Task 38614149

Name MCL1_A30_A15_r0_2-QUICO_ATM_OpenFF_MCL1-4-6-RND0908_0
Workunit 31566533
Created 17 Apr 2026, 9:26:04 UTC
Sent 17 Apr 2026, 9:26:05 UTC
Report deadline 22 Apr 2026, 9:26:05 UTC
Received 17 Apr 2026, 12:36:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638645
Run time 3 hours 8 min 24 sec
CPU time 3 hours 8 min 24 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,927.91 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 503.23 MB
Peak swap size 12.57 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
11:28:19 (12760): wrapper (7.9.26016): starting
11:28:19 (12760): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A15_0.pdb
QB_A30_A15_0.xml
QB_A30_A15.inpcrd
QB_A30_A15_input.yaml
QB_A30_A15.pdb
QB_A30_A15.prmtop
QB_A30_A15_sys.xml
run.bat
run.sh
11:28:20 (12760): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:28:20 (12760): 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\12\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\12\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
14:34:43 (12760): C:/Windows/system32/cmd.exe exited; CPU time 11304.468750
14:34:43 (12760): called boinc_finish(0)
0 bytes in 0 Free Blocks.
656 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: 145411583 bytes.
Dumping objects ->
{3835652} normal block at 0x0000019B32326310, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835641} normal block at 0x0000019B32326230, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835630} normal block at 0x0000019B32325AC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835619} normal block at 0x0000019B323256D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835608} normal block at 0x0000019B32325BA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835577} normal block at 0x0000019B3402AFC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835566} normal block at 0x0000019B322F7AD0, 200 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) : {3835563} normal block at 0x0000019B322F5F30, 8 bytes long.
 Data: <  )2&#155;   > 00 00 29 32 9B 01 00 00 
{3834735} normal block at 0x0000019B322F9450, 200 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x0000019B322F5EE0, 8 bytes long.
 Data: <&#192;V 4&#155;   > C0 56 0C 34 9B 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000019B323012C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000019B322E5B30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x0000019B32302E90, 16 bytes long.
 Data: <&#184;302&#155;           > B8 33 30 32 9B 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000019B32302D00, 16 bytes long.
 Data: < 302&#155;           > 90 33 30 32 9B 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000019B322FCC80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x0000019B323023A0, 16 bytes long.
 Data: <h302&#155;           > 68 33 30 32 9B 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000019B32302E40, 16 bytes long.
 Data: <@302&#155;           > 40 33 30 32 9B 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019B32302B70, 16 bytes long.
 Data: < 302&#155;           > 18 33 30 32 9B 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019B323025D0, 16 bytes long.
 Data: <&#240;202&#155;           > F0 32 30 32 9B 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019B322FABA0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x0000019B32302300, 16 bytes long.
 Data: <&#200;Z.2&#155;           > C8 5A 2E 32 9B 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000019B322FCE00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x0000019B32302B20, 16 bytes long.
 Data: <&#160;Z.2&#155;           > A0 5A 2E 32 9B 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000019B32302AD0, 16 bytes long.
 Data: <xZ.2&#155;           > 78 5A 2E 32 9B 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000019B323029E0, 16 bytes long.
 Data: <PZ.2&#155;           > 50 5A 2E 32 9B 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000019B323026C0, 16 bytes long.
 Data: <(Z.2&#155;           > 28 5A 2E 32 9B 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000019B323022B0, 16 bytes long.
 Data: < Z.2&#155;           > 00 5A 2E 32 9B 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000019B32302BC0, 16 bytes long.
 Data: <&#216;Y.2&#155;           > D8 59 2E 32 9B 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000019B322FCF20, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{270} normal block at 0x0000019B32303020, 16 bytes long.
 Data: <&#176;Y.2&#155;           > B0 59 2E 32 9B 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000019B322E59B0, 320 bytes long.
 Data: < 002&#155;    &#207;/2&#155;   > 20 30 30 32 9B 01 00 00 20 CF 2F 32 9B 01 00 00 
{268} normal block at 0x0000019B323024E0, 16 bytes long.
 Data: <&#208;202&#155;           > D0 32 30 32 9B 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019B32302490, 16 bytes long.
 Data: <&#168;202&#155;           > A8 32 30 32 9B 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000019B322FCC20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x0000019B32302A30, 16 bytes long.
 Data: < 202&#155;           > 80 32 30 32 9B 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000019B322FCEC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x0000019B32302800, 16 bytes long.
 Data: <&#200;102&#155;           > C8 31 30 32 9B 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019B32302260, 16 bytes long.
 Data: <&#160;102&#155;           > A0 31 30 32 9B 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019B323021C0, 16 bytes long.
 Data: <x102&#155;           > 78 31 30 32 9B 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000019B323028F0, 16 bytes long.
 Data: <P102&#155;           > 50 31 30 32 9B 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000019B323020D0, 16 bytes long.
 Data: <(102&#155;           > 28 31 30 32 9B 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000019B32302DF0, 16 bytes long.
 Data: < 102&#155;           > 00 31 30 32 9B 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000019B32302F30, 16 bytes long.
 Data: <0&#171;/2&#155;           > 30 AB 2F 32 9B 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000019B322FAB30, 40 bytes long.
 Data: <0/02&#155;   &#192;&#175; 4&#155;   > 30 2F 30 32 9B 01 00 00 C0 AF 02 34 9B 01 00 00 
{254} normal block at 0x0000019B32302A80, 16 bytes long.
 Data: <&#224;002&#155;           > E0 30 30 32 9B 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000019B323027B0, 16 bytes long.
 Data: <&#184;002&#155;           > B8 30 30 32 9B 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000019B322FD760, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x0000019B32302FD0, 16 bytes long.
 Data: < 002&#155;           > 90 30 30 32 9B 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000019B32303090, 992 bytes long.
 Data: <&#208;/02&#155;   `&#215;/2&#155;   > D0 2F 30 32 9B 01 00 00 60 D7 2F 32 9B 01 00 00 
{86} normal block at 0x0000019B322FD100, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x0000019B322F62A0, 16 bytes long.
 Data: <P&#170;/2&#155;           > 50 AA 2F 32 9B 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000019B322FAA50, 40 bytes long.
 Data: <&#160;b/2&#155;    &#209;/2&#155;   > A0 62 2F 32 9B 01 00 00 00 D1 2F 32 9B 01 00 00 
{63} normal block at 0x0000019B322F61B0, 16 bytes long.
 Data: < &#234;,&#167;&#246;           > 80 EA 2C A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000019B322F5CB0, 16 bytes long.
 Data: <@&#233;,&#167;&#246;           > 40 E9 2C A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000019B322F6750, 16 bytes long.
 Data: <&#248;W)&#167;&#246;           > F8 57 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000019B322F6700, 16 bytes long.
 Data: <&#216;W)&#167;&#246;           > D8 57 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000019B322F6160, 16 bytes long.
 Data: <P )&#167;&#246;           > 50 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000019B322F5FD0, 16 bytes long.
 Data: <0 )&#167;&#246;           > 30 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000019B322F5B20, 16 bytes long.
 Data: <&#224; )&#167;&#246;           > E0 02 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000019B322F5C60, 16 bytes long.
 Data: <  )&#167;&#246;           > 10 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000019B322F6660, 16 bytes long.
 Data: <p )&#167;&#246;           > 70 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000019B322F5E90, 16 bytes long.
 Data: < &#192;'&#167;&#246;           > 18 C0 27 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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