Task 38600728

Name TYK2_A08_A09_r0_1-QUICO_ATM_GAFF2_NAGL_TYK2-1-5-RND6581_2
Workunit 31553963
Created 9 Apr 2026, 6:31:58 UTC
Sent 9 Apr 2026, 6:32:05 UTC
Report deadline 14 Apr 2026, 6:32:05 UTC
Received 9 Apr 2026, 18:11:42 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651346
Run time 6 hours 39 min 53 sec
CPU time 6 hours 39 min 53 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,331.45 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 650.42 MB
Peak swap size 12.92 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
06:30:41 (7192): wrapper (7.9.26016): starting
06:30:41 (7192): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A09_0.pdb
QB_A08_A09_0.xml
QB_A08_A09.inpcrd
QB_A08_A09_input.yaml
QB_A08_A09.pdb
QB_A08_A09.prmtop
QB_A08_A09_sys.xml
run.bat
run.sh
06:30:42 (7192): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:30:42 (7192): 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
13:09:46 (7192): C:/Windows/system32/cmd.exe exited; CPU time 23993.109375
13:09:46 (7192): 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: 287893559 bytes.
Dumping objects ->
{3835568} normal block at 0x000001ED60CF6470, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835557} normal block at 0x000001ED60CF6010, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835546} normal block at 0x000001ED60CF6400, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835535} normal block at 0x000001ED60CF60F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835524} normal block at 0x000001ED60CF6630, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835493} normal block at 0x000001ED62B57550, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835482} normal block at 0x000001ED60CDD690, 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) : {3835479} normal block at 0x000001ED60CEF550, 8 bytes long.
 Data: <  &a&#237;   > 00 00 26 61 ED 01 00 00 
{3834703} normal block at 0x000001ED60CDD7C0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000001ED60CF0180, 8 bytes long.
 Data: < )&#207;`&#237;   > 80 29 CF 60 ED 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001ED60CE3B60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001ED60CE0C70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001ED60CF6FE0, 16 bytes long.
 Data: < #&#207;`&#237;           > 98 23 CF 60 ED 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001ED60CF7A80, 16 bytes long.
 Data: <p#&#207;`&#237;           > 70 23 CF 60 ED 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001ED60CF30F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001ED60CF7F30, 16 bytes long.
 Data: <H#&#207;`&#237;           > 48 23 CF 60 ED 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001ED60CF7350, 16 bytes long.
 Data: < #&#207;`&#237;           > 20 23 CF 60 ED 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001ED60CF7EE0, 16 bytes long.
 Data: <&#248;"&#207;`&#237;           > F8 22 CF 60 ED 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001ED60CF78F0, 16 bytes long.
 Data: <&#208;"&#207;`&#237;           > D0 22 CF 60 ED 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001ED60CE17C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001ED60CF7210, 16 bytes long.
 Data: <&#184; &#206;`&#237;           > B8 1B CE 60 ED 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001ED60CF3810, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001ED60CF7E90, 16 bytes long.
 Data: <  &#206;`&#237;           > 90 1B CE 60 ED 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001ED60CF79E0, 16 bytes long.
 Data: <h &#206;`&#237;           > 68 1B CE 60 ED 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001ED60CF78A0, 16 bytes long.
 Data: <@ &#206;`&#237;           > 40 1B CE 60 ED 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001ED60CF7620, 16 bytes long.
 Data: <  &#206;`&#237;           > 18 1B CE 60 ED 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001ED60CF7D00, 16 bytes long.
 Data: <&#240; &#206;`&#237;           > F0 1A CE 60 ED 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001ED60CF7DF0, 16 bytes long.
 Data: <&#200; &#206;`&#237;           > C8 1A CE 60 ED 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001ED60CF3750, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001ED60CF7D50, 16 bytes long.
 Data: <&#160; &#206;`&#237;           > A0 1A CE 60 ED 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001ED60CE1AA0, 320 bytes long.
