Task 38628838

Name cdk8_A31_A28_r0_1-QUICO_ATM_OpenFF23_NAGL_cdk8-4-6-RND9470_0
Workunit 31578416
Created 24 Apr 2026, 22:22:34 UTC
Sent 24 Apr 2026, 22:22:52 UTC
Report deadline 29 Apr 2026, 22:22:52 UTC
Received 25 Apr 2026, 7:17:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652229
Run time 3 hours 50 min 2 sec
CPU time 3 hours 50 min 2 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 59,039.52 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 10.48 GB
Peak disk usage 3.27 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
05:29:32 (10668): wrapper (7.9.26016): starting
05:29:32 (10668): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A28_0.pdb
QB_A31_A28_0.xml
QB_A31_A28.inpcrd
QB_A31_A28_input.yaml
QB_A31_A28.pdb
QB_A31_A28.prmtop
QB_A31_A28_sys.xml
run.bat
run.sh
05:29:33 (10668): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:29:33 (10668): 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
09:16:47 (10668): C:/Windows/system32/cmd.exe exited; CPU time 13802.187500
09:16:47 (10668): 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: 171233669 bytes.
Dumping objects ->
{3835456} normal block at 0x000001F5B8589F70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835445} normal block at 0x000001F5B68C5F20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835434} normal block at 0x000001F5B68C5EB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835423} normal block at 0x000001F5B68C5E40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835412} normal block at 0x000001F5B68C5D60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835381} normal block at 0x000001F5B8595990, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835370} normal block at 0x000001F5B85B0190, 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) : {3835367} normal block at 0x000001F5B68BDF20, 8 bytes long.
 Data: <  &#201;&#182;&#245;   > 00 00 C9 B6 F5 01 00 00 
{3834649} normal block at 0x000001F5B85AFAB0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001F5B68BE740, 8 bytes long.
 Data: <P&#215;&#138;&#182;&#245;   > 50 D7 8A B6 F5 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001F5B68B1CE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F5B68B3310, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001F5B68C68B0, 16 bytes long.
 Data: < v&#140;&#182;&#245;           > 98 76 8C B6 F5 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F5B68C6B30, 16 bytes long.
 Data: <pv&#140;&#182;&#245;           > 70 76 8C B6 F5 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F5B68C1E60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001F5B68C6F90, 16 bytes long.
 Data: <Hv&#140;&#182;&#245;           > 48 76 8C B6 F5 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F5B68C64F0, 16 bytes long.
 Data: < v&#140;&#182;&#245;           > 20 76 8C B6 F5 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F5B68C7030, 16 bytes long.
 Data: <&#248;u&#140;&#182;&#245;           > F8 75 8C B6 F5 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F5B68C6590, 16 bytes long.
 Data: <&#208;u&#140;&#182;&#245;           > D0 75 8C B6 F5 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F5B68C60E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001F5B68C6E50, 16 bytes long.
 Data: <&#200; &#140;&#182;&#245;           > C8 16 8C B6 F5 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F5B68C2520, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001F5B68C6950, 16 bytes long.
 Data: <&#160; &#140;&#182;&#245;           > A0 16 8C B6 F5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F5B68C64A0, 16 bytes long.
 Data: <x &#140;&#182;&#245;           > 78 16 8C B6 F5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F5B68C6450, 16 bytes long.
 Data: <P &#140;&#182;&#245;           > 50 16 8C B6 F5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F5B68C71C0, 16 bytes long.
 Data: <( &#140;&#182;&#245;           > 28 16 8C B6 F5 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F5B68C6860, 16 bytes long.
 Data: <  &#140;&#182;&#245;           > 00 16 8C B6 F5 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F5B68C66D0, 16 bytes long.
 Data: <&#216; &#140;&#182;&#245;           > D8 15 8C B6 F5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F5B68C1800, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001F5B68C6D10, 16 bytes long.
 Data: <&#176; &#140;&#182;&#245;           > B0 15 8C B6 F5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F5B68C15B0, 320 bytes long.
