Task 38628622

Name MCL1_RE_A34_A08_r0_5-QUICO_ATM_GAFF2_NAGL_MCL1_RE-2-6-RND6593_0
Workunit 31578233
Created 24 Apr 2026, 20:22:48 UTC
Sent 24 Apr 2026, 20:23:00 UTC
Report deadline 29 Apr 2026, 20:23:00 UTC
Received 25 Apr 2026, 3:29:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652229
Run time 1 hours 45 min 18 sec
CPU time 1 hours 42 min 16 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 562.57 MB
Peak swap size 9.73 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
03:44:11 (18656): wrapper (7.9.26016): starting
03:44:11 (18656): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A08_0.pdb
QB_A34_A08_0.xml
QB_A34_A08.inpcrd
QB_A34_A08_input.yaml
QB_A34_A08.pdb
QB_A34_A08.prmtop
QB_A34_A08_sys.xml
run.bat
run.sh
03:44:12 (18656): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:44:12 (18656): 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
05:28:51 (18656): C:/Windows/system32/cmd.exe exited; CPU time 6136.953125
05:28:51 (18656): 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: 79209877 bytes.
Dumping objects ->
{3835456} normal block at 0x000002942344BAF0, 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 0x0000029423426540, 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 0x0000029423426310, 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 0x0000029423426460, 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 0x00000294234264D0, 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 0x00000294250C5B30, 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 0x00000294250DFC90, 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 0x000002942341F1B0, 8 bytes long.
 Data: <  ~#&#148;   > 00 00 7E 23 94 02 00 00 
{3834649} normal block at 0x00000294250DFA80, 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 0x000002942341F390, 8 bytes long.
 Data: <&#240;U %&#148;   > F0 55 12 25 94 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000294234121A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000029423413FC0, 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 0x0000029423427110, 16 bytes long.
 Data: < ~B#&#148;           > 08 7E 42 23 94 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000029423427610, 16 bytes long.
 Data: <&#224;}B#&#148;           > E0 7D 42 23 94 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000029423422D90, 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 0x0000029423427A20, 16 bytes long.
 Data: <&#184;}B#&#148;           > B8 7D 42 23 94 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000029423427070, 16 bytes long.
 Data: < }B#&#148;           > 90 7D 42 23 94 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000294234275C0, 16 bytes long.
 Data: <h}B#&#148;           > 68 7D 42 23 94 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000294234272A0, 16 bytes long.
 Data: <@}B#&#148;           > 40 7D 42 23 94 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000294234268C0, 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 0x0000029423427980, 16 bytes long.
 Data: <&#216;!B#&#148;           > D8 21 42 23 94 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000029423422C10, 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 0x0000029423427020, 16 bytes long.
 Data: <&#176;!B#&#148;           > B0 21 42 23 94 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000294234277A0, 16 bytes long.
 Data: < !B#&#148;           > 88 21 42 23 94 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000029423427480, 16 bytes long.
 Data: <`!B#&#148;           > 60 21 42 23 94 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000294234270C0, 16 bytes long.
 Data: <8!B#&#148;           > 38 21 42 23 94 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000029423427660, 16 bytes long.
 Data: < !B#&#148;           > 10 21 42 23 94 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000029423426F80, 16 bytes long.
 Data: <&#232; B#&#148;           > E8 20 42 23 94 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000294234228B0, 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 0x0000029423426CB0, 16 bytes long.
 Data: <&#192; B#&#148;           > C0 20 42 23 94 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000294234220C0, 320 bytes long.
 Data: <&#176;lB#&#148;   &#176;(B#&#148;   > B0 6C 42 23 94 02 00 00 B0 28 42 23 94 02 00 00 
{274} normal block at 0x0000029423427750, 16 bytes long.
 Data: < }B#&#148;           > 20 7D 42 23 94 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000029423426DF0, 16 bytes long.
 Data: <&#248;|B#&#148;           > F8 7C 42 23 94 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000029423423210, 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 0x0000029423426F30, 16 bytes long.
 Data: <&#208;|B#&#148;           > D0 7C 42 23 94 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000029423422430, 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 0x0000029423427930, 16 bytes long.
 Data: < |B#&#148;           > 18 7C 42 23 94 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000029423426C10, 16 bytes long.
 Data: <&#240;{B#&#148;           > F0 7B 42 23 94 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000029423426B70, 16 bytes long.
 Data: <&#200;{B#&#148;           > C8 7B 42 23 94 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000294234274D0, 16 bytes long.
 Data: <&#160;{B#&#148;           > A0 7B 42 23 94 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000029423427430, 16 bytes long.
 Data: <x{B#&#148;           > 78 7B 42 23 94 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000029423427200, 16 bytes long.
 Data: <P{B#&#148;           > 50 7B 42 23 94 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000029423427340, 16 bytes long.
 Data: <&#176;eB#&#148;           > B0 65 42 23 94 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000294234265B0, 40 bytes long.
 Data: <@sB#&#148;   0[ %&#148;   > 40 73 42 23 94 02 00 00 30 5B 0C 25 94 02 00 00 
{260} normal block at 0x0000029423426C60, 16 bytes long.
 Data: <0{B#&#148;           > 30 7B 42 23 94 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000029423427250, 16 bytes long.
 Data: < {B#&#148;           > 08 7B 42 23 94 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000294234231B0, 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 0x00000294234273E0, 16 bytes long.
 Data: <&#224;zB#&#148;           > E0 7A 42 23 94 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000029423427AE0, 992 bytes long.
 Data: <&#224;sB#&#148;   &#176;1B#&#148;   > E0 73 42 23 94 02 00 00 B0 31 42 23 94 02 00 00 
{92} normal block at 0x0000029423422BB0, 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 0x000002942341EC10, 16 bytes long.
 Data: <&#176;&#251;@#&#148;           > B0 FB 40 23 94 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002942340FBB0, 40 bytes long.
 Data: < &#236;A#&#148;   &#176;+B#&#148;   > 10 EC 41 23 94 02 00 00 B0 2B 42 23 94 02 00 00 
{69} normal block at 0x000002942341F070, 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 0x000002942341EDF0, 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 0x000002942341EBC0, 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 0x000002942341EB20, 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 0x000002942341EF80, 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 0x000002942341F5C0, 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 0x000002942341F3E0, 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 0x000002942341F7A0, 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 0x000002942341F020, 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 0x000002942341EAD0, 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>
]]>


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