Task 38613758

Name MCL1_A34_A29_r0_4-QUICO_ATM_OpenFF_MCL1-2-6-RND3248_0
Workunit 31566186
Created 17 Apr 2026, 1:18:46 UTC
Sent 17 Apr 2026, 1:18:50 UTC
Report deadline 22 Apr 2026, 1:18:50 UTC
Received 17 Apr 2026, 11:04:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651346
Run time 4 hours 10 min 20 sec
CPU time 3 hours 29 min 42 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,331.45 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 465.72 MB
Peak swap size 12.60 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
01:43:30 (15020): wrapper (7.9.26016): starting
01:43:30 (15020): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A29_0.pdb
QB_A34_A29_0.xml
QB_A34_A29.inpcrd
QB_A34_A29_input.yaml
QB_A34_A29.pdb
QB_A34_A29.prmtop
QB_A34_A29_sys.xml
run.bat
run.sh
01:43:31 (15020): Library/usr/bin/tar.exe exited; CPU time 0.015625
01:43:31 (15020): 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
05:53:07 (15020): C:/Windows/system32/cmd.exe exited; CPU time 12582.156250
05:53:07 (15020): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 178396055 bytes.
Dumping objects ->
{3835568} normal block at 0x000001F6EAF90BC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835557} normal block at 0x000001F6EAF90D10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835546} normal block at 0x000001F6EAF90B50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835535} normal block at 0x000001F6EAF90CA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835524} normal block at 0x000001F6EAF90A70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835493} normal block at 0x000001F6EB08C0F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835482} normal block at 0x000001F6EB034940, 235 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) : {3835479} normal block at 0x000001F6E930D7D0, 8 bytes long.
 Data: <  )&#233;&#246;   > 00 00 29 E9 F6 01 00 00 
{3834703} normal block at 0x000001F6EB034BA0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000001F6E930C970, 8 bytes long.
 Data: < &#213;/&#233;&#246;   > 00 D5 2F E9 F6 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001F6E93008B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F6E9301F70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001F6E9314410, 16 bytes long.
 Data: <&#184;&#247;0&#233;&#246;           > B8 F7 30 E9 F6 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F6E93141E0, 16 bytes long.
 Data: < &#247;0&#233;&#246;           > 90 F7 30 E9 F6 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F6E9310AD0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001F6E9314230, 16 bytes long.
 Data: <h&#247;0&#233;&#246;           > 68 F7 30 E9 F6 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F6E9314190, 16 bytes long.
 Data: <@&#247;0&#233;&#246;           > 40 F7 30 E9 F6 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F6E9314B90, 16 bytes long.
 Data: < &#247;0&#233;&#246;           > 18 F7 30 E9 F6 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F6E9314D20, 16 bytes long.
 Data: <&#240;&#246;0&#233;&#246;           > F0 F6 30 E9 F6 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F6E92FEFE0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001F6E93144B0, 16 bytes long.
 Data: <h&#244;/&#233;&#246;           > 68 F4 2F E9 F6 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F6E9310A70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001F6E9314B40, 16 bytes long.
 Data: <@&#244;/&#233;&#246;           > 40 F4 2F E9 F6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F6E9314140, 16 bytes long.
 Data: < &#244;/&#233;&#246;           > 18 F4 2F E9 F6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F6E93148C0, 16 bytes long.
 Data: <&#240;&#243;/&#233;&#246;           > F0 F3 2F E9 F6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F6E9314550, 16 bytes long.
 Data: <&#200;&#243;/&#233;&#246;           > C8 F3 2F E9 F6 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F6E9314870, 16 bytes long.
 Data: <&#160;&#243;/&#233;&#246;           > A0 F3 2F E9 F6 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F6E93140F0, 16 bytes long.
 Data: <x&#243;/&#233;&#246;           > 78 F3 2F E9 F6 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F6E93106B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001F6E9314820, 16 bytes long.
 Data: <P&#243;/&#233;&#246;           > 50 F3 2F E9 F6 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F6E92FF350, 320 bytes long.
