Task 38629290

Name cdk8_A31_A25_r0_3-QUICO_ATM_OpenFF23_NAGL_cdk8-2-6-RND1202_0
Workunit 31578786
Created 25 Apr 2026, 2:46:52 UTC
Sent 25 Apr 2026, 2:46:54 UTC
Report deadline 30 Apr 2026, 2:46:54 UTC
Received 25 Apr 2026, 20:07:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 637164
Run time 5 hours 18 min 16 sec
CPU time 5 hours 18 min 16 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 25.52 GB
Peak disk usage 3.27 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
10:01:50 (193552): wrapper (7.9.26016): starting
10:01:50 (193552): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A25_0.pdb
QB_A31_A25_0.xml
QB_A31_A25.inpcrd
QB_A31_A25_input.yaml
QB_A31_A25.pdb
QB_A31_A25.prmtop
QB_A31_A25_sys.xml
run.bat
run.sh
10:01:52 (193552): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:01:52 (193552): 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
15:06:44 (193552): C:/Windows/system32/cmd.exe exited; CPU time 19096.031250
15:06:44 (193552): 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: 475864845 bytes.
Dumping objects ->
{3835319} normal block at 0x0000020827227620, 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 0x0000020827227F50, 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 0x0000020827227690, 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 0x0000020827227C40, 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 0x0000020827227460, 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 0x0000020827263B40, 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 0x00000208271EE460, 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 0x00000208252BDDE0, 8 bytes long.
 Data: <  &%    > 00 00 26 25 08 02 00 00 
{3834578} normal block at 0x00000208271EE5C0, 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 0x00000208252BD8E0, 8 bytes long.
 Data: <&#160;H&'    > A0 48 26 27 08 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000208252B1290, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000208252B1F90, 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 0x00000208252C6190, 16 bytes long.
 Data: <  ,%            > 98 07 2C 25 08 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000208252C6BE0, 16 bytes long.
 Data: <p ,%            > 70 07 2C 25 08 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000208252C10F0, 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 0x00000208252C6050, 16 bytes long.
 Data: <H ,%            > 48 07 2C 25 08 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000208252C6910, 16 bytes long.
 Data: <  ,%            > 20 07 2C 25 08 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000208252C6C30, 16 bytes long.
 Data: <&#248; ,%            > F8 06 2C 25 08 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000208252C6640, 16 bytes long.
 Data: <&#208; ,%            > D0 06 2C 25 08 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000208252C4410, 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 0x00000208252C6410, 16 bytes long.
 Data: <&#168;	,%            > A8 09 2C 25 08 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000208252C1090, 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 0x00000208252C5FB0, 16 bytes long.
 Data: < 	,%            > 80 09 2C 25 08 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000208252C5CE0, 16 bytes long.
 Data: <X	,%            > 58 09 2C 25 08 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000208252C5F60, 16 bytes long.
 Data: <0	,%            > 30 09 2C 25 08 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000208252C5F10, 16 bytes long.
 Data: < 	,%            > 08 09 2C 25 08 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000208252C6460, 16 bytes long.
 Data: <&#224; ,%            > E0 08 2C 25 08 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000208252C63C0, 16 bytes long.
 Data: <&#184; ,%            > B8 08 2C 25 08 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000208252C1150, 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 0x00000208252C68C0, 16 bytes long.
 Data: <  ,%            > 90 08 2C 25 08 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000208252C0890, 320 bytes long.
 Data: <&#192;h,%    P ,%    > C0 68 2C 25 08 02 00 00 50 11 2C 25 08 02 00 00 
{276} normal block at 0x00000208252C6B90, 16 bytes long.
 Data: <&#176; ,%            > B0 06 2C 25 08 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000208252C62D0, 16 bytes long.
 Data: <  ,%            > 88 06 2C 25 08 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000208252C1630, 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 0x00000208252C6AF0, 16 bytes long.
 Data: <` ,%            > 60 06 2C 25 08 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000208252C1270, 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 0x00000208252C60F0, 16 bytes long.
 Data: <&#168; ,%            > A8 05 2C 25 08 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000208252C65F0, 16 bytes long.
 Data: <  ,%            > 80 05 2C 25 08 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000208252C69B0, 16 bytes long.
 Data: <X ,%            > 58 05 2C 25 08 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000208252C6960, 16 bytes long.
 Data: <0 ,%            > 30 05 2C 25 08 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000208252C6B40, 16 bytes long.
 Data: <  ,%            > 08 05 2C 25 08 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000208252C5E70, 16 bytes long.
 Data: <&#224; ,%            > E0 04 2C 25 08 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000208252C6A50, 16 bytes long.
 Data: < G,%            > 90 47 2C 25 08 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000208252C4790, 40 bytes long.
 Data: <Pj,%    @;&'    > 50 6A 2C 25 08 02 00 00 40 3B 26 27 08 02 00 00 
{262} normal block at 0x00000208252C6500, 16 bytes long.
 Data: <&#192; ,%            > C0 04 2C 25 08 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000208252C60A0, 16 bytes long.
 Data: <  ,%            > 98 04 2C 25 08 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000208252C1990, 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 0x00000208252C5EC0, 16 bytes long.
 Data: <p ,%            > 70 04 2C 25 08 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000208252C0470, 992 bytes long.
 Data: <&#192;^,%      ,%    > C0 5E 2C 25 08 02 00 00 90 19 2C 25 08 02 00 00 
{94} normal block at 0x00000208252C0FD0, 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 0x00000208252BD1B0, 16 bytes long.
 Data: <PB,%            > 50 42 2C 25 08 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000208252C4250, 40 bytes long.
 Data: <&#176;&#209;+%    &#208; ,%    > B0 D1 2B 25 08 02 00 00 D0 0F 2C 25 08 02 00 00 
{71} normal block at 0x00000208252BE010, 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 0x00000208252BD840, 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 0x00000208252BD930, 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 0x00000208252BDB10, 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 0x00000208252BD6B0, 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 0x00000208252BD700, 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 0x00000208252BD7F0, 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 0x00000208252BD110, 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 0x00000208252BD660, 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 0x00000208252BDD40, 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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