Task 38607216

Name CDK2_A07_A13_r0_2-QUICO_ATM_GAFF2_NAGL_CDK2-0-6-RND1861_1
Workunit 31560760
Created 14 Apr 2026, 8:50:29 UTC
Sent 14 Apr 2026, 8:55:09 UTC
Report deadline 19 Apr 2026, 8:55:09 UTC
Received 14 Apr 2026, 23:47:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 608298
Run time 4 hours 39 min 5 sec
CPU time 4 hours 38 min 8 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,507.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 807.56 MB
Peak swap size 10.07 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:08:18 (35484): wrapper (7.9.26016): starting
22:08:18 (35484): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A13_0.pdb
QB_A07_A13_0.xml
QB_A07_A13.inpcrd
QB_A07_A13_input.yaml
QB_A07_A13.pdb
QB_A07_A13.prmtop
QB_A07_A13_sys.xml
run.bat
run.sh
22:08:19 (35484): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:08:19 (35484): 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
02:46:40 (35484): C:/Windows/system32/cmd.exe exited; CPU time 16688.718750
02:46:40 (35484): called boinc_finish(0)
0 bytes in 0 Free Blocks.
766 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: 258979211 bytes.
Dumping objects ->
{3835589} normal block at 0x00000231761889F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835578} normal block at 0x00000231761886E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835567} normal block at 0x0000023176188520, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835556} normal block at 0x00000231761883D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835545} normal block at 0x0000023176188600, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835514} normal block at 0x0000023177F6C0A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835503} normal block at 0x0000023176174870, 255 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) : {3835500} normal block at 0x000002317617E3A0, 8 bytes long.
 Data: <   v1   > 00 00 13 76 31 02 00 00 
{3834716} normal block at 0x0000023176174AF0, 255 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 0x000002317617D900, 8 bytes long.
 Data: <0&#235;&#231;w1   > 30 EB E7 77 31 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000231761749B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000023176175BA0, 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 0x00000231761899C0, 16 bytes long.
 Data: < &#164; v1           > 88 A4 18 76 31 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000023176189B00, 16 bytes long.
 Data: <`&#164; v1           > 60 A4 18 76 31 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023176183500, 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 0x0000023176189290, 16 bytes long.
 Data: <8&#164; v1           > 38 A4 18 76 31 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023176189DD0, 16 bytes long.
 Data: < &#164; v1           > 10 A4 18 76 31 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000231761894C0, 16 bytes long.
 Data: <&#232;&#163; v1           > E8 A3 18 76 31 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023176189420, 16 bytes long.
 Data: <&#192;&#163; v1           > C0 A3 18 76 31 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000231761888A0, 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 0x0000023176189D80, 16 bytes long.
 Data: <&#184;; v1           > B8 3B 17 76 31 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023176182D80, 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 0x0000023176189790, 16 bytes long.
 Data: <&#144;; v1           > 90 3B 17 76 31 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023176189740, 16 bytes long.
 Data: <h; v1           > 68 3B 17 76 31 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023176189A60, 16 bytes long.
 Data: <@; v1           > 40 3B 17 76 31 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023176189330, 16 bytes long.
 Data: < ; v1           > 18 3B 17 76 31 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002317618A000, 16 bytes long.
 Data: <&#240;: v1           > F0 3A 17 76 31 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023176189FB0, 16 bytes long.
 Data: <&#200;: v1           > C8 3A 17 76 31 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000231761833E0, 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 0x0000023176189920, 16 bytes long.
 Data: <&#160;: v1           > A0 3A 17 76 31 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023176173AA0, 320 bytes long.
 Data: <   v1   &#224;3 v1   > 20 99 18 76 31 02 00 00 E0 33 18 76 31 02 00 00 
{275} normal block at 0x00000231761896F0, 16 bytes long.
 Data: <&#160;&#163; v1           > A0 A3 18 76 31 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000231761896A0, 16 bytes long.
 Data: <x&#163; v1           > 78 A3 18 76 31 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023176183020, 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 0x00000231761891A0, 16 bytes long.
 Data: <P&#163; v1           > 50 A3 18 76 31 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023176183440, 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 0x0000023176189BA0, 16 bytes long.
 Data: < &#162; v1           > 98 A2 18 76 31 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023176189A10, 16 bytes long.
 Data: <p&#162; v1           > 70 A2 18 76 31 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023176189830, 16 bytes long.
 Data: <H&#162; v1           > 48 A2 18 76 31 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023176189880, 16 bytes long.
 Data: < &#162; v1           > 20 A2 18 76 31 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002317618A050, 16 bytes long.
 Data: <&#248;&#161; v1           > F8 A1 18 76 31 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023176189650, 16 bytes long.
 Data: <&#208;&#161; v1           > D0 A1 18 76 31 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000231761897E0, 16 bytes long.
 Data: <P&#135; v1           > 50 87 18 76 31 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023176188750, 40 bytes long.
 Data: <&#224;&#151; v1   &#160;&#192;&#246;w1   > E0 97 18 76 31 02 00 00 A0 C0 F6 77 31 02 00 00 
{261} normal block at 0x000002317618A0F0, 16 bytes long.
 Data: <&#176;&#161; v1           > B0 A1 18 76 31 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023176189600, 16 bytes long.
 Data: < &#161; v1           > 88 A1 18 76 31 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023176182F00, 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 0x00000231761892E0, 16 bytes long.
 Data: <`&#161; v1           > 60 A1 18 76 31 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002317618A160, 992 bytes long.
 Data: <&#224;&#146; v1    / v1   > E0 92 18 76 31 02 00 00 00 2F 18 76 31 02 00 00 
{93} normal block at 0x00000231761839E0, 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 0x000002317617DAE0, 16 bytes long.
 Data: <&#192;H v1           > C0 48 18 76 31 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000231761848C0, 40 bytes long.
 Data: <&#224;&#218; v1   &#224;9 v1   > E0 DA 17 76 31 02 00 00 E0 39 18 76 31 02 00 00 
{70} normal block at 0x000002317617E710, 16 bytes long.
 Data: <&#128;&#234;J &#247;           > 80 EA 4A 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002317617D8B0, 16 bytes long.
 Data: <@&#233;J &#247;           > 40 E9 4A 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002317617E6C0, 16 bytes long.
 Data: <&#248;WG &#247;           > F8 57 47 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002317617DB80, 16 bytes long.
 Data: <&#216;WG &#247;           > D8 57 47 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002317617E670, 16 bytes long.
 Data: <P G &#247;           > 50 04 47 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002317617E620, 16 bytes long.
 Data: <0 G &#247;           > 30 04 47 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002317617E350, 16 bytes long.
 Data: <&#224; G &#247;           > E0 02 47 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002317617DC20, 16 bytes long.
 Data: <  G &#247;           > 10 04 47 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002317617E490, 16 bytes long.
 Data: <p G &#247;           > 70 04 47 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002317617E300, 16 bytes long.
 Data: < &#192;E &#247;           > 18 C0 45 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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