Task 38605554

Name TYK2_A15_A13_r0_2-QUICO_ATM_GAFF2_NAGL_TYK2-2-5-RND8977_4
Workunit 31554465
Created 13 Apr 2026, 20:51:46 UTC
Sent 13 Apr 2026, 20:51:55 UTC
Report deadline 18 Apr 2026, 20:51:55 UTC
Received 14 Apr 2026, 6:47:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 156955
Run time 5 hours 30 min 23 sec
CPU time 5 hours 19 min 54 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,244.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 685.85 MB
Peak swap size 8.46 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
03:16:53 (23504): wrapper (7.9.26016): starting
03:16:53 (23504): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A13_0.pdb
QB_A15_A13_0.xml
QB_A15_A13.inpcrd
QB_A15_A13_input.yaml
QB_A15_A13.pdb
QB_A15_A13.prmtop
QB_A15_A13_sys.xml
run.bat
run.sh
03:16:54 (23504): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:16:54 (23504): 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 'D:\Boinc_data\slots\11\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 'D:\Boinc_data\slots\11\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
08:46:44 (23504): C:/Windows/system32/cmd.exe exited; CPU time 19194.796875
08:46:44 (23504): called boinc_finish(0)
0 bytes in 0 Free Blocks.
380 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: 429480993 bytes.
Dumping objects ->
{3835307} normal block at 0x000001EAA9F66B80, 48 bytes long.
 Data: <PATH=D:\Boinc_da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 
{3835296} normal block at 0x000001EAABC65650, 32 bytes long.
 Data: <HOME=D:\Boinc_da> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 
{3835285} normal block at 0x000001EAABC64FF0, 32 bytes long.
 Data: <TMP=D:\Boinc_dat> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 74 
{3835274} normal block at 0x000001EAABC650B0, 32 bytes long.
 Data: <TEMP=D:\Boinc_da> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 
{3835263} normal block at 0x000001EAABC652F0, 32 bytes long.
 Data: <TMPDIR=D:\Boinc_> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 5F 
{3835232} normal block at 0x000001EAA9F670C0, 48 bytes long.
 Data: <PATH=D:\Boinc_da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5F 64 61 
{3835221} normal block at 0x000001EAABC2E710, 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) : {3835218} normal block at 0x000001EAA9F36D30, 8 bytes long.
 Data: <  &#238;&#169;&#234;   > 00 00 EE A9 EA 01 00 00 
{3834570} normal block at 0x000001EAABC2E030, 102 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 0x000001EAA9F37B90, 8 bytes long.
 Data: <&#192;&#138;&#198;&#171;&#234;   > C0 8A C6 AB EA 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001EAA9F41AB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001EAA9F3D690, 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 0x000001EAA9F43270, 16 bytes long.
 Data: <&#216;A&#244;&#169;&#234;           > D8 41 F4 A9 EA 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001EAA9F43090, 16 bytes long.
 Data: <&#176;A&#244;&#169;&#234;           > B0 41 F4 A9 EA 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001EAA9F3C210, 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 0x000001EAA9F43040, 16 bytes long.
 Data: < A&#244;&#169;&#234;           > 88 41 F4 A9 EA 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001EAA9F42E60, 16 bytes long.
 Data: <`A&#244;&#169;&#234;           > 60 41 F4 A9 EA 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EAA9F43A40, 16 bytes long.
 Data: <8A&#244;&#169;&#234;           > 38 41 F4 A9 EA 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001EAA9F43220, 16 bytes long.
 Data: < A&#244;&#169;&#234;           > 10 41 F4 A9 EA 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001EAA9F3DAB0, 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 0x000001EAA9F42E10, 16 bytes long.
 Data: < )&#244;&#169;&#234;           > 88 29 F4 A9 EA 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001EAA9F3C8D0, 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 0x000001EAA9F42D20, 16 bytes long.
 Data: <`)&#244;&#169;&#234;           > 60 29 F4 A9 EA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001EAA9F43630, 16 bytes long.
 Data: <8)&#244;&#169;&#234;           > 38 29 F4 A9 EA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EAA9F435E0, 16 bytes long.
 Data: < )&#244;&#169;&#234;           > 10 29 F4 A9 EA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EAA9F42CD0, 16 bytes long.
 Data: <&#232;(&#244;&#169;&#234;           > E8 28 F4 A9 EA 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001EAA9F42C80, 16 bytes long.
 Data: <&#192;(&#244;&#169;&#234;           > C0 28 F4 A9 EA 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EAA9F43590, 16 bytes long.
