes long.
 Data: < &#192; &#224;&#247;           > 18 C0 1C E0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra