Task 38630113

Name cdk8_A31_A23_r0_5-QUICO_ATM_OpenFF23_NAGL_cdk8-3-6-RND6901_0
Workunit 31579459
Created 25 Apr 2026, 10:30:03 UTC
Sent 25 Apr 2026, 10:30:14 UTC
Report deadline 30 Apr 2026, 10:30:14 UTC
Received 25 Apr 2026, 15:35:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 646979
Run time 3 hours 47 min 3 sec
CPU time 3 hours 33 min 33 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,077.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 1,002.39 MB
Peak swap size 10.58 GB
Peak disk usage 3.27 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
20:46:06 (3300): wrapper (7.9.26016): starting
20:46:06 (3300): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A23_0.pdb
QB_A31_A23_0.xml
QB_A31_A23.inpcrd
QB_A31_A23_input.yaml
QB_A31_A23.pdb
QB_A31_A23.prmtop
QB_A31_A23_sys.xml
run.bat
run.sh
20:46:07 (3300): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:46:07 (3300): 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
00:32:27 (3300): C:/Windows/system32/cmd.exe exited; CPU time 12813.968750
00:32:27 (3300): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 219221293 bytes.
Dumping objects ->
{3835581} normal block at 0x000001D39C80BC00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835570} normal block at 0x000001D39C80C140, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835559} normal block at 0x000001D39A744740, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835548} normal block at 0x000001D39A744660, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835537} normal block at 0x000001D39A7444A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835506} normal block at 0x000001D39C855410, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835495} normal block at 0x000001D39C86C2D0, 100 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) : {3835492} normal block at 0x000001D39A73CBE0, 8 bytes long.
 Data: <  &#205; &#211;   > 00 00 CD 9A D3 01 00 00 
{3834767} normal block at 0x000001D39C86B790, 100 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834057} normal block at 0x000001D39A73CB40, 8 bytes long.
 Data: < :t &#211;   > 90 3A 74 9A D3 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001D39A730980, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001D39A72E060, 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 0x000001D39A7454F0, 16 bytes long.
 Data: < `t &#211;           > F8 60 74 9A D3 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D39A744FA0, 16 bytes long.
 Data: <&#208;`t &#211;           > D0 60 74 9A D3 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D39A741060, 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 0x000001D39A745360, 16 bytes long.
 Data: <&#168;`t &#211;           > A8 60 74 9A D3 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D39A745770, 16 bytes long.
 Data: < `t &#211;           > 80 60 74 9A D3 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D39A745A40, 16 bytes long.
 Data: <X`t &#211;           > 58 60 74 9A D3 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D39A745720, 16 bytes long.
 Data: <0`t &#211;           > 30 60 74 9A D3 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D39A7447B0, 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 0x000001D39A7459F0, 16 bytes long.
 Data: <H&#182;r &#211;           > 48 B6 72 9A D3 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D39A740460, 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 0x000001D39A745C70, 16 bytes long.
 Data: < &#182;r &#211;           > 20 B6 72 9A D3 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D39A745040, 16 bytes long.
 Data: < &#181;r &#211;           > F8 B5 72 9A D3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D39A744F50, 16 bytes long.
 Data: <&#208;&#181;r &#211;           > D0 B5 72 9A D3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D39A745310, 16 bytes long.
 Data: <&#168;&#181;r &#211;           > A8 B5 72 9A D3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D39A745450, 16 bytes long.
 Data: < &#181;r &#211;           > 80 B5 72 9A D3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D39A744FF0, 16 bytes long.
 Data: <X&#181;r &#211;           > 58 B5 72 9A D3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D39A740D00, 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 0x000001D39A744E10, 16 bytes long.
 Data: <0&#181;r &#211;           > 30 B5 72 9A D3 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D39A72B530, 320 bytes long.
 Data: < Nt &#211;     t &#211;   > 10 4E 74 9A D3 01 00 00 00 0D 74 9A D3 01 00 00 
{276} normal block at 0x000001D39A7454A0, 16 bytes long.
 Data: < `t &#211;           > 10 60 74 9A D3 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D39A745680, 16 bytes long.
 Data: < _t &#211;           > E8 5F 74 9A D3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D39A740340, 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 0x000001D39A745950, 16 bytes long.
 Data: <&#192;_t &#211;           > C0 5F 74 9A D3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D39A7405E0, 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 0x000001D39A745630, 16 bytes long.
 Data: < _t &#211;           > 08 5F 74 9A D3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D39A745220, 16 bytes long.
 Data: < ^t &#211;           > E0 5E 74 9A D3 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D39A744F00, 16 bytes long.
 Data: <&#184;^t &#211;           > B8 5E 74 9A D3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D39A745D10, 16 bytes long.
 Data: < ^t &#211;           > 90 5E 74 9A D3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D39A744EB0, 16 bytes long.
 Data: <h^t &#211;           > 68 5E 74 9A D3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D39A745090, 16 bytes long.
 Data: <@^t &#211;           > 40 5E 74 9A D3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D39A745860, 16 bytes long.
 Data: < Ht &#211;           > 20 48 74 9A D3 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D39A744820, 40 bytes long.
 Data: <`Xt &#211;    T  &#211;   > 60 58 74 9A D3 01 00 00 10 54 85 9C D3 01 00 00 
{262} normal block at 0x000001D39A744E60, 16 bytes long.
 Data: < ^t &#211;           > 20 5E 74 9A D3 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D39A7455E0, 16 bytes long.
 Data: < ]t &#211;           > F8 5D 74 9A D3 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D39A7409A0, 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 0x000001D39A745C20, 16 bytes long.
 Data: <&#208;]t &#211;           > D0 5D 74 9A D3 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D39A745DD0, 992 bytes long.
 Data: < \t &#211;    	t &#211;   > 20 5C 74 9A D3 01 00 00 A0 09 74 9A D3 01 00 00 
{94} normal block at 0x000001D39A740EE0, 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 0x000001D39A73D950, 16 bytes long.
 Data: <  r &#211;           > 90 F0 72 9A D3 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001D39A72F090, 40 bytes long.
 Data: <P&#217;s &#211;     t &#211;   > 50 D9 73 9A D3 01 00 00 E0 0E 74 9A D3 01 00 00 
{69} normal block at 0x000001D39A73CAF0, 16 bytes long.
 Data: <  &#213;             > 80 EA D5 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D39A73CE60, 16 bytes long.
 Data: <@ &#213;             > 40 E9 D5 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D39A73CFF0, 16 bytes long.
 Data: < W&#210;             > F8 57 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D39A73CB90, 16 bytes long.
 Data: <&#216;W&#210;             > D8 57 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D39A73D3B0, 16 bytes long.
 Data: <P &#210;             > 50 04 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D39A73CA50, 16 bytes long.
 Data: <0 &#210;             > 30 04 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D39A73D0E0, 16 bytes long.
 Data: <  &#210;             > E0 02 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D39A73D2C0, 16 bytes long.
 Data: <  &#210;             > 10 04 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D39A73CA00, 16 bytes long.
 Data: <p &#210;             > 70 04 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D39A73D540, 16 bytes long.
 Data: < &#192;&#208;             > 18 C0 D0 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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