Task 38626793

Name MCL1_A35_A06_r0_3-QUICO_ATM_OpenFF_MCL1-3-6-RND6762_0
Workunit 31576838
Created 24 Apr 2026, 10:16:54 UTC
Sent 24 Apr 2026, 10:16:59 UTC
Report deadline 29 Apr 2026, 10:16:59 UTC
Received 24 Apr 2026, 20:20:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613630
Run time 3 hours 35 min
CPU time 2 hours 59 min 21 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 53,036.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 499.13 MB
Peak swap size 6.91 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
09:46:01 (25156): wrapper (7.9.26016): starting
09:46:01 (25156): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A35_A06_0.pdb
QB_A35_A06_0.xml
QB_A35_A06.inpcrd
QB_A35_A06_input.yaml
QB_A35_A06.pdb
QB_A35_A06.prmtop
QB_A35_A06_sys.xml
run.bat
run.sh
09:46:02 (25156): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:46:02 (25156): 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\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\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
13:20:09 (25156): C:/Windows/system32/cmd.exe exited; CPU time 10761.359375
13:20:09 (25156): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 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: 190974773 bytes.
Dumping objects ->
{3835649} normal block at 0x000001E26739DFC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835638} normal block at 0x000001E265676270, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835627} normal block at 0x000001E265675E80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835616} normal block at 0x000001E265676190, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835605} normal block at 0x000001E265675E10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835574} normal block at 0x000001E2673EC000, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835563} normal block at 0x000001E267446E30, 155 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) : {3835560} normal block at 0x000001E26566E630, 8 bytes long.
 Data: <  &#174;e&#226;   > 00 00 AE 65 E2 01 00 00 
{3834734} normal block at 0x000001E267447450, 155 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 0x000001E26566F080, 8 bytes long.
 Data: <&#224;=Gg&#226;   > E0 3D 47 67 E2 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001E265660F90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001E265661BC0, 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 0x000001E2656777A0, 16 bytes long.
 Data: <8{ge&#226;           > 38 7B 67 65 E2 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001E2656772A0, 16 bytes long.
 Data: < {ge&#226;           > 10 7B 67 65 E2 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E265670DA0, 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 0x000001E265677340, 16 bytes long.
 Data: <&#232;zge&#226;           > E8 7A 67 65 E2 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E265676EE0, 16 bytes long.
 Data: <&#192;zge&#226;           > C0 7A 67 65 E2 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E265676E90, 16 bytes long.
 Data: < zge&#226;           > 98 7A 67 65 E2 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E265677160, 16 bytes long.
 Data: <pzge&#226;           > 70 7A 67 65 E2 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E265676510, 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 0x000001E265676E40, 16 bytes long.
 Data: <x+fe&#226;           > 78 2B 66 65 E2 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E2656707A0, 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 0x000001E265676DA0, 16 bytes long.
 Data: <P+fe&#226;           > 50 2B 66 65 E2 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E2656768F0, 16 bytes long.
 Data: <(+fe&#226;           > 28 2B 66 65 E2 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E265677250, 16 bytes long.
 Data: < +fe&#226;           > 00 2B 66 65 E2 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E265677750, 16 bytes long.
 Data: <&#216;*fe&#226;           > D8 2A 66 65 E2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E265677200, 16 bytes long.
 Data: <&#176;*fe&#226;           > B0 2A 66 65 E2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E265676AD0, 16 bytes long.
 Data: < *fe&#226;           > 88 2A 66 65 E2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E265671160, 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 0x000001E265677700, 16 bytes long.
 Data: <`*fe&#226;           > 60 2A 66 65 E2 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E265662A60, 320 bytes long.
 Data: < wge&#226;   ` ge&#226;   > 00 77 67 65 E2 01 00 00 60 11 67 65 E2 01 00 00 
{277} normal block at 0x000001E265677110, 16 bytes long.
 Data: <Pzge&#226;           > 50 7A 67 65 E2 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E265676A80, 16 bytes long.
 Data: <(zge&#226;           > 28 7A 67 65 E2 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E265671100, 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 0x000001E2656774D0, 16 bytes long.
 Data: < zge&#226;           > 00 7A 67 65 E2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E265670EC0, 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 0x000001E265677390, 16 bytes long.
 Data: <Hyge&#226;           > 48 79 67 65 E2 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E265677520, 16 bytes long.
 Data: < yge&#226;           > 20 79 67 65 E2 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E2656771B0, 16 bytes long.
 Data: <&#248;xge&#226;           > F8 78 67 65 E2 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E265676A30, 16 bytes long.
 Data: <&#208;xge&#226;           > D0 78 67 65 E2 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E265677480, 16 bytes long.
 Data: <&#168;xge&#226;           > A8 78 67 65 E2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E2656773E0, 16 bytes long.
 Data: < xge&#226;           > 80 78 67 65 E2 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E265676C60, 16 bytes long.
 Data: <&#224;bge&#226;           > E0 62 67 65 E2 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E2656762E0, 40 bytes long.
 Data: <`lge&#226;    &#192;>g&#226;   > 60 6C 67 65 E2 01 00 00 00 C0 3E 67 E2 01 00 00 
{263} normal block at 0x000001E2656770C0, 16 bytes long.
 Data: <`xge&#226;           > 60 78 67 65 E2 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E265676990, 16 bytes long.
 Data: <8xge&#226;           > 38 78 67 65 E2 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E265670620, 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 0x000001E265676F80, 16 bytes long.
 Data: < xge&#226;           > 10 78 67 65 E2 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E265677810, 992 bytes long.
 Data: < oge&#226;     ge&#226;   > 80 6F 67 65 E2 01 00 00 20 06 67 65 E2 01 00 00 
{95} normal block at 0x000001E265670920, 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 0x000001E26566E5E0, 16 bytes long.
 Data: <&#160;&#230;ee&#226;           > A0 E6 65 65 E2 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001E26565E6A0, 40 bytes long.
 Data: <&#224;&#229;fe&#226;    	ge&#226;   > E0 E5 66 65 E2 01 00 00 20 09 67 65 E2 01 00 00 
{72} normal block at 0x000001E26566E540, 16 bytes long.
 Data: < &#234;{&#229;&#246;           > 80 EA 7B E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001E26566E3B0, 16 bytes long.
 Data: <@&#233;{&#229;&#246;           > 40 E9 7B E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001E26566E950, 16 bytes long.
 Data: <&#248;Wx&#229;&#246;           > F8 57 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E26566E770, 16 bytes long.
 Data: <&#216;Wx&#229;&#246;           > D8 57 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E26566EB80, 16 bytes long.
 Data: <P x&#229;&#246;           > 50 04 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E26566F030, 16 bytes long.
 Data: <0 x&#229;&#246;           > 30 04 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E26566E860, 16 bytes long.
 Data: <&#224; x&#229;&#246;           > E0 02 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E26566ED10, 16 bytes long.
 Data: <  x&#229;&#246;           > 10 04 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E26566E4F0, 16 bytes long.
 Data: <p x&#229;&#246;           > 70 04 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E26566E720, 16 bytes long.
 Data: < &#192;v&#229;&#246;           > 18 C0 76 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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