Task 38606415

Name MCL1_A02_A31_r0_3-QUICO_ATM_OpenFF_MCL1-0-6-RND7051_1
Workunit 31560087
Created 14 Apr 2026, 8:02:41 UTC
Sent 14 Apr 2026, 8:02:46 UTC
Report deadline 19 Apr 2026, 8:02:46 UTC
Received 14 Apr 2026, 14:49:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 590887
Run time 3 hours 47 min 9 sec
CPU time 3 hours 45 min 10 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,980.37 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 458.88 MB
Peak swap size 4.99 GB
Peak disk usage 4.12 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
06:01:00 (15640): wrapper (7.9.26016): starting
06:01:00 (15640): 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
06:01:01 (15640): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:01:01 (15640): 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 'E:\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 'E:\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
09:46:49 (15640): C:/Windows/system32/cmd.exe exited; CPU time 13510.109375
09:46:49 (15640): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 199314347 bytes.
Dumping objects ->
{3835283} normal block at 0x000001FFE47FB5D0, 48 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835272} normal block at 0x000001FFE47FAF40, 48 bytes long.
 Data: <HOME=E:\ProgramD> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835261} normal block at 0x000001FFE47FB720, 48 bytes long.
 Data: <TMP=E:\ProgramDa> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835250} normal block at 0x000001FFE47D5FD0, 48 bytes long.
 Data: <TEMP=E:\ProgramD> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835239} normal block at 0x000001FFE47D5F60, 48 bytes long.
 Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61 
{3835208} normal block at 0x000001FFE633BE10, 64 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x000001FFE483B240, 141 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) : {3835194} normal block at 0x000001FFE47CE120, 8 bytes long.
 Data: <  &#201;&#228;&#255;   > 00 00 C9 E4 FF 01 00 00 
{3834568} normal block at 0x000001FFE483BDA0, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001FFE47CE0D0, 8 bytes long.
 Data: < &#222;{&#228;&#255;   > 20 DE 7B E4 FF 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001FFE47C1990, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001FFE47C2B70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001FFE47D6CE0, 16 bytes long.
 Data: < y}&#228;&#255;           > 88 79 7D E4 FF 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001FFE47D6740, 16 bytes long.
 Data: <`y}&#228;&#255;           > 60 79 7D E4 FF 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FFE47D0270, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001FFE47D69C0, 16 bytes long.
 Data: <8y}&#228;&#255;           > 38 79 7D E4 FF 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001FFE47D6A60, 16 bytes long.
 Data: < y}&#228;&#255;           > 10 79 7D E4 FF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FFE47D7370, 16 bytes long.
 Data: <&#232;x}&#228;&#255;           > E8 78 7D E4 FF 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FFE47D6790, 16 bytes long.
 Data: <&#192;x}&#228;&#255;           > C0 78 7D E4 FF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FFE47D5DA0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001FFE47D6C90, 16 bytes long.
 Data: <X |&#228;&#255;           > 58 0E 7C E4 FF 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001FFE47D08D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001FFE47D66A0, 16 bytes long.
 Data: <0 |&#228;&#255;           > 30 0E 7C E4 FF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FFE47D6C40, 16 bytes long.
 Data: <  |&#228;&#255;           > 08 0E 7C E4 FF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FFE47D6FB0, 16 bytes long.
 Data: <&#224; |&#228;&#255;           > E0 0D 7C E4 FF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FFE47D72D0, 16 bytes long.
 Data: <&#184; |&#228;&#255;           > B8 0D 7C E4 FF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FFE47D6F60, 16 bytes long.
 Data: <  |&#228;&#255;           > 90 0D 7C E4 FF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FFE47D6F10, 16 bytes long.
 Data: <h |&#228;&#255;           > 68 0D 7C E4 FF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FFE47D05D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001FFE47D6830, 16 bytes long.
 Data: <@ |&#228;&#255;           > 40 0D 7C E4 FF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FFE47C0D40, 320 bytes long.