 Data: <P}&#207;`&#237;   P7&#207;`&#237;   > 50 7D CF 60 ED 01 00 00 50 37 CF 60 ED 01 00 00 
{273} normal block at 0x000001ED60CF7C10, 16 bytes long.
 Data: <&#176;"&#207;`&#237;           > B0 22 CF 60 ED 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001ED60CF7850, 16 bytes long.
 Data: < "&#207;`&#237;           > 88 22 CF 60 ED 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001ED60CF37B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001ED60CF7670, 16 bytes long.
 Data: <`"&#207;`&#237;           > 60 22 CF 60 ED 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001ED60CF3090, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001ED60CF73F0, 16 bytes long.
 Data: <&#168;!&#207;`&#237;           > A8 21 CF 60 ED 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001ED60CF7BC0, 16 bytes long.
 Data: < !&#207;`&#237;           > 80 21 CF 60 ED 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001ED60CF75D0, 16 bytes long.
 Data: <X!&#207;`&#237;           > 58 21 CF 60 ED 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001ED60CF7530, 16 bytes long.
 Data: <0!&#207;`&#237;           > 30 21 CF 60 ED 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001ED60CF7440, 16 bytes long.
 Data: < !&#207;`&#237;           > 08 21 CF 60 ED 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001ED60CF7800, 16 bytes long.
 Data: <&#224; &#207;`&#237;           > E0 20 CF 60 ED 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001ED60CF7E40, 16 bytes long.
 Data: <0 &#206;`&#237;           > 30 18 CE 60 ED 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001ED60CE1830, 40 bytes long.
 Data: <@~&#207;`&#237;   Pu&#181;b&#237;   > 40 7E CF 60 ED 01 00 00 50 75 B5 62 ED 01 00 00 
{259} normal block at 0x000001ED60CF7B70, 16 bytes long.
 Data: <&#192; &#207;`&#237;           > C0 20 CF 60 ED 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001ED60CF7300, 16 bytes long.
 Data: <  &#207;`&#237;           > 98 20 CF 60 ED 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001ED60CF38D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001ED60CF7990, 16 bytes long.
 Data: <p &#207;`&#237;           > 70 20 CF 60 ED 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001ED60CF2070, 992 bytes long.
 Data: < y&#207;`&#237;   &#208;8&#207;`&#237;   > 90 79 CF 60 ED 01 00 00 D0 38 CF 60 ED 01 00 00 
{91} normal block at 0x000001ED60CF3210, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001ED60CEF640, 16 bytes long.
 Data: < &#196;&#205;`&#237;           > 00 C4 CD 60 ED 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001ED60CDC400, 40 bytes long.
 Data: <@&#246;&#206;`&#237;    2&#207;`&#237;   > 40 F6 CE 60 ED 01 00 00 10 32 CF 60 ED 01 00 00 
{68} normal block at 0x000001ED60CF0220, 16 bytes long.
 Data: < &#234;&#147;&#217;&#247;           > 80 EA 93 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001ED60CEF5F0, 16 bytes long.
 Data: <@&#233;&#147;&#217;&#247;           > 40 E9 93 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001ED60CEFB40, 16 bytes long.
 Data: <&#248;W &#217;&#247;           > F8 57 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001ED60CF0400, 16 bytes long.
 Data: <&#216;W &#217;&#247;           > D8 57 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001ED60CEF780, 16 bytes long.
 Data: <P  &#217;&#247;           > 50 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001ED60CEF730, 16 bytes long.
 Data: <0  &#217;&#247;           > 30 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001ED60CEF8C0, 16 bytes long.
 Data: <&#224;  &#217;&#247;           > E0 02 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001ED60CEFC30, 16 bytes long.
 Data: <   &#217;&#247;           > 10 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001ED60CEFDC0, 16 bytes long.
 Data: <p  &#217;&#247;           > 70 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001ED60CEFFA0, 16 bytes long.
 Data: < &#192;&#142;&#217;&#247;           > 18 C0 8E D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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