Task 38600606

Name BACE_A05_A36_r0_3-QUICO_ATM_GAFF2_NAGL_BACE-3-6-RND3230_2
Workunit 31555285
Created 9 Apr 2026, 5:10:37 UTC
Sent 9 Apr 2026, 5:10:40 UTC
Report deadline 14 Apr 2026, 5:10:40 UTC
Received 10 Apr 2026, 7:16:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 621414
Run time 7 hours 32 min 28 sec
CPU time 7 hours 2 min 46 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,159.68 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 596.95 MB
Peak swap size 2.87 GB
Peak disk usage 3.04 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
01:45:00 (1276): wrapper (7.9.26016): starting
01:45:00 (1276): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A36_0.pdb
QB_A05_A36_0.xml
QB_A05_A36.inpcrd
QB_A05_A36_input.yaml
QB_A05_A36.pdb
QB_A05_A36.prmtop
QB_A05_A36_sys.xml
run.bat
run.sh
01:45:02 (1276): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:45:02 (1276): 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\6\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\6\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
09:15:58 (1276): C:/Windows/system32/cmd.exe exited; CPU time 25366.312500
09:15:58 (1276): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 348165009 bytes.
Dumping objects ->
{3835186} normal block at 0x000001D1D64B0D30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x000001D1D64B0B00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835164} normal block at 0x000001D1D64B0A20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835153} normal block at 0x000001D1D64B0CC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835142} normal block at 0x000001D1D64B1430, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835111} normal block at 0x000001D1D655E120, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835098} normal block at 0x000001D1D4979ED0, 8 bytes long.
 Data: <  &#149;&#212;&#209;   > 00 00 95 D4 D1 01 00 00 
{3833947} normal block at 0x000001D1D4979FC0, 8 bytes long.
 Data: <@dd&#214;&#209;   > 40 64 64 D6 D1 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001D1D4983A60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D1D496CFD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000001D1D4985090, 16 bytes long.
 Data: <X[ &#212;&#209;           > 58 5B 98 D4 D1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D1D4984EB0, 16 bytes long.
 Data: <0[ &#212;&#209;           > 30 5B 98 D4 D1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D1D4980D90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000001D1D4984A50, 16 bytes long.
 Data: < [ &#212;&#209;           > 08 5B 98 D4 D1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D1D4984A00, 16 bytes long.
 Data: <&#224;Z &#212;&#209;           > E0 5A 98 D4 D1 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D1D4984D20, 16 bytes long.
 Data: <&#184;Z &#212;&#209;           > B8 5A 98 D4 D1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D1D4985040, 16 bytes long.
 Data: < Z &#212;&#209;           > 90 5A 98 D4 D1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D1D497EDD0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x000001D1D4984E60, 16 bytes long.
 Data: <&#216;_&#150;&#212;&#209;           > D8 5F 96 D4 D1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D1D4980C10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000001D1D4984CD0, 16 bytes long.
 Data: <&#176;_&#150;&#212;&#209;           > B0 5F 96 D4 D1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D1D49849B0, 16 bytes long.
 Data: < _&#150;&#212;&#209;           > 88 5F 96 D4 D1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D1D4985680, 16 bytes long.
 Data: <`_&#150;&#212;&#209;           > 60 5F 96 D4 D1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D1D4985400, 16 bytes long.
 Data: <8_&#150;&#212;&#209;           > 38 5F 96 D4 D1 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D1D49857C0, 16 bytes long.
 Data: < _&#150;&#212;&#209;           > 10 5F 96 D4 D1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D1D4985630, 16 bytes long.
 Data: <&#232;^&#150;&#212;&#209;           > E8 5E 96 D4 D1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D1D4980430, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x000001D1D4985310, 16 bytes long.
 Data: <&#192;^&#150;&#212;&#209;           > C0 5E 96 D4 D1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D1D4965EC0, 320 bytes long.
 Data: < S &#212;&#209;   0  &#212;&#209;   > 10 53 98 D4 D1 01 00 00 30 04 98 D4 D1 01 00 00 
{269} normal block at 0x000001D1D4984E10, 16 bytes long.
 Data: <pZ &#212;&#209;           > 70 5A 98 D4 D1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D1D4985590, 16 bytes long.
 Data: <HZ &#212;&#209;           > 48 5A 98 D4 D1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D1D4980FD0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000001D1D4984DC0, 16 bytes long.
 Data: < Z &#212;&#209;           > 20 5A 98 D4 D1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D1D49803D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x000001D1D4984960, 16 bytes long.
 Data: <hY &#212;&#209;           > 68 59 98 D4 D1 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D1D49848C0, 16 bytes long.
 Data: <@Y &#212;&#209;           > 40 59 98 D4 D1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D1D4985720, 16 bytes long.
 Data: < Y &#212;&#209;           > 18 59 98 D4 D1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D1D4984FA0, 16 bytes long.
 Data: <&#240;X &#212;&#209;           > F0 58 98 D4 D1 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D1D49856D0, 16 bytes long.
 Data: <&#200;X &#212;&#209;           > C8 58 98 D4 D1 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D1D49853B0, 16 bytes long.
 Data: <&#160;X &#212;&#209;           > A0 58 98 D4 D1 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D1D4984C80, 16 bytes long.
 Data: < &#243;&#151;&#212;&#209;           > 10 F3 97 D4 D1 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D1D497F310, 40 bytes long.
 Data: < L &#212;&#209;    &#225;U&#214;&#209;   > 80 4C 98 D4 D1 01 00 00 20 E1 55 D6 D1 01 00 00 
{255} normal block at 0x000001D1D4984910, 16 bytes long.
 Data: < X &#212;&#209;           > 80 58 98 D4 D1 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001D1D4984C30, 16 bytes long.
 Data: <XX &#212;&#209;           > 58 58 98 D4 D1 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001D1D4980A30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000001D1D4985540, 16 bytes long.
 Data: <0X &#212;&#209;           > 30 58 98 D4 D1 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001D1D4985830, 992 bytes long.
 Data: <@U &#212;&#209;   0  &#212;&#209;   > 40 55 98 D4 D1 01 00 00 30 0A 98 D4 D1 01 00 00 
{87} normal block at 0x000001D1D4980EB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000001D1D497A740, 16 bytes long.
 Data: <0&#242;&#151;&#212;&#209;           > 30 F2 97 D4 D1 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001D1D497F230, 40 bytes long.
 Data: <@&#167;&#151;&#212;&#209;   &#176;  &#212;&#209;   > 40 A7 97 D4 D1 01 00 00 B0 0E 98 D4 D1 01 00 00 
{64} normal block at 0x000001D1D497A6F0, 16 bytes long.
 Data: < &#234;<&#149;&#246;           > 80 EA 3C 95 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D1D497A380, 16 bytes long.
 Data: <@&#233;<&#149;&#246;           > 40 E9 3C 95 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D1D497A9C0, 16 bytes long.
 Data: <&#248;W9&#149;&#246;           > F8 57 39 95 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D1D4979D40, 16 bytes long.
 Data: <&#216;W9&#149;&#246;           > D8 57 39 95 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D1D4979CF0, 16 bytes long.
 Data: <P 9&#149;&#246;           > 50 04 39 95 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D1D497AA10, 16 bytes long.
 Data: <0 9&#149;&#246;           > 30 04 39 95 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001D1D497A6A0, 16 bytes long.
 Data: <&#224; 9&#149;&#246;           > E0 02 39 95 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001D1D497A060, 16 bytes long.
 Data: <  9&#149;&#246;           > 10 04 39 95 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001D1D497A650, 16 bytes long.
 Data: <p 9&#149;&#246;           > 70 04 39 95 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001D1D4979E80, 16 bytes long.
 Data: < &#192;7&#149;&#246;           > 18 C0 37 95 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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