 Data: < H1&#233;&#246;   &#176; 1&#233;&#246;   > 20 48 31 E9 F6 01 00 00 B0 06 31 E9 F6 01 00 00 
{273} normal block at 0x000001F6E93140A0, 16 bytes long.
 Data: <&#208;&#246;0&#233;&#246;           > D0 F6 30 E9 F6 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F6E9314050, 16 bytes long.
 Data: <&#168;&#246;0&#233;&#246;           > A8 F6 30 E9 F6 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F6E9310A10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001F6E9314AF0, 16 bytes long.
 Data: < &#246;0&#233;&#246;           > 80 F6 30 E9 F6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F6E93109B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001F6E9314910, 16 bytes long.
 Data: <&#200;&#245;0&#233;&#246;           > C8 F5 30 E9 F6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F6E9314E10, 16 bytes long.
 Data: <&#160;&#245;0&#233;&#246;           > A0 F5 30 E9 F6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F6E9314AA0, 16 bytes long.
 Data: <x&#245;0&#233;&#246;           > 78 F5 30 E9 F6 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F6E9314A50, 16 bytes long.
 Data: <P&#245;0&#233;&#246;           > 50 F5 30 E9 F6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F6E9314F50, 16 bytes long.
 Data: <(&#245;0&#233;&#246;           > 28 F5 30 E9 F6 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F6E9314280, 16 bytes long.
 Data: < &#245;0&#233;&#246;           > 00 F5 30 E9 F6 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F6E9314E60, 16 bytes long.
 Data: <P&#240;/&#233;&#246;           > 50 F0 2F E9 F6 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F6E92FF050, 40 bytes long.
 Data: <`N1&#233;&#246;   &#240;&#192; &#235;&#246;   > 60 4E 31 E9 F6 01 00 00 F0 C0 08 EB F6 01 00 00 
{259} normal block at 0x000001F6E9314960, 16 bytes long.
 Data: <&#224;&#244;0&#233;&#246;           > E0 F4 30 E9 F6 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F6E9314EB0, 16 bytes long.
 Data: <&#184;&#244;0&#233;&#246;           > B8 F4 30 E9 F6 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001F6E9310950, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001F6E9314A00, 16 bytes long.
 Data: < &#244;0&#233;&#246;           > 90 F4 30 E9 F6 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001F6E930F490, 992 bytes long.
 Data: < J1&#233;&#246;   P	1&#233;&#246;   > 00 4A 31 E9 F6 01 00 00 50 09 31 E9 F6 01 00 00 
{91} normal block at 0x000001F6E930FFF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001F6E930D8C0, 16 bytes long.
 Data: < &#196;/&#233;&#246;           > 00 C4 2F E9 F6 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001F6E92FC400, 40 bytes long.
 Data: <&#192;&#216;0&#233;&#246;   &#240;&#255;0&#233;&#246;   > C0 D8 30 E9 F6 01 00 00 F0 FF 30 E9 F6 01 00 00 
{68} normal block at 0x000001F6E930D5A0, 16 bytes long.
 Data: < &#234;&#147;&#217;&#247;           > 80 EA 93 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F6E930D280, 16 bytes long.
 Data: <@&#233;&#147;&#217;&#247;           > 40 E9 93 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F6E930D000, 16 bytes long.
 Data: <&#248;W &#217;&#247;           > F8 57 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F6E930CB00, 16 bytes long.
 Data: <&#216;W &#217;&#247;           > D8 57 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F6E930D870, 16 bytes long.
 Data: <P  &#217;&#247;           > 50 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F6E930D460, 16 bytes long.
 Data: <0  &#217;&#247;           > 30 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F6E930D780, 16 bytes long.
 Data: <&#224;  &#217;&#247;           > E0 02 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F6E930D1E0, 16 bytes long.
 Data: <   &#217;&#247;           > 10 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F6E930D690, 16 bytes long.
 Data: <p  &#217;&#247;           > 70 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001F6E930CA60, 16 bytes long.
 Data: < &#192;&#142;&#217;&#247;           > 18 C0 8E D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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