Task 38605815

Name TYK2_A11_A16_r0_3-QUICO_ATM_GAFF2_NAGL_TYK2-4-5-RND7088_2
Workunit 31559412
Created 14 Apr 2026, 4:05:02 UTC
Sent 14 Apr 2026, 4:05:14 UTC
Report deadline 19 Apr 2026, 4:05:14 UTC
Received 14 Apr 2026, 9:39:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627872
Run time 4 hours 2 min 1 sec
CPU time 4 hours 1 min 32 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 45,121.08 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 696.41 MB
Peak swap size 6.96 GB
Peak disk usage 3.24 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:38:09 (43940): wrapper (7.9.26016): starting
07:38:09 (43940): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A16_0.pdb
QB_A11_A16_0.xml
QB_A11_A16.inpcrd
QB_A11_A16_input.yaml
QB_A11_A16.pdb
QB_A11_A16.prmtop
QB_A11_A16_sys.xml
run.bat
run.sh
07:38:10 (43940): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:38:10 (43940): 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\0\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\0\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
11:38:56 (43940): C:/Windows/system32/cmd.exe exited; CPU time 14492.015625
11:38:56 (43940): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 252228635 bytes.
Dumping objects ->
{3835257} normal block at 0x000002138A494A50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835246} normal block at 0x000002138A494970, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x000002138A494F90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835224} normal block at 0x000002138A494900, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835213} normal block at 0x000002138A494F20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835182} normal block at 0x000002138C29AE70, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835171} normal block at 0x000002138A4BAB20, 180 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) : {3835168} normal block at 0x000002138A48DDE0, 8 bytes long.
 Data: <  &#154;&#138;    > 00 00 9A 8A 13 02 00 00 
{3834560} normal block at 0x000002138A4BA580, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000002138A48D160, 8 bytes long.
 Data: <@&#216;G&#138;    > 40 D8 47 8A 13 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002138A480A60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002138A482610, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000002138A4959C0, 16 bytes long.
 Data: <&#248;gI&#138;            > F8 67 49 8A 13 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002138A495830, 16 bytes long.
 Data: <&#208;gI&#138;            > D0 67 49 8A 13 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002138A491470, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000002138A495F10, 16 bytes long.
 Data: <&#168;gI&#138;            > A8 67 49 8A 13 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002138A495880, 16 bytes long.
 Data: < gI&#138;            > 80 67 49 8A 13 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002138A496190, 16 bytes long.
 Data: <XgI&#138;            > 58 67 49 8A 13 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002138A4957E0, 16 bytes long.
 Data: <0gI&#138;            > 30 67 49 8A 13 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002138A4949E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000002138A4956F0, 16 bytes long.
 Data: <X&#239;G&#138;            > 58 EF 47 8A 13 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002138A490C30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000002138A495AB0, 16 bytes long.
 Data: <0&#239;G&#138;            > 30 EF 47 8A 13 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002138A495EC0, 16 bytes long.
 Data: < &#239;G&#138;            > 08 EF 47 8A 13 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002138A495970, 16 bytes long.
 Data: <&#224;&#238;G&#138;            > E0 EE 47 8A 13 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002138A495650, 16 bytes long.
 Data: <&#184;&#238;G&#138;            > B8 EE 47 8A 13 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002138A495C90, 16 bytes long.
 Data: < &#238;G&#138;            > 90 EE 47 8A 13 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002138A495790, 16 bytes long.
 Data: <h&#238;G&#138;            > 68 EE 47 8A 13 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002138A491410, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000002138A495E70, 16 bytes long.
 Data: <@&#238;G&#138;            > 40 EE 47 8A 13 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002138A47EE40, 320 bytes long.
 Data: <p^I&#138;      I&#138;    > 70 5E 49 8A 13 02 00 00 10 14 49 8A 13 02 00 00 
{274} normal block at 0x000002138A4958D0, 16 bytes long.
 Data: < gI&#138;            > 10 67 49 8A 13 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002138A495D80, 16 bytes long.
 Data: <&#232;fI&#138;            > E8 66 49 8A 13 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002138A490F90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000002138A495600, 16 bytes long.
 Data: <&#192;fI&#138;            > C0 66 49 8A 13 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002138A490DB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000002138A4955B0, 16 bytes long.
 Data: < fI&#138;            > 08 66 49 8A 13 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002138A496460, 16 bytes long.
 Data: <&#224;eI&#138;            > E0 65 49 8A 13 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002138A496140, 16 bytes long.
 Data: <&#184;eI&#138;            > B8 65 49 8A 13 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002138A4960A0, 16 bytes long.
 Data: < eI&#138;            > 90 65 49 8A 13 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002138A495510, 16 bytes long.
 Data: <heI&#138;            > 68 65 49 8A 13 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002138A495C40, 16 bytes long.
 Data: <@eI&#138;            > 40 65 49 8A 13 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002138A496050, 16 bytes long.
 Data: < LI&#138;            > 80 4C 49 8A 13 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002138A494C80, 40 bytes long.
 Data: <P`I&#138;    p&#174;)&#140;    > 50 60 49 8A 13 02 00 00 70 AE 29 8C 13 02 00 00 
{260} normal block at 0x000002138A495E20, 16 bytes long.
 Data: < eI&#138;            > 20 65 49 8A 13 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002138A495D30, 16 bytes long.
 Data: <&#248;dI&#138;            > F8 64 49 8A 13 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002138A490E10, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000002138A496410, 16 bytes long.
 Data: <&#208;dI&#138;            > D0 64 49 8A 13 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002138A4964D0, 992 bytes long.
 Data: < dI&#138;      I&#138;    > 10 64 49 8A 13 02 00 00 10 0E 49 8A 13 02 00 00 
{92} normal block at 0x000002138A491350, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000002138A48D390, 16 bytes long.
 Data: <&#224; I&#138;            > E0 06 49 8A 13 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002138A4906E0, 40 bytes long.
 Data: < &#211;H&#138;    P I&#138;    > 90 D3 48 8A 13 02 00 00 50 13 49 8A 13 02 00 00 
{69} normal block at 0x000002138A48D7A0, 16 bytes long.
 Data: < &#234;&#214; &#247;           > 80 EA D6 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002138A48DD90, 16 bytes long.
 Data: <@&#233;&#214; &#247;           > 40 E9 D6 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002138A48D480, 16 bytes long.
 Data: <&#248;W&#211; &#247;           > F8 57 D3 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002138A48D070, 16 bytes long.
 Data: <&#216;W&#211; &#247;           > D8 57 D3 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002138A48D7F0, 16 bytes long.
 Data: <P &#211; &#247;           > 50 04 D3 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002138A48D9D0, 16 bytes long.
 Data: <0 &#211; &#247;           > 30 04 D3 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002138A48DB60, 16 bytes long.
 Data: <&#224; &#211; &#247;           > E0 02 D3 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002138A48DAC0, 16 bytes long.
 Data: <  &#211; &#247;           > 10 04 D3 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002138A48DD40, 16 bytes long.
 Data: <p &#211; &#247;           > 70 04 D3 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002138A48D3E0, 16 bytes long.
 Data: < &#192;&#209; &#247;           > 18 C0 D1 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra