Task 38616182

Name MCL1_A34_A04_r0_5-QUICO_ATM_OpenFF_MCL1-4-6-RND8040_2
Workunit 31568155
Created 17 Apr 2026, 18:48:03 UTC
Sent 17 Apr 2026, 18:48:25 UTC
Report deadline 22 Apr 2026, 18:48:25 UTC
Received 18 Apr 2026, 1:29:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613630
Run time 3 hours 25 min 2 sec
CPU time 3 hours 1 min 1 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 507.58 MB
Peak swap size 6.92 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
15:04:53 (468): wrapper (7.9.26016): starting
15:04:53 (468): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A04_0.pdb
QB_A34_A04_0.xml
QB_A34_A04.inpcrd
QB_A34_A04_input.yaml
QB_A34_A04.pdb
QB_A34_A04.prmtop
QB_A34_A04_sys.xml
run.bat
run.sh
15:04:54 (468): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:04:54 (468): 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
18:29:02 (468): C:/Windows/system32/cmd.exe exited; CPU time 10861.296875
18:29:02 (468): 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: 162336951 bytes.
Dumping objects ->
{3835649} normal block at 0x0000018B82E53660, 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 0x0000018B81135030, 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 0x0000018B81134EE0, 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 0x0000018B81134E70, 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 0x0000018B81134D20, 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 0x0000018B82DF75D0, 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 0x0000018B81159AB0, 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 0x0000018B8112DE30, 8 bytes long.
 Data: <  j &#139;   > 00 00 6A 81 8B 01 00 00 
{3834734} normal block at 0x0000018B81159B90, 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 0x0000018B8112DD40, 8 bytes long.
 Data: < &#217;  &#139;   > 20 D9 11 81 8B 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000018B81121860, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000018B81121FC0, 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 0x0000018B81135C30, 16 bytes long.
 Data: <&#168;k  &#139;           > A8 6B 13 81 8B 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000018B81135D70, 16 bytes long.
 Data: < k  &#139;           > 80 6B 13 81 8B 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000018B81130530, 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 0x0000018B81136770, 16 bytes long.
 Data: <Xk  &#139;           > 58 6B 13 81 8B 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000018B81135960, 16 bytes long.
 Data: <0k  &#139;           > 30 6B 13 81 8B 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000018B811364F0, 16 bytes long.
 Data: < k  &#139;           > 08 6B 13 81 8B 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000018B81135C80, 16 bytes long.
 Data: <&#224;j  &#139;           > E0 6A 13 81 8B 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000018B811350A0, 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 0x0000018B811361D0, 16 bytes long.
 Data: < &#244;  &#139;           > 88 F4 11 81 8B 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000018B811303B0, 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 0x0000018B81136720, 16 bytes long.
 Data: <`&#244;  &#139;           > 60 F4 11 81 8B 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000018B81136540, 16 bytes long.
 Data: <8&#244;  &#139;           > 38 F4 11 81 8B 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000018B81135AA0, 16 bytes long.
 Data: < &#244;  &#139;           > 10 F4 11 81 8B 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018B81135F50, 16 bytes long.
 Data: <&#232;&#243;  &#139;           > E8 F3 11 81 8B 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018B81136180, 16 bytes long.
 Data: <&#192;&#243;  &#139;           > C0 F3 11 81 8B 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018B81135E60, 16 bytes long.
 Data: < &#243;  &#139;           > 98 F3 11 81 8B 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018B8112F870, 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 0x0000018B81135A00, 16 bytes long.
 Data: <p&#243;  &#139;           > 70 F3 11 81 8B 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018B8111F370, 320 bytes long.
 Data: < Z  &#139;   p&#248;  &#139;   > 00 5A 13 81 8B 01 00 00 70 F8 12 81 8B 01 00 00 
{277} normal block at 0x0000018B81136810, 16 bytes long.
 Data: <&#192;j  &#139;           > C0 6A 13 81 8B 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018B811359B0, 16 bytes long.
 Data: < j  &#139;           > 98 6A 13 81 8B 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000018B8112FAB0, 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 0x0000018B81136130, 16 bytes long.
 Data: <pj  &#139;           > 70 6A 13 81 8B 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018B81130230, 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 0x0000018B81136680, 16 bytes long.
 Data: <&#184;i  &#139;           > B8 69 13 81 8B 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018B811358C0, 16 bytes long.
 Data: < i  &#139;           > 90 69 13 81 8B 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000018B811364A0, 16 bytes long.
 Data: <hi  &#139;           > 68 69 13 81 8B 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018B811366D0, 16 bytes long.
 Data: <@i  &#139;           > 40 69 13 81 8B 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018B81136450, 16 bytes long.
 Data: < i  &#139;           > 18 69 13 81 8B 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018B81136400, 16 bytes long.
 Data: <&#240;h  &#139;           > F0 68 13 81 8B 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018B81136360, 16 bytes long.
 Data: <&#192;O  &#139;           > C0 4F 13 81 8B 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018B81134FC0, 40 bytes long.
 Data: <`c  &#139;   &#208;u&#223;&#130;&#139;   > 60 63 13 81 8B 01 00 00 D0 75 DF 82 8B 01 00 00 
{263} normal block at 0x0000018B81136630, 16 bytes long.
 Data: <&#208;h  &#139;           > D0 68 13 81 8B 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018B811363B0, 16 bytes long.
 Data: <&#168;h  &#139;           > A8 68 13 81 8B 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000018B81130470, 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 0x0000018B81135D20, 16 bytes long.
 Data: < h  &#139;           > 80 68 13 81 8B 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000018B81136880, 992 bytes long.
 Data: < ]  &#139;   p   &#139;   > 20 5D 13 81 8B 01 00 00 70 04 13 81 8B 01 00 00 
{95} normal block at 0x0000018B8112FE10, 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 0x0000018B8112DED0, 16 bytes long.
 Data: <p&#240;  &#139;           > 70 F0 11 81 8B 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000018B8111F070, 40 bytes long.
 Data: <&#208;&#222;  &#139;    &#254;  &#139;   > D0 DE 12 81 8B 01 00 00 10 FE 12 81 8B 01 00 00 
{72} normal block at 0x0000018B8112D430, 16 bytes long.
 Data: < &#234;&#221;I&#246;           > 80 EA DD 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000018B8112D890, 16 bytes long.
 Data: <@&#233;&#221;I&#246;           > 40 E9 DD 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000018B8112DFC0, 16 bytes long.
 Data: <&#248;W&#218;I&#246;           > F8 57 DA 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000018B8112D480, 16 bytes long.
 Data: <&#216;W&#218;I&#246;           > D8 57 DA 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000018B8112D390, 16 bytes long.
 Data: <P &#218;I&#246;           > 50 04 DA 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000018B8112D7F0, 16 bytes long.
 Data: <0 &#218;I&#246;           > 30 04 DA 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000018B8112D700, 16 bytes long.
 Data: <&#224; &#218;I&#246;           > E0 02 DA 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000018B8112E240, 16 bytes long.
 Data: <  &#218;I&#246;           > 10 04 DA 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000018B8112D660, 16 bytes long.
 Data: <p &#218;I&#246;           > 70 04 DA 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000018B8112D840, 16 bytes long.
 Data: < &#192;&#216;I&#246;           > 18 C0 D8 49 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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