Task 38610732

Name TYK2_A06_A07_r0_3-QUICO_ATM_GAFF2_NAGL_TYK2-4-5-RND5002_0
Workunit 31563583
Created 15 Apr 2026, 12:36:58 UTC
Sent 15 Apr 2026, 12:37:10 UTC
Report deadline 20 Apr 2026, 12:37:10 UTC
Received 16 Apr 2026, 2:40:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651345
Run time 7 hours 3 min 18 sec
CPU time 6 hours 22 min 53 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,135.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 655.14 MB
Peak swap size 12.96 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:16:41 (18352): wrapper (7.9.26016): starting
14:16:41 (18352): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A07_0.pdb
QB_A06_A07_0.xml
QB_A06_A07.inpcrd
QB_A06_A07_input.yaml
QB_A06_A07.pdb
QB_A06_A07.prmtop
QB_A06_A07_sys.xml
run.bat
run.sh
14:16:42 (18352): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:16:42 (18352): 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
21:19:22 (18352): C:/Windows/system32/cmd.exe exited; CPU time 22973.125000
21:19:22 (18352): 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: 304023847 bytes.
Dumping objects ->
{3835564} normal block at 0x00000249929A1E00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835553} normal block at 0x00000249929A1D90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835542} normal block at 0x00000249929A1A10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835531} normal block at 0x00000249929A19A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835520} normal block at 0x00000249929A1EE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835489} normal block at 0x0000024992A9AEC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835478} normal block at 0x0000024990CCB570, 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) : {3835475} normal block at 0x0000024990CDD980, 8 bytes long.
 Data: <   &#145;I   > 00 00 1C 91 49 02 00 00 
{3834699} normal block at 0x0000024990CCB820, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x0000024990CDD930, 8 bytes long.
 Data: <P&#212;&#204; I   > 50 D4 CC 90 49 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000024990CD0980, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000024990CD22C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x0000024990CE4BF0, 16 bytes long.
 Data: < \&#206; I           > 98 5C CE 90 49 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024990CE51E0, 16 bytes long.
 Data: <p\&#206; I           > 70 5C CE 90 49 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024990CE0AB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x0000024990CE5190, 16 bytes long.
 Data: <H\&#206; I           > 48 5C CE 90 49 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024990CE5140, 16 bytes long.
 Data: < \&#206; I           > 20 5C CE 90 49 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000024990CE4D80, 16 bytes long.
 Data: <&#248;[&#206; I           > F8 5B CE 90 49 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000024990CE4650, 16 bytes long.
 Data: <&#208;[&#206; I           > D0 5B CE 90 49 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024990CCC3C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x0000024990CE4E20, 16 bytes long.
 Data: <X &#206; I           > 58 01 CE 90 49 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024990CE07B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x0000024990CE4970, 16 bytes long.
 Data: <0 &#206; I           > 30 01 CE 90 49 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024990CE5000, 16 bytes long.
 Data: <  &#206; I           > 08 01 CE 90 49 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024990CE4C90, 16 bytes long.
 Data: <&#224; &#206; I           > E0 00 CE 90 49 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000024990CE4BA0, 16 bytes long.
 Data: <&#184; &#206; I           > B8 00 CE 90 49 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024990CE5370, 16 bytes long.
 Data: <  &#206; I           > 90 00 CE 90 49 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000024990CE4740, 16 bytes long.
 Data: <h &#206; I           > 68 00 CE 90 49 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024990CE0630, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x0000024990CE4F60, 16 bytes long.
 Data: <@ &#206; I           > 40 00 CE 90 49 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024990CE0040, 320 bytes long.
 Data: <`O&#206; I   0 &#206; I   > 60 4F CE 90 49 02 00 00 30 06 CE 90 49 02 00 00 
{271} normal block at 0x0000024990CE50F0, 16 bytes long.
 Data: <&#176;[&#206; I           > B0 5B CE 90 49 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024990CE46F0, 16 bytes long.
 Data: < [&#206; I           > 88 5B CE 90 49 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024990CE05D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x0000024990CE5460, 16 bytes long.
 Data: <`[&#206; I           > 60 5B CE 90 49 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024990CE08D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x0000024990CE4A60, 16 bytes long.
 Data: <&#168;Z&#206; I           > A8 5A CE 90 49 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024990CE4CE0, 16 bytes long.
 Data: < Z&#206; I           > 80 5A CE 90 49 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024990CE52D0, 16 bytes long.
 Data: <XZ&#206; I           > 58 5A CE 90 49 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000024990CE4B50, 16 bytes long.
 Data: <0Z&#206; I           > 30 5A CE 90 49 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024990CE4F10, 16 bytes long.
 Data: < Z&#206; I           > 08 5A CE 90 49 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000024990CE5280, 16 bytes long.
 Data: <&#224;Y&#206; I           > E0 59 CE 90 49 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000024990CE4B00, 16 bytes long.
 Data: <p&#224;&#204; I           > 70 E0 CC 90 49 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000024990CCE070, 40 bytes long.
 Data: < K&#206; I   &#192;&#174;&#169;&#146;I   > 00 4B CE 90 49 02 00 00 C0 AE A9 92 49 02 00 00 
{257} normal block at 0x0000024990CE5410, 16 bytes long.
 Data: <&#192;Y&#206; I           > C0 59 CE 90 49 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000024990CE5500, 16 bytes long.
 Data: < Y&#206; I           > 98 59 CE 90 49 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000024990CE02D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x0000024990CE4D30, 16 bytes long.
 Data: <pY&#206; I           > 70 59 CE 90 49 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000024990CE5970, 992 bytes long.
 Data: <0M&#206; I   &#208; &#206; I   > 30 4D CE 90 49 02 00 00 D0 02 CE 90 49 02 00 00 
{89} normal block at 0x0000024990CE0210, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x0000024990CDD200, 16 bytes long.
 Data: <&#208;&#173;&#204; I           > D0 AD CC 90 49 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x0000024990CCADD0, 40 bytes long.
 Data: < &#210;&#205; I     &#206; I   > 00 D2 CD 90 49 02 00 00 10 02 CE 90 49 02 00 00 
{66} normal block at 0x0000024990CDD7F0, 16 bytes long.
 Data: < &#234;8 &#246;           > 80 EA 38 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024990CDD5C0, 16 bytes long.
 Data: <@&#233;8 &#246;           > 40 E9 38 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024990CDDC00, 16 bytes long.
 Data: <&#248;W5 &#246;           > F8 57 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000024990CDD070, 16 bytes long.
 Data: <&#216;W5 &#246;           > D8 57 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000024990CDD840, 16 bytes long.
 Data: <P 5 &#246;           > 50 04 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000024990CDDB60, 16 bytes long.
 Data: <0 5 &#246;           > 30 04 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000024990CDD7A0, 16 bytes long.
 Data: <&#224; 5 &#246;           > E0 02 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000024990CDD020, 16 bytes long.
 Data: <  5 &#246;           > 10 04 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000024990CDDCA0, 16 bytes long.
 Data: <p 5 &#246;           > 70 04 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000024990CDD6B0, 16 bytes long.
 Data: < &#192;3 &#246;           > 18 C0 33 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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