Task 38622471

Name MCL1_A35_A29_r0_2-QUICO_ATM_OpenFF_MCL1-5-6-RND3320_2
Workunit 31570904
Created 20 Apr 2026, 18:34:59 UTC
Sent 20 Apr 2026, 18:35:04 UTC
Report deadline 25 Apr 2026, 18:35:04 UTC
Received 21 Apr 2026, 2:44:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629577
Run time 1 hours 39 min 36 sec
CPU time 1 hours 32 min 13 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 53,463.85 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 503.61 MB
Peak swap size 9.65 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
21:05:27 (51124): wrapper (7.9.26016): starting
21:05:27 (51124): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A35_A29_0.pdb
QB_A35_A29_0.xml
QB_A35_A29.inpcrd
QB_A35_A29_input.yaml
QB_A35_A29.pdb
QB_A35_A29.prmtop
QB_A35_A29_sys.xml
run.bat
run.sh
21:05:28 (51124): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:05:28 (51124): 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
22:44:27 (51124): C:/Windows/system32/cmd.exe exited; CPU time 5533.156250
22:44:27 (51124): 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: 126551931 bytes.
Dumping objects ->
{3835547} normal block at 0x00000123BECA5A80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835536} normal block at 0x00000123BECA5A10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835525} normal block at 0x00000123BECA58C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835514} normal block at 0x00000123BECA5770, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835503} normal block at 0x00000123BECA5700, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835472} normal block at 0x00000123C0A78F40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835461} normal block at 0x00000123C0A8F500, 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) : {3835458} normal block at 0x00000123BEC9DD20, 8 bytes long.
 Data: <   &#191;#   > 00 00 18 BF 23 01 00 00 
{3834685} normal block at 0x00000123C0A8F450, 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 0x00000123BEC9E770, 8 bytes long.
 Data: <&#224;&#197;&#204;&#190;#   > E0 C5 CC BE 23 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000123BEC90DF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000123BEC922B0, 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 0x00000123BECA63B0, 16 bytes long.
 Data: <&#200;s&#202;&#190;#           > C8 73 CA BE 23 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000123BECA6C70, 16 bytes long.
 Data: <&#160;s&#202;&#190;#           > A0 73 CA BE 23 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000123BECA0650, 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 0x00000123BECA6310, 16 bytes long.
 Data: <xs&#202;&#190;#           > 78 73 CA BE 23 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000123BECA67C0, 16 bytes long.
 Data: <Ps&#202;&#190;#           > 50 73 CA BE 23 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000123BECA6B80, 16 bytes long.
 Data: <(s&#202;&#190;#           > 28 73 CA BE 23 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000123BECA6860, 16 bytes long.
 Data: < s&#202;&#190;#           > 00 73 CA BE 23 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000123BECA5620, 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 0x00000123BECA6D10, 16 bytes long.
 Data: <x &#201;&#190;#           > 78 02 C9 BE 23 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000123BECA07D0, 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 0x00000123BECA6720, 16 bytes long.
 Data: <P &#201;&#190;#           > 50 02 C9 BE 23 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000123BECA6EF0, 16 bytes long.
 Data: <( &#201;&#190;#           > 28 02 C9 BE 23 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000123BECA6A90, 16 bytes long.
 Data: <  &#201;&#190;#           > 00 02 C9 BE 23 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000123BECA69F0, 16 bytes long.
 Data: <&#216; &#201;&#190;#           > D8 01 C9 BE 23 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000123BECA6950, 16 bytes long.
 Data: <&#176; &#201;&#190;#           > B0 01 C9 BE 23 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000123BECA6C20, 16 bytes long.
 Data: <  &#201;&#190;#           > 88 01 C9 BE 23 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000123BECA0350, 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 0x00000123BECA62C0, 16 bytes long.
 Data: <` &#201;&#190;#           > 60 01 C9 BE 23 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000123BEC90160, 320 bytes long.