 Data: < m&#140;&#182;&#245;     &#140;&#182;&#245;   > 10 6D 8C B6 F5 01 00 00 00 18 8C B6 F5 01 00 00 
{274} normal block at 0x000001F5B68C6680, 16 bytes long.
 Data: <&#176;u&#140;&#182;&#245;           > B0 75 8C B6 F5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F5B68C69F0, 16 bytes long.
 Data: < u&#140;&#182;&#245;           > 88 75 8C B6 F5 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F5B68C2460, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001F5B68C6E00, 16 bytes long.
 Data: <`u&#140;&#182;&#245;           > 60 75 8C B6 F5 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F5B68C26A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001F5B68C6900, 16 bytes long.
 Data: <&#168;t&#140;&#182;&#245;           > A8 74 8C B6 F5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F5B68C69A0, 16 bytes long.
 Data: < t&#140;&#182;&#245;           > 80 74 8C B6 F5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F5B68C6F40, 16 bytes long.
 Data: <Xt&#140;&#182;&#245;           > 58 74 8C B6 F5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F5B68C6630, 16 bytes long.
 Data: <0t&#140;&#182;&#245;           > 30 74 8C B6 F5 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F5B68C70D0, 16 bytes long.
 Data: < t&#140;&#182;&#245;           > 08 74 8C B6 F5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F5B68C6770, 16 bytes long.
 Data: <&#224;s&#140;&#182;&#245;           > E0 73 8C B6 F5 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F5B68C6A90, 16 bytes long.
 Data: < _&#140;&#182;&#245;           > 90 5F 8C B6 F5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F5B68C5F90, 40 bytes long.
 Data: < j&#140;&#182;&#245;    YY&#184;&#245;   > 90 6A 8C B6 F5 01 00 00 90 59 59 B8 F5 01 00 00 
{260} normal block at 0x000001F5B68C63B0, 16 bytes long.
 Data: <&#192;s&#140;&#182;&#245;           > C0 73 8C B6 F5 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F5B68C6EF0, 16 bytes long.
 Data: < s&#140;&#182;&#245;           > 98 73 8C B6 F5 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F5B68C1920, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001F5B68C6EA0, 16 bytes long.
 Data: <ps&#140;&#182;&#245;           > 70 73 8C B6 F5 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001F5B68C7370, 992 bytes long.
 Data: <&#160;n&#140;&#182;&#245;     &#140;&#182;&#245;   > A0 6E 8C B6 F5 01 00 00 20 19 8C B6 F5 01 00 00 
{92} normal block at 0x000001F5B68C1E00, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001F5B68BDFC0, 16 bytes long.
 Data: <&#176;&#210;&#138;&#182;&#245;           > B0 D2 8A B6 F5 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001F5B68AD2B0, 40 bytes long.
 Data: <&#192;&#223;&#139;&#182;&#245;     &#140;&#182;&#245;   > C0 DF 8B B6 F5 01 00 00 00 1E 8C B6 F5 01 00 00 
{69} normal block at 0x000001F5B68BE3D0, 16 bytes long.
 Data: < &#234;l&#238;&#246;           > 80 EA 6C EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F5B68BE880, 16 bytes long.
 Data: <@&#233;l&#238;&#246;           > 40 E9 6C EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F5B68BE1A0, 16 bytes long.
 Data: <&#248;Wi&#238;&#246;           > F8 57 69 EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F5B68BEA60, 16 bytes long.
 Data: <&#216;Wi&#238;&#246;           > D8 57 69 EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F5B68BE150, 16 bytes long.
 Data: <P i&#238;&#246;           > 50 04 69 EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F5B68BEE20, 16 bytes long.
 Data: <0 i&#238;&#246;           > 30 04 69 EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F5B68BDED0, 16 bytes long.
 Data: <&#224; i&#238;&#246;           > E0 02 69 EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F5B68BE4C0, 16 bytes long.
 Data: <  i&#238;&#246;           > 10 04 69 EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F5B68BED80, 16 bytes long.
 Data: <p i&#238;&#246;           > 70 04 69 EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F5B68BE6F0, 16 bytes long.
 Data: < &#192;g&#238;&#246;           > 18 C0 67 EE F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra