Task 38639779

Name shp2_A20_A18_r0_5-QUICO_ATM_GAFF2_NAGL_shp2-4-6-RND7468_1
Workunit 31587268
Created 1 May 2026, 1:11:36 UTC
Sent 1 May 2026, 1:11:41 UTC
Report deadline 6 May 2026, 1:11:41 UTC
Received 1 May 2026, 16:40:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618086
Run time 15 hours 27 min 16 sec
CPU time 14 hours 35 min 23 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,340.35 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 957.78 MB
Peak swap size 8.78 GB
Peak disk usage 3.24 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:14:33 (39344): wrapper (7.9.26016): starting
18:14:33 (39344): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A18_0.pdb
QB_A20_A18_0.xml
QB_A20_A18.inpcrd
QB_A20_A18_input.yaml
QB_A20_A18.pdb
QB_A20_A18.prmtop
QB_A20_A18_sys.xml
run.bat
run.sh
18:14:36 (39344): Library/usr/bin/tar.exe exited; CPU time 0.015625
18:14:36 (39344): 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
09:39:49 (39344): C:/Windows/system32/cmd.exe exited; CPU time 52523.765625
09:39:49 (39344): 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: 972536799 bytes.
Dumping objects ->
{3835456} normal block at 0x000001677CE55A30, 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 0x000001677CE559C0, 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 0x000001677CE55950, 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 0x000001677CE558E0, 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 0x000001677CE55870, 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 0x000001677EB68CA0, 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 0x000001677EB7FE10, 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 0x000001677CE4DC90, 8 bytes long.
 Data: <  &#222;|g   > 00 00 DE 7C 67 01 00 00 
{3834652} normal block at 0x000001677EB7FD60, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000001677CE4E140, 8 bytes long.
 Data: <`M&#229;|g   > 60 4D E5 7C 67 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001677CE51730, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001677CE46EC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001677CE561E0, 16 bytes long.
 Data: < r&#229;|g           > 98 72 E5 7C 67 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001677CE56190, 16 bytes long.
 Data: <pr&#229;|g           > 70 72 E5 7C 67 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001677CE4FC20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001677CE56A00, 16 bytes long.
 Data: <Hr&#229;|g           > 48 72 E5 7C 67 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001677CE56140, 16 bytes long.
 Data: < r&#229;|g           > 20 72 E5 7C 67 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001677CE560F0, 16 bytes long.
 Data: <&#248;q&#229;|g           > F8 71 E5 7C 67 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001677CE560A0, 16 bytes long.
 Data: <&#208;q&#229;|g           > D0 71 E5 7C 67 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001677CE556B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001677CE56910, 16 bytes long.
 Data: <&#248;&#245;&#228;|g           > F8 F5 E4 7C 67 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001677CE50400, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001677CE56B90, 16 bytes long.
 Data: <&#208;&#245;&#228;|g           > D0 F5 E4 7C 67 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001677CE56050, 16 bytes long.
 Data: <&#168;&#245;&#228;|g           > A8 F5 E4 7C 67 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001677CE56CD0, 16 bytes long.
 Data: < &#245;&#228;|g           > 80 F5 E4 7C 67 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001677CE56A50, 16 bytes long.
 Data: <X&#245;&#228;|g           > 58 F5 E4 7C 67 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001677CE56D70, 16 bytes long.
 Data: <0&#245;&#228;|g           > 30 F5 E4 7C 67 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001677CE56D20, 16 bytes long.
 Data: < &#245;&#228;|g           > 08 F5 E4 7C 67 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001677CE4FAA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001677CE56960, 16 bytes long.
 Data: <&#224;&#244;&#228;|g           > E0 F4 E4 7C 67 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001677CE4F4E0, 320 bytes long.
 Data: <`i&#229;|g   &#160;&#250;&#228;|g   > 60 69 E5 7C 67 01 00 00 A0 FA E4 7C 67 01 00 00 
{277} normal block at 0x000001677CE56E10, 16 bytes long.
 Data: <&#176;q&#229;|g           > B0 71 E5 7C 67 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001677CE56550, 16 bytes long.
 Data: < q&#229;|g           > 88 71 E5 7C 67 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001677CE4F980, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001677CE567D0, 16 bytes long.
 Data: <`q&#229;|g           > 60 71 E5 7C 67 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001677CE50280, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001677CE56DC0, 16 bytes long.
 Data: <&#168;p&#229;|g           > A8 70 E5 7C 67 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001677CE56500, 16 bytes long.
 Data: < p&#229;|g           > 80 70 E5 7C 67 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001677CE56F00, 16 bytes long.
 Data: <Xp&#229;|g           > 58 70 E5 7C 67 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001677CE56AF0, 16 bytes long.
 Data: <0p&#229;|g           > 30 70 E5 7C 67 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001677CE56C30, 16 bytes long.
 Data: < p&#229;|g           > 08 70 E5 7C 67 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001677CE56820, 16 bytes long.
 Data: <&#224;o&#229;|g           > E0 6F E5 7C 67 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001677CE56C80, 16 bytes long.
 Data: <&#160;Z&#229;|g           > A0 5A E5 7C 67 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001677CE55AA0, 40 bytes long.
 Data: < l&#229;|g   &#160;&#140;&#182;~g   > 80 6C E5 7C 67 01 00 00 A0 8C B6 7E 67 01 00 00 
{263} normal block at 0x000001677CE56000, 16 bytes long.
 Data: <&#192;o&#229;|g           > C0 6F E5 7C 67 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001677CE56EB0, 16 bytes long.
 Data: < o&#229;|g           > 98 6F E5 7C 67 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001677CE4F920, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001677CE56E60, 16 bytes long.
 Data: <po&#229;|g           > 70 6F E5 7C 67 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001677CE56F70, 992 bytes long.
 Data: <`n&#229;|g    &#249;&#228;|g   > 60 6E E5 7C 67 01 00 00 20 F9 E4 7C 67 01 00 00 
{95} normal block at 0x000001677CE50220, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001677CE4DDD0, 16 bytes long.
 Data: <&#176;&#238;&#227;|g           > B0 EE E3 7C 67 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001677CE3EEB0, 40 bytes long.
 Data: <&#208;&#221;&#228;|g     &#229;|g   > D0 DD E4 7C 67 01 00 00 20 02 E5 7C 67 01 00 00 
{72} normal block at 0x000001677CE4E230, 16 bytes long.
 Data: < &#234;FG&#246;           > 80 EA 46 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001677CE4E550, 16 bytes long.
 Data: <@&#233;FG&#246;           > 40 E9 46 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001677CE4DAB0, 16 bytes long.
 Data: <&#248;WCG&#246;           > F8 57 43 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001677CE4DA60, 16 bytes long.
 Data: <&#216;WCG&#246;           > D8 57 43 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001677CE4E000, 16 bytes long.
 Data: <P CG&#246;           > 50 04 43 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001677CE4DD30, 16 bytes long.
 Data: <0 CG&#246;           > 30 04 43 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001677CE4DFB0, 16 bytes long.
 Data: <&#224; CG&#246;           > E0 02 43 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001677CE4E370, 16 bytes long.
 Data: <  CG&#246;           > 10 04 43 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001677CE4DF60, 16 bytes long.
 Data: <p CG&#246;           > 70 04 43 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001677CE4DA10, 16 bytes long.
 Data: < &#192;AG&#246;           > 18 C0 41 47 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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