 Data: <&#192;b&#202;&#190;#   P &#202;&#190;#   > C0 62 CA BE 23 01 00 00 50 03 CA BE 23 01 00 00 
{277} normal block at 0x00000123BECA6CC0, 16 bytes long.
 Data: <&#224;r&#202;&#190;#           > E0 72 CA BE 23 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000123BECA60E0, 16 bytes long.
 Data: <&#184;r&#202;&#190;#           > B8 72 CA BE 23 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000123BECA0110, 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 0x00000123BECA6A40, 16 bytes long.
 Data: < r&#202;&#190;#           > 90 72 CA BE 23 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000123BECA0590, 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 0x00000123BECA69A0, 16 bytes long.
 Data: <&#216;q&#202;&#190;#           > D8 71 CA BE 23 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000123BECA6EA0, 16 bytes long.
 Data: <&#176;q&#202;&#190;#           > B0 71 CA BE 23 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000123BECA6270, 16 bytes long.
 Data: < q&#202;&#190;#           > 88 71 CA BE 23 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000123BECA7030, 16 bytes long.
 Data: <`q&#202;&#190;#           > 60 71 CA BE 23 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000123BECA66D0, 16 bytes long.
 Data: <8q&#202;&#190;#           > 38 71 CA BE 23 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000123BECA6630, 16 bytes long.
 Data: < q&#202;&#190;#           > 10 71 CA BE 23 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000123BECA6BD0, 16 bytes long.
 Data: <&#208;T&#202;&#190;#           > D0 54 CA BE 23 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000123BECA54D0, 40 bytes long.
 Data: <&#208;k&#202;&#190;#   @ &#167;&#192;#   > D0 6B CA BE 23 01 00 00 40 8F A7 C0 23 01 00 00 
{263} normal block at 0x00000123BECA6E50, 16 bytes long.
 Data: <&#240;p&#202;&#190;#           > F0 70 CA BE 23 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000123BECA6E00, 16 bytes long.
 Data: <&#200;p&#202;&#190;#           > C8 70 CA BE 23 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000123BECA05F0, 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 0x00000123BECA6220, 16 bytes long.
 Data: <&#160;p&#202;&#190;#           > A0 70 CA BE 23 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000123BECA70A0, 992 bytes long.
 Data: < b&#202;&#190;#   &#240; &#202;&#190;#   > 20 62 CA BE 23 01 00 00 F0 05 CA BE 23 01 00 00 
{95} normal block at 0x00000123BECA0290, 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 0x00000123BEC9E900, 16 bytes long.
 Data: <&#160; &#201;&#190;#           > A0 0B C9 BE 23 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000123BEC90BA0, 40 bytes long.
 Data: < &#233;&#201;&#190;#     &#202;&#190;#   > 00 E9 C9 BE 23 01 00 00 90 02 CA BE 23 01 00 00 
{72} normal block at 0x00000123BEC9DCD0, 16 bytes long.
 Data: < &#234;2y&#246;           > 80 EA 32 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000123BEC9DA50, 16 bytes long.
 Data: <@&#233;2y&#246;           > 40 E9 32 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000123BEC9E040, 16 bytes long.
 Data: <&#248;W/y&#246;           > F8 57 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000123BEC9E680, 16 bytes long.
 Data: <&#216;W/y&#246;           > D8 57 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000123BEC9E310, 16 bytes long.
 Data: <P /y&#246;           > 50 04 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000123BEC9DF00, 16 bytes long.
 Data: <0 /y&#246;           > 30 04 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000123BEC9DEB0, 16 bytes long.
 Data: <&#224; /y&#246;           > E0 02 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000123BEC9E4A0, 16 bytes long.
 Data: <  /y&#246;           > 10 04 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000123BEC9DE60, 16 bytes long.
 Data: <p /y&#246;           > 70 04 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000123BEC9E6D0, 16 bytes long.
 Data: < &#192;-y&#246;           > 18 C0 2D 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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