Task 38630835

Name cdk8_A10_A17_r0_5-QUICO_ATM_GAFF2_NAGL_cdk8-1-6-RND4700_0
Workunit 31580031
Created 25 Apr 2026, 16:48:56 UTC
Sent 25 Apr 2026, 16:49:01 UTC
Report deadline 30 Apr 2026, 16:49:01 UTC
Received 26 Apr 2026, 8:59:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 637164
Run time 5 hours 20 min 7 sec
CPU time 5 hours 20 min 7 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,359.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 1.02 GB
Peak swap size 25.53 GB
Peak disk usage 3.27 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
22:51:06 (191404): wrapper (7.9.26016): starting
22:51:06 (191404): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A17_0.pdb
QB_A10_A17_0.xml
QB_A10_A17.inpcrd
QB_A10_A17_input.yaml
QB_A10_A17.pdb
QB_A10_A17.prmtop
QB_A10_A17_sys.xml
run.bat
run.sh
22:51:08 (191404): Library/usr/bin/tar.exe exited; CPU time 0.015625
22:51:08 (191404): 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
03:58:27 (191404): C:/Windows/system32/cmd.exe exited; CPU time 19207.812500
03:58:27 (191404): 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: 477402403 bytes.
Dumping objects ->
{3835319} normal block at 0x0000029776927460, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835308} normal block at 0x0000029776927E00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835297} normal block at 0x0000029776927CB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835286} normal block at 0x0000029776927850, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835275} normal block at 0x00000297769275B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835244} normal block at 0x0000029776964040, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x00000297768EE250, 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) : {3835230} normal block at 0x000002977492D390, 8 bytes long.
 Data: <  &#237;t&#151;   > 00 00 ED 74 97 02 00 00 
{3834578} normal block at 0x00000297768EEEB0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000002977492D8E0, 8 bytes long.
 Data: <&#160;H&#150;v&#151;   > A0 48 96 76 97 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000297749209D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000029774922650, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x00000297749367D0, 16 bytes long.
 Data: <  &#147;t&#151;           > 98 07 93 74 97 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000297749362D0, 16 bytes long.
 Data: <p &#147;t&#151;           > 70 07 93 74 97 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000029774930BB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000029774936780, 16 bytes long.
 Data: <H &#147;t&#151;           > 48 07 93 74 97 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000029774936460, 16 bytes long.
 Data: <  &#147;t&#151;           > 20 07 93 74 97 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000297749365F0, 16 bytes long.
 Data: <&#248; &#147;t&#151;           > F8 06 93 74 97 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000029774936910, 16 bytes long.
 Data: <&#208; &#147;t&#151;           > D0 06 93 74 97 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000297749344F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000029774936230, 16 bytes long.
 Data: <&#168;	&#147;t&#151;           > A8 09 93 74 97 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000029774930FD0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x00000297749366E0, 16 bytes long.
 Data: < 	&#147;t&#151;           > 80 09 93 74 97 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000029774936730, 16 bytes long.
 Data: <X	&#147;t&#151;           > 58 09 93 74 97 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000029774936410, 16 bytes long.
 Data: <0	&#147;t&#151;           > 30 09 93 74 97 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000297749369B0, 16 bytes long.
 Data: < 	&#147;t&#151;           > 08 09 93 74 97 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000029774936190, 16 bytes long.
 Data: <&#224; &#147;t&#151;           > E0 08 93 74 97 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000029774936AF0, 16 bytes long.
 Data: <&#184; &#147;t&#151;           > B8 08 93 74 97 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000029774930F70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000029774936140, 16 bytes long.
 Data: <  &#147;t&#151;           > 90 08 93 74 97 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000029774930890, 320 bytes long.
 Data: <@a&#147;t&#151;   p &#147;t&#151;   > 40 61 93 74 97 02 00 00 70 0F 93 74 97 02 00 00 
{276} normal block at 0x00000297749360F0, 16 bytes long.
 Data: <&#176; &#147;t&#151;           > B0 06 93 74 97 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000029774936000, 16 bytes long.
 Data: <  &#147;t&#151;           > 88 06 93 74 97 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000029774931750, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x00000297749363C0, 16 bytes long.
 Data: <` &#147;t&#151;           > 60 06 93 74 97 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000029774931330, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x00000297749368C0, 16 bytes long.
 Data: <&#168; &#147;t&#151;           > A8 05 93 74 97 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000029774936370, 16 bytes long.
 Data: <  &#147;t&#151;           > 80 05 93 74 97 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000029774936AA0, 16 bytes long.
 Data: <X &#147;t&#151;           > 58 05 93 74 97 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000029774936550, 16 bytes long.
 Data: <0 &#147;t&#151;           > 30 05 93 74 97 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000029774936640, 16 bytes long.
 Data: <  &#147;t&#151;           > 08 05 93 74 97 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000029774936280, 16 bytes long.
 Data: <&#224; &#147;t&#151;           > E0 04 93 74 97 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000297749361E0, 16 bytes long.
 Data: < G&#147;t&#151;           > 20 47 93 74 97 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000029774934720, 40 bytes long.
 Data: <&#224;a&#147;t&#151;   @@&#150;v&#151;   > E0 61 93 74 97 02 00 00 40 40 96 76 97 02 00 00 
{262} normal block at 0x00000297749360A0, 16 bytes long.
 Data: <&#192; &#147;t&#151;           > C0 04 93 74 97 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000029774935FB0, 16 bytes long.
 Data: <  &#147;t&#151;           > 98 04 93 74 97 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000297749318D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000029774936870, 16 bytes long.
 Data: <p &#147;t&#151;           > 70 04 93 74 97 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000029774930470, 992 bytes long.
 Data: <ph&#147;t&#151;   &#208; &#147;t&#151;   > 70 68 93 74 97 02 00 00 D0 18 93 74 97 02 00 00 
{94} normal block at 0x0000029774930F10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000002977492D5C0, 16 bytes long.
 Data: < D&#147;t&#151;           > 10 44 93 74 97 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000029774934410, 40 bytes long.
 Data: <&#192;&#213;&#146;t&#151;     &#147;t&#151;   > C0 D5 92 74 97 02 00 00 10 0F 93 74 97 02 00 00 
{71} normal block at 0x000002977492D4D0, 16 bytes long.
 Data: < &#234;kg&#246;           > 80 EA 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002977492DE30, 16 bytes long.
 Data: <@&#233;kg&#246;           > 40 E9 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002977492DCF0, 16 bytes long.
 Data: <&#248;Whg&#246;           > F8 57 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002977492D840, 16 bytes long.
 Data: <&#216;Whg&#246;           > D8 57 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002977492D520, 16 bytes long.
 Data: <P hg&#246;           > 50 04 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002977492D7A0, 16 bytes long.
 Data: <0 hg&#246;           > 30 04 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002977492D6B0, 16 bytes long.
 Data: <&#224; hg&#246;           > E0 02 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002977492DDE0, 16 bytes long.
 Data: <  hg&#246;           > 10 04 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002977492D930, 16 bytes long.
 Data: <p hg&#246;           > 70 04 68 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002977492D2A0, 16 bytes long.
 Data: < &#192;fg&#246;           > 18 C0 66 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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