Task 38627357

Name cdk8_A22_A26_r0_1-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND6235_0
Workunit 31577351
Created 24 Apr 2026, 11:47:20 UTC
Sent 24 Apr 2026, 12:11:16 UTC
Report deadline 29 Apr 2026, 12:11:16 UTC
Received 25 Apr 2026, 6:11:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 631341
Run time 7 hours 10 min 20 sec
CPU time 7 hours 10 min 20 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,151.46 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 981.10 MB
Peak swap size 14.83 GB
Peak disk usage 3.92 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
01:18:49 (21044): wrapper (7.9.26016): starting
01:18:49 (21044): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A26_0.pdb
QB_A22_A26_0.xml
QB_A22_A26.inpcrd
QB_A22_A26_input.yaml
QB_A22_A26.pdb
QB_A22_A26.prmtop
QB_A22_A26_sys.xml
run.bat
run.sh
01:18:52 (21044): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:18:52 (21044): 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_GPUGRID\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_GPUGRID\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
08:11:22 (21044): C:/Windows/system32/cmd.exe exited; CPU time 25820.203125
08:11:22 (21044): called boinc_finish(0)
0 bytes in 0 Free Blocks.
632 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: 360778173 bytes.
Dumping objects ->
{3835304} normal block at 0x00000209372B90E0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835293} normal block at 0x00000209354254E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835282} normal block at 0x0000020935425400, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835271} normal block at 0x0000020935425550, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835260} normal block at 0x0000020935425320, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835229} normal block at 0x00000209372B9460, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x000002093544A170, 180 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) : {3835215} normal block at 0x000002093541DD20, 8 bytes long.
 Data: <  =5	   > 00 00 3D 35 09 02 00 00 
{3834590} normal block at 0x000002093544A440, 180 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 0x000002093541E3B0, 8 bytes long.
 Data: <&#192;O17	   > C0 4F 31 37 09 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000209354111D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000209354121D0, 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 0x00000209354267A0, 16 bytes long.
 Data: < rB5	           > 18 72 42 35 09 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000209354262F0, 16 bytes long.
 Data: <&#240;qB5	           > F0 71 42 35 09 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000209354202C0, 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 0x0000020935426E30, 16 bytes long.
 Data: <&#200;qB5	           > C8 71 42 35 09 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020935426CF0, 16 bytes long.
 Data: <&#160;qB5	           > A0 71 42 35 09 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020935426B60, 16 bytes long.
 Data: <xqB5	           > 78 71 42 35 09 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020935425F80, 16 bytes long.
 Data: <PqB5	           > 50 71 42 35 09 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020935425630, 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 0x0000020935426B10, 16 bytes long.
 Data: <x&#200;@5	           > 78 C8 40 35 09 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002093541FC60, 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 0x0000020935426A70, 16 bytes long.
 Data: <P&#200;@5	           > 50 C8 40 35 09 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020935426AC0, 16 bytes long.
 Data: <(&#200;@5	           > 28 C8 40 35 09 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020935426200, 16 bytes long.
 Data: < &#200;@5	           > 00 C8 40 35 09 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000209354261B0, 16 bytes long.
 Data: <&#216;&#199;@5	           > D8 C7 40 35 09 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020935426980, 16 bytes long.
 Data: <&#176;&#199;@5	           > B0 C7 40 35 09 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020935426610, 16 bytes long.
 Data: < &#199;@5	           > 88 C7 40 35 09 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020935420380, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{276} normal block at 0x0000020935426160, 16 bytes long.
 Data: <`&#199;@5	           > 60 C7 40 35 09 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002093540C760, 320 bytes long.
 Data: <`aB5	     B5	   > 60 61 42 35 09 02 00 00 80 03 42 35 09 02 00 00 
{274} normal block at 0x00000209354269D0, 16 bytes long.
 Data: <0qB5	           > 30 71 42 35 09 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000209354262A0, 16 bytes long.
 Data: < qB5	           > 08 71 42 35 09 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000209354201A0, 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 0x0000020935426E80, 16 bytes long.
 Data: <&#224;pB5	           > E0 70 42 35 09 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002093541F960, 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 0x0000020935426070, 16 bytes long.
 Data: <(pB5	           > 28 70 42 35 09 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000209354264D0, 16 bytes long.
 Data: < pB5	           > 00 70 42 35 09 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020935426C00, 16 bytes long.
 Data: <&#216;oB5	           > D8 6F 42 35 09 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000209354266B0, 16 bytes long.
 Data: <&#176;oB5	           > B0 6F 42 35 09 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020935426BB0, 16 bytes long.
 Data: < oB5	           > 88 6F 42 35 09 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020935425FD0, 16 bytes long.
 Data: <`oB5	           > 60 6F 42 35 09 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020935426480, 16 bytes long.
 Data: < ZB5	           > 20 5A 42 35 09 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020935425A20, 40 bytes long.
 Data: < dB5	   `&#148;+7	   > 80 64 42 35 09 02 00 00 60 94 2B 37 09 02 00 00 
{260} normal block at 0x0000020935426A20, 16 bytes long.
 Data: <@oB5	           > 40 6F 42 35 09 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000209354268E0, 16 bytes long.
 Data: < oB5	           > 18 6F 42 35 09 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002093541F840, 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 0x0000020935425F30, 16 bytes long.
 Data: <&#240;nB5	           > F0 6E 42 35 09 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000020935426EF0, 992 bytes long.
 Data: <0_B5	   @&#248;A5	   > 30 5F 42 35 09 02 00 00 40 F8 41 35 09 02 00 00 
{92} normal block at 0x000002093541FF00, 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 0x000002093541D910, 16 bytes long.
 Data: <&#240;&#240;@5	           > F0 F0 40 35 09 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002093540F0F0, 40 bytes long.
 Data: < &#217;A5	     A5	   > 10 D9 41 35 09 02 00 00 00 FF 41 35 09 02 00 00 
{69} normal block at 0x000002093541E1D0, 16 bytes long.
 Data: < &#234;+A&#246;           > 80 EA 2B 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002093541D870, 16 bytes long.
 Data: <@&#233;+A&#246;           > 40 E9 2B 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002093541E180, 16 bytes long.
 Data: <&#248;W(A&#246;           > F8 57 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002093541E130, 16 bytes long.
 Data: <&#216;W(A&#246;           > D8 57 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002093541E0E0, 16 bytes long.
 Data: <P (A&#246;           > 50 04 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002093541D820, 16 bytes long.
 Data: <0 (A&#246;           > 30 04 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002093541D7D0, 16 bytes long.
 Data: <&#224; (A&#246;           > E0 02 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002093541DFA0, 16 bytes long.
 Data: <  (A&#246;           > 10 04 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002093541DBE0, 16 bytes long.
 Data: <p (A&#246;           > 70 04 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002093541E090, 16 bytes long.
 Data: < &#192;&A&#246;           > 18 C0 26 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra