Task 38598580

Name TYK2_A10_A05_r0_1-QUICO_ATM_GAFF2_NAGL_TYK2-3-5-RND8786_2
Workunit 31553698
Created 8 Apr 2026, 10:28:18 UTC
Sent 8 Apr 2026, 10:28:23 UTC
Report deadline 13 Apr 2026, 10:28:23 UTC
Received 8 Apr 2026, 21:36:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 622645
Run time 3 hours 17 min 50 sec
CPU time 3 hours 17 min 50 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 46,098.33 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 707.70 MB
Peak swap size 6.95 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
20:21:38 (38512): wrapper (7.9.26016): starting
20:21:38 (38512): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A05_0.pdb
QB_A10_A05_0.xml
QB_A10_A05.inpcrd
QB_A10_A05_input.yaml
QB_A10_A05.pdb
QB_A10_A05.prmtop
QB_A10_A05_sys.xml
run.bat
run.sh
20:21:39 (38512): Library/usr/bin/tar.exe exited; CPU time 0.015625
20:21:39 (38512): 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\1\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\1\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
23:36:08 (38512): C:/Windows/system32/cmd.exe exited; CPU time 11870.062500
23:36:08 (38512): 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: 212935367 bytes.
Dumping objects ->
{3835275} normal block at 0x000001A920D09EE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835264} normal block at 0x000001A920D0A7A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835253} normal block at 0x000001A920CE5460, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835242} normal block at 0x000001A920CE5380, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835231} normal block at 0x000001A920CE5230, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835200} normal block at 0x000001A92297AE50, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835189} normal block at 0x000001A92298F370, 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) : {3835186} normal block at 0x000001A920CDE000, 8 bytes long.
 Data: <  &#134;"&#169;   > 00 00 86 22 A9 01 00 00 
{3834568} normal block at 0x000001A92298F420, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001A920CDDB50, 8 bytes long.
 Data: < &#217;&#204; &#169;   > 10 D9 CC 20 A9 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001A920CD15C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001A920CD1B20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001A920CE6850, 16 bytes long.
 Data: < n&#206; &#169;           > 18 6E CE 20 A9 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001A920CE69E0, 16 bytes long.
 Data: <&#240;m&#206; &#169;           > F0 6D CE 20 A9 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A920CE12B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001A920CE6440, 16 bytes long.
 Data: <&#200;m&#206; &#169;           > C8 6D CE 20 A9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A920CE6A80, 16 bytes long.
 Data: <&#160;m&#206; &#169;           > A0 6D CE 20 A9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A920CE6120, 16 bytes long.
 Data: <xm&#206; &#169;           > 78 6D CE 20 A9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A920CE5EF0, 16 bytes long.
 Data: <Pm&#206; &#169;           > 50 6D CE 20 A9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A920CE5310, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001A920CE5D60, 16 bytes long.
 Data: <  &#206; &#169;           > 88 0E CE 20 A9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A920CE1250, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001A920CE5DB0, 16 bytes long.
 Data: <` &#206; &#169;           > 60 0E CE 20 A9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A920CE6710, 16 bytes long.
 Data: <8 &#206; &#169;           > 38 0E CE 20 A9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A920CE68F0, 16 bytes long.
 Data: <  &#206; &#169;           > 10 0E CE 20 A9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A920CE63A0, 16 bytes long.
 Data: <&#232; &#206; &#169;           > E8 0D CE 20 A9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A920CE5BD0, 16 bytes long.
 Data: <&#192; &#206; &#169;           > C0 0D CE 20 A9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A920CE6260, 16 bytes long.
 Data: <  &#206; &#169;           > 98 0D CE 20 A9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A920CE1370, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001A920CE65D0, 16 bytes long.
 Data: <p &#206; &#169;           > 70 0D CE 20 A9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A920CE0D70, 320 bytes long.
 Data: <&#208;e&#206; &#169;   p &#206; &#169;   > D0 65 CE 20 A9 01 00 00 70 13 CE 20 A9 01 00 00 
{275} normal block at 0x000001A920CE64E0, 16 bytes long.
 Data: <0m&#206; &#169;           > 30 6D CE 20 A9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A920CE5FE0, 16 bytes long.
 Data: < m&#206; &#169;           > 08 6D CE 20 A9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A920CE1D30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001A920CE5CC0, 16 bytes long.
 Data: <&#224;l&#206; &#169;           > E0 6C CE 20 A9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A920CE1BB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001A920CE6670, 16 bytes long.
 Data: <(l&#206; &#169;           > 28 6C CE 20 A9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A920CE5EA0, 16 bytes long.
 Data: < l&#206; &#169;           > 00 6C CE 20 A9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A920CE60D0, 16 bytes long.
 Data: <&#216;k&#206; &#169;           > D8 6B CE 20 A9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A920CE6170, 16 bytes long.
 Data: <&#176;k&#206; &#169;           > B0 6B CE 20 A9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A920CE5F90, 16 bytes long.
 Data: < k&#206; &#169;           > 88 6B CE 20 A9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A920CE6990, 16 bytes long.
 Data: <`k&#206; &#169;           > 60 6B CE 20 A9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A920CE5D10, 16 bytes long.
 Data: <&#176;U&#206; &#169;           > B0 55 CE 20 A9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A920CE55B0, 40 bytes long.
 Data: < ]&#206; &#169;   P&#174;&#151;"&#169;   > 10 5D CE 20 A9 01 00 00 50 AE 97 22 A9 01 00 00 
{261} normal block at 0x000001A920CE68A0, 16 bytes long.
 Data: <@k&#206; &#169;           > 40 6B CE 20 A9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A920CE6350, 16 bytes long.
 Data: < k&#206; &#169;           > 18 6B CE 20 A9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A920CE19D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001A920CE6940, 16 bytes long.
 Data: <&#240;j&#206; &#169;           > F0 6A CE 20 A9 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001A920CE6AF0, 992 bytes long.
 Data: <@i&#206; &#169;   &#208; &#206; &#169;   > 40 69 CE 20 A9 01 00 00 D0 19 CE 20 A9 01 00 00 
{93} normal block at 0x000001A920CE18B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001A920CDD9C0, 16 bytes long.
 Data: < &#200;&#204; &#169;           > 80 C8 CC 20 A9 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001A920CCC880, 40 bytes long.
 Data: <&#192;&#217;&#205; &#169;   &#176; &#206; &#169;   > C0 D9 CD 20 A9 01 00 00 B0 18 CE 20 A9 01 00 00 
{70} normal block at 0x000001A920CDD8D0, 16 bytes long.
 Data: < &#234;&#135;:&#246;           > 80 EA 87 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A920CDD3D0, 16 bytes long.
 Data: <@&#233;&#135;:&#246;           > 40 E9 87 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A920CDD880, 16 bytes long.
 Data: <&#248;W&#132;:&#246;           > F8 57 84 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A920CDDB00, 16 bytes long.
 Data: <&#216;W&#132;:&#246;           > D8 57 84 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A920CDE0F0, 16 bytes long.
 Data: <P &#132;:&#246;           > 50 04 84 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A920CDD790, 16 bytes long.
 Data: <0 &#132;:&#246;           > 30 04 84 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A920CDD740, 16 bytes long.
 Data: <&#224; &#132;:&#246;           > E0 02 84 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A920CDDBA0, 16 bytes long.
 Data: <  &#132;:&#246;           > 10 04 84 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A920CDD420, 16 bytes long.
 Data: <p &#132;:&#246;           > 70 04 84 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A920CDE0A0, 16 bytes long.
 Data: < &#192;&#130;:&#246;           > 18 C0 82 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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