 Data: < (&#244;&#169;&#234;           > 98 28 F4 A9 EA 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EAA9F3C390, 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 0x000001EAA9F43950, 16 bytes long.
 Data: <p(&#244;&#169;&#234;           > 70 28 F4 A9 EA 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EAA9F42870, 320 bytes long.
 Data: <P9&#244;&#169;&#234;    &#195;&#243;&#169;&#234;   > 50 39 F4 A9 EA 01 00 00 90 C3 F3 A9 EA 01 00 00 
{274} normal block at 0x000001EAA9F438B0, 16 bytes long.
 Data: <&#240;@&#244;&#169;&#234;           > F0 40 F4 A9 EA 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EAA9F42FF0, 16 bytes long.
 Data: <&#200;@&#244;&#169;&#234;           > C8 40 F4 A9 EA 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001EAA9F3C330, 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 0x000001EAA9F43900, 16 bytes long.
 Data: <&#160;@&#244;&#169;&#234;           > A0 40 F4 A9 EA 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001EAA9F3C450, 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 0x000001EAA9F43810, 16 bytes long.
 Data: <&#232;?&#244;&#169;&#234;           > E8 3F F4 A9 EA 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001EAA9F42B40, 16 bytes long.
 Data: <&#192;?&#244;&#169;&#234;           > C0 3F F4 A9 EA 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EAA9F43680, 16 bytes long.
 Data: < ?&#244;&#169;&#234;           > 98 3F F4 A9 EA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EAA9F42D70, 16 bytes long.
 Data: <p?&#244;&#169;&#234;           > 70 3F F4 A9 EA 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001EAA9F439A0, 16 bytes long.
 Data: <H?&#244;&#169;&#234;           > 48 3F F4 A9 EA 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EAA9F42FA0, 16 bytes long.
 Data: < ?&#244;&#169;&#234;           > 20 3F F4 A9 EA 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001EAA9F43180, 16 bytes long.
 Data: <`&#224;&#243;&#169;&#234;           > 60 E0 F3 A9 EA 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001EAA9F3E060, 40 bytes long.
 Data: < 1&#244;&#169;&#234;   &#192;p&#246;&#169;&#234;   > 80 31 F4 A9 EA 01 00 00 C0 70 F6 A9 EA 01 00 00 
{260} normal block at 0x000001EAA9F42F50, 16 bytes long.
 Data: < ?&#244;&#169;&#234;           > 00 3F F4 A9 EA 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001EAA9F43540, 16 bytes long.
 Data: <&#216;>&#244;&#169;&#234;           > D8 3E F4 A9 EA 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001EAA9F3BF10, 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 0x000001EAA9F434A0, 16 bytes long.
 Data: <&#176;>&#244;&#169;&#234;           > B0 3E F4 A9 EA 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001EAA9F43EB0, 992 bytes long.
 Data: <&#160;4&#244;&#169;&#234;    &#191;&#243;&#169;&#234;   > A0 34 F4 A9 EA 01 00 00 10 BF F3 A9 EA 01 00 00 
{92} normal block at 0x000001EAA9F3B9D0, 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 0x000001EAA9F37640, 16 bytes long.
 Data: < &#223;&#243;&#169;&#234;           > 10 DF F3 A9 EA 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001EAA9F3DF10, 40 bytes long.
 Data: <@v&#243;&#169;&#234;   &#208;&#185;&#243;&#169;&#234;   > 40 76 F3 A9 EA 01 00 00 D0 B9 F3 A9 EA 01 00 00 
{69} normal block at 0x000001EAA9F36C90, 16 bytes long.
 Data: < &#234;&#196; &#246;           > 80 EA C4 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001EAA9F37140, 16 bytes long.
 Data: <@&#233;&#196; &#246;           > 40 E9 C4 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001EAA9F36DD0, 16 bytes long.
 Data: <&#248;W&#193; &#246;           > F8 57 C1 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001EAA9F37230, 16 bytes long.
 Data: <&#216;W&#193; &#246;           > D8 57 C1 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001EAA9F37460, 16 bytes long.
 Data: <P &#193; &#246;           > 50 04 C1 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EAA9F37870, 16 bytes long.
 Data: <0 &#193; &#246;           > 30 04 C1 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EAA9F37A50, 16 bytes long.
 Data: <&#224; &#193; &#246;           > E0 02 C1 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001EAA9F370F0, 16 bytes long.
 Data: <  &#193; &#246;           > 10 04 C1 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001EAA9F37370, 16 bytes long.
 Data: <p &#193; &#246;           > 70 04 C1 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001EAA9F37820, 16 bytes long.
 Data: < &#192;&#191; &#246;           > 18 C0 BF 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra