Task 38606441

Name MCL1_A02_A31_r0_1-QUICO_ATM_OpenFF_MCL1-0-6-RND1446_1
Workunit 31560083
Created 14 Apr 2026, 8:04:16 UTC
Sent 14 Apr 2026, 8:04:41 UTC
Report deadline 19 Apr 2026, 8:04:41 UTC
Received 14 Apr 2026, 14:25:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630442
Run time 3 hours 34 min 58 sec
CPU time 3 hours 34 min 49 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,577.33 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 524.84 MB
Peak swap size 9.51 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:50:47 (22468): wrapper (7.9.26016): starting
12:50:47 (22468): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A31_0.pdb
QB_A02_A31_0.xml
QB_A02_A31.inpcrd
QB_A02_A31_input.yaml
QB_A02_A31.pdb
QB_A02_A31.prmtop
QB_A02_A31_sys.xml
run.bat
run.sh
12:50:49 (22468): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:50:49 (22468): 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
16:25:08 (22468): C:/Windows/system32/cmd.exe exited; CPU time 12889.250000
16:25:08 (22468): 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: 207079487 bytes.
Dumping objects ->
{3835473} normal block at 0x000001598E47B2D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835462} normal block at 0x000001598E47B500, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835451} normal block at 0x000001598E455270, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835440} normal block at 0x000001598E4550B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835429} normal block at 0x000001598E454F60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835398} normal block at 0x0000015990255AE0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835387} normal block at 0x000001599026EDF0, 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) : {3835384} normal block at 0x000001598E44D670, 8 bytes long.
 Data: <  &#148;&#142;Y   > 00 00 94 8E 59 01 00 00 
{3834659} normal block at 0x000001599026F6E0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000001598E44E070, 8 bytes long.
 Data: <&#208;&#217;C&#142;Y   > D0 D9 43 8E 59 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001598E441040, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001598E4424E0, 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 0x000001598E455BB0, 16 bytes long.
 Data: < mE&#142;Y           > 08 6D 45 8E 59 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001598E456600, 16 bytes long.
 Data: <&#224;lE&#142;Y           > E0 6C 45 8E 59 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001598E44FAF0, 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 0x000001598E456560, 16 bytes long.
 Data: <&#184;lE&#142;Y           > B8 6C 45 8E 59 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001598E456100, 16 bytes long.
 Data: < lE&#142;Y           > 90 6C 45 8E 59 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001598E455B60, 16 bytes long.
 Data: <hlE&#142;Y           > 68 6C 45 8E 59 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001598E455A70, 16 bytes long.
 Data: <@lE&#142;Y           > 40 6C 45 8E 59 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001598E455040, 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 0x000001598E4564C0, 16 bytes long.
 Data: <(&#245;C&#142;Y           > 28 F5 43 8E 59 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001598E44F730, 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 0x000001598E456330, 16 bytes long.
 Data: < &#245;C&#142;Y           > 00 F5 43 8E 59 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001598E455A20, 16 bytes long.
 Data: <&#216;&#244;C&#142;Y           > D8 F4 43 8E 59 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001598E455B10, 16 bytes long.
 Data: <&#176;&#244;C&#142;Y           > B0 F4 43 8E 59 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001598E456240, 16 bytes long.
 Data: < &#244;C&#142;Y           > 88 F4 43 8E 59 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001598E456420, 16 bytes long.
 Data: <`&#244;C&#142;Y           > 60 F4 43 8E 59 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001598E456790, 16 bytes long.
 Data: <8&#244;C&#142;Y           > 38 F4 43 8E 59 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001598E450210, 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 0x000001598E455F20, 16 bytes long.
 Data: < &#244;C&#142;Y           > 10 F4 43 8E 59 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001598E43F410, 320 bytes long.
 Data: < _E&#142;Y     E&#142;Y   > 20 5F 45 8E 59 01 00 00 10 02 45 8E 59 01 00 00 
{276} normal block at 0x000001598E456970, 16 bytes long.
 Data: < lE&#142;Y           > 20 6C 45 8E 59 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001598E4561A0, 16 bytes long.
 Data: <&#248;kE&#142;Y           > F8 6B 45 8E 59 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001598E44FD30, 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 0x000001598E455CF0, 16 bytes long.
 Data: <&#208;kE&#142;Y           > D0 6B 45 8E 59 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001598E450570, 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 0x000001598E4567E0, 16 bytes long.
 Data: < kE&#142;Y           > 18 6B 45 8E 59 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001598E455ED0, 16 bytes long.
 Data: <&#240;jE&#142;Y           > F0 6A 45 8E 59 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001598E455CA0, 16 bytes long.
 Data: <&#200;jE&#142;Y           > C8 6A 45 8E 59 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001598E456060, 16 bytes long.
 Data: <&#160;jE&#142;Y           > A0 6A 45 8E 59 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001598E456470, 16 bytes long.
 Data: <xjE&#142;Y           > 78 6A 45 8E 59 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001598E455E30, 16 bytes long.
 Data: <PjE&#142;Y           > 50 6A 45 8E 59 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001598E455C50, 16 bytes long.
 Data: < QE&#142;Y           > 90 51 45 8E 59 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001598E455190, 40 bytes long.
 Data: <P\E&#142;Y   &#224;Z% Y   > 50 5C 45 8E 59 01 00 00 E0 5A 25 90 59 01 00 00 
{262} normal block at 0x000001598E456150, 16 bytes long.
 Data: <0jE&#142;Y           > 30 6A 45 8E 59 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001598E455DE0, 16 bytes long.
 Data: < jE&#142;Y           > 08 6A 45 8E 59 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001598E44FC10, 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 0x000001598E456010, 16 bytes long.
 Data: <&#224;iE&#142;Y           > E0 69 45 8E 59 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001598E4569E0, 992 bytes long.
 Data: < `E&#142;Y    &#252;D&#142;Y   > 10 60 45 8E 59 01 00 00 10 FC 44 8E 59 01 00 00 
{94} normal block at 0x000001598E44F9D0, 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 0x000001598E44D620, 16 bytes long.
 Data: <&#240;&#229;C&#142;Y           > F0 E5 43 8E 59 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001598E43E5F0, 40 bytes long.
 Data: < &#214;D&#142;Y   &#208;&#249;D&#142;Y   > 20 D6 44 8E 59 01 00 00 D0 F9 44 8E 59 01 00 00 
{71} normal block at 0x000001598E44DB70, 16 bytes long.
 Data: < &#234;nH&#246;           > 80 EA 6E 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001598E44D490, 16 bytes long.
 Data: <@&#233;nH&#246;           > 40 E9 6E 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001598E44D440, 16 bytes long.
 Data: <&#248;WkH&#246;           > F8 57 6B 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001598E44D8A0, 16 bytes long.
 Data: <&#216;WkH&#246;           > D8 57 6B 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001598E44DBC0, 16 bytes long.
 Data: <P kH&#246;           > 50 04 6B 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001598E44DB20, 16 bytes long.
 Data: <0 kH&#246;           > 30 04 6B 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001598E44DFD0, 16 bytes long.
 Data: <&#224; kH&#246;           > E0 02 6B 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001598E44DF80, 16 bytes long.
 Data: <  kH&#246;           > 10 04 6B 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001598E44D4E0, 16 bytes long.
 Data: <p kH&#246;           > 70 04 6B 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001598E44E160, 16 bytes long.
 Data: < &#192;iH&#246;           > 18 C0 69 48 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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