Task 38610285

Name MCL1_A24_A32_r0_4-QUICO_ATM_OpenFF_MCL1-2-6-RND7805_0
Workunit 31563215
Created 15 Apr 2026, 8:19:30 UTC
Sent 15 Apr 2026, 8:19:34 UTC
Report deadline 20 Apr 2026, 8:19:34 UTC
Received 15 Apr 2026, 18:19:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652042
Run time 3 hours 16 min 24 sec
CPU time 3 hours 15 min 12 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,074.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 512.06 MB
Peak swap size 12.84 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
08:03:01 (22880): wrapper (7.9.26016): starting
08:03:01 (22880): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A32_0.pdb
QB_A24_A32_0.xml
QB_A24_A32.inpcrd
QB_A24_A32_input.yaml
QB_A24_A32.pdb
QB_A24_A32.prmtop
QB_A24_A32_sys.xml
run.bat
run.sh
08:03:02 (22880): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:03:02 (22880): 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\BOINC2\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\BOINC2\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
11:18:34 (22880): C:/Windows/system32/cmd.exe exited; CPU time 11712.921875
11:18:34 (22880): 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: 175893097 bytes.
Dumping objects ->
{3835650} normal block at 0x0000021F6401D650, 48 bytes long.
 Data: <PATH=c:\programD> 50 41 54 48 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 
{3835639} normal block at 0x0000021F6401D260, 48 bytes long.
 Data: <HOME=c:\programD> 48 4F 4D 45 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 
{3835628} normal block at 0x0000021F6401D810, 48 bytes long.
 Data: <TMP=c:\programDa> 54 4D 50 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 61 
{3835617} normal block at 0x0000021F62352CB0, 48 bytes long.
 Data: <TEMP=c:\programD> 54 45 4D 50 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 
{3835606} normal block at 0x0000021F62352BD0, 48 bytes long.
 Data: <TMPDIR=c:\progra> 54 4D 50 44 49 52 3D 63 3A 5C 70 72 6F 67 72 61 
{3835575} normal block at 0x0000021F6406A2C0, 64 bytes long.
 Data: <PATH=c:\programD> 50 41 54 48 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835562} normal block at 0x0000021F6234D6F0, 8 bytes long.
 Data: <  rb    > 00 00 72 62 1F 02 00 00 
{3833961} normal block at 0x0000021F6234D5B0, 8 bytes long.
 Data: < Y d    > 00 59 0F 64 1F 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000021F62355B10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000021F6233C500, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000021F623540F0, 16 bytes long.
 Data: < S5b            > 88 53 35 62 1F 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021F62354280, 16 bytes long.
 Data: <`S5b            > 60 53 35 62 1F 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000021F62350D40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000021F62354E10, 16 bytes long.
 Data: <8S5b            > 38 53 35 62 1F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021F623543C0, 16 bytes long.
 Data: < S5b            > 10 53 35 62 1F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021F62354780, 16 bytes long.
 Data: <&#232;R5b            > E8 52 35 62 1F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021F62354D20, 16 bytes long.
 Data: <&#192;R5b            > C0 52 35 62 1F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021F623529A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000021F623547D0, 16 bytes long.
 Data: < &#181;3b            > 98 B5 33 62 1F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021F62350BC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000021F62354550, 16 bytes long.
 Data: <p&#181;3b            > 70 B5 33 62 1F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021F62354BE0, 16 bytes long.
 Data: <H&#181;3b            > 48 B5 33 62 1F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021F623541E0, 16 bytes long.
 Data: < &#181;3b            > 20 B5 33 62 1F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021F62354460, 16 bytes long.
 Data: <&#248;&#180;3b            > F8 B4 33 62 1F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021F62354730, 16 bytes long.
 Data: <&#208;&#180;3b            > D0 B4 33 62 1F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021F62354690, 16 bytes long.
 Data: <&#168;&#180;3b            > A8 B4 33 62 1F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021F623503E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000021F62354AF0, 16 bytes long.
 Data: < &#180;3b            > 80 B4 33 62 1F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021F6233B480, 320 bytes long.
 Data: <&#240;J5b    &#224; 5b    > F0 4A 35 62 1F 02 00 00 E0 03 35 62 1F 02 00 00 
{276} normal block at 0x0000021F62354320, 16 bytes long.
 Data: <&#160;R5b            > A0 52 35 62 1F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021F62354820, 16 bytes long.
 Data: <xR5b            > 78 52 35 62 1F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021F623508C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000021F62354640, 16 bytes long.
 Data: <PR5b            > 50 52 35 62 1F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021F623510A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000021F62354370, 16 bytes long.
 Data: < Q5b            > 98 51 35 62 1F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021F62354AA0, 16 bytes long.
 Data: <pQ5b            > 70 51 35 62 1F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021F62354C30, 16 bytes long.
 Data: <HQ5b            > 48 51 35 62 1F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021F62354410, 16 bytes long.
 Data: < Q5b            > 20 51 35 62 1F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021F62354A50, 16 bytes long.
 Data: <&#248;P5b            > F8 50 35 62 1F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021F62354F00, 16 bytes long.
 Data: <&#208;P5b            > D0 50 35 62 1F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021F62354CD0, 16 bytes long.
 Data: <@,5b            > 40 2C 35 62 1F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021F62352C40, 40 bytes long.
 Data: <&#208;L5b    &#192;&#162; d    > D0 4C 35 62 1F 02 00 00 C0 A2 06 64 1F 02 00 00 
{262} normal block at 0x0000021F62354230, 16 bytes long.
 Data: <&#176;P5b            > B0 50 35 62 1F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021F623544B0, 16 bytes long.
 Data: < P5b            > 88 50 35 62 1F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021F62350980, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000021F623549B0, 16 bytes long.
 Data: <`P5b            > 60 50 35 62 1F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021F62355060, 992 bytes long.
 Data: <&#176;I5b     	5b    > B0 49 35 62 1F 02 00 00 80 09 35 62 1F 02 00 00 
{94} normal block at 0x0000021F62351160, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000021F6234CE80, 16 bytes long.
 Data: <&#240;*5b            > F0 2A 35 62 1F 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000021F62352AF0, 40 bytes long.
 Data: < &#206;4b    ` 5b    > 80 CE 34 62 1F 02 00 00 60 11 35 62 1F 02 00 00 
{71} normal block at 0x0000021F6234D010, 16 bytes long.
 Data: < &#234;&#139;&#134;&#247;           > 80 EA 8B 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000021F6234D3D0, 16 bytes long.
 Data: <@&#233;&#139;&#134;&#247;           > 40 E9 8B 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000021F6234DC90, 16 bytes long.
 Data: <&#248;W &#134;&#247;           > F8 57 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021F6234D600, 16 bytes long.
 Data: <&#216;W &#134;&#247;           > D8 57 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021F6234D4C0, 16 bytes long.
 Data: <P  &#134;&#247;           > 50 04 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021F6234D1F0, 16 bytes long.
 Data: <0  &#134;&#247;           > 30 04 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021F6234D880, 16 bytes long.
 Data: <&#224;  &#134;&#247;           > E0 02 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021F6234CE30, 16 bytes long.
 Data: <   &#134;&#247;           > 10 04 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021F6234D790, 16 bytes long.
 Data: <p  &#134;&#247;           > 70 04 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021F6234DAB0, 16 bytes long.
 Data: < &#192;&#134;&#134;&#247;           > 18 C0 86 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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