 Data: <0h}&#228;&#255;   &#208; }&#228;&#255;   > 30 68 7D E4 FF 01 00 00 D0 05 7D E4 FF 01 00 00 
{275} normal block at 0x000001FFE47D7230, 16 bytes long.
 Data: <&#160;x}&#228;&#255;           > A0 78 7D E4 FF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001FFE47D7410, 16 bytes long.
 Data: <xx}&#228;&#255;           > 78 78 7D E4 FF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FFE47D04B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001FFE47D7550, 16 bytes long.
 Data: <Px}&#228;&#255;           > 50 78 7D E4 FF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FFE47D0DB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001FFE47D6BF0, 16 bytes long.
 Data: < w}&#228;&#255;           > 98 77 7D E4 FF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FFE47D7280, 16 bytes long.
 Data: <pw}&#228;&#255;           > 70 77 7D E4 FF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FFE47D6EC0, 16 bytes long.
 Data: <Hw}&#228;&#255;           > 48 77 7D E4 FF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FFE47D6970, 16 bytes long.
 Data: < w}&#228;&#255;           > 20 77 7D E4 FF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FFE47D7500, 16 bytes long.
 Data: <&#248;v}&#228;&#255;           > F8 76 7D E4 FF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FFE47D71E0, 16 bytes long.
 Data: <&#208;v}&#228;&#255;           > D0 76 7D E4 FF 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001FFE47D6920, 16 bytes long.
 Data: <&#192;\}&#228;&#255;           > C0 5C 7D E4 FF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FFE47D5CC0, 40 bytes long.
 Data: < i}&#228;&#255;    &#190;3&#230;&#255;   > 20 69 7D E4 FF 01 00 00 10 BE 33 E6 FF 01 00 00 
{261} normal block at 0x000001FFE47D6AB0, 16 bytes long.
 Data: <&#176;v}&#228;&#255;           > B0 76 7D E4 FF 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001FFE47D7190, 16 bytes long.
 Data: < v}&#228;&#255;           > 88 76 7D E4 FF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001FFE47D0870, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001FFE47D7000, 16 bytes long.
 Data: <`v}&#228;&#255;           > 60 76 7D E4 FF 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001FFE47D7660, 992 bytes long.
 Data: < p}&#228;&#255;   p }&#228;&#255;   > 00 70 7D E4 FF 01 00 00 70 08 7D E4 FF 01 00 00 
{93} normal block at 0x000001FFE47D0C90, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001FFE47CE4E0, 16 bytes long.
 Data: < a}&#228;&#255;           > 90 61 7D E4 FF 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001FFE47D6190, 40 bytes long.
 Data: <&#224;&#228;|&#228;&#255;     }&#228;&#255;   > E0 E4 7C E4 FF 01 00 00 90 0C 7D E4 FF 01 00 00 
{70} normal block at 0x000001FFE47CDF90, 16 bytes long.
 Data: < &#234;&#137;2&#247;           > 80 EA 89 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001FFE47CE800, 16 bytes long.
 Data: <@&#233;&#137;2&#247;           > 40 E9 89 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FFE47CDFE0, 16 bytes long.
 Data: <&#248;W&#134;2&#247;           > F8 57 86 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FFE47CE3A0, 16 bytes long.
 Data: <&#216;W&#134;2&#247;           > D8 57 86 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FFE47CE1C0, 16 bytes long.
 Data: <P &#134;2&#247;           > 50 04 86 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FFE47CE850, 16 bytes long.
 Data: <0 &#134;2&#247;           > 30 04 86 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FFE47CDF40, 16 bytes long.
 Data: <&#224; &#134;2&#247;           > E0 02 86 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FFE47CE760, 16 bytes long.
 Data: <  &#134;2&#247;           > 10 04 86 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FFE47CE8A0, 16 bytes long.
 Data: <p &#134;2&#247;           > 70 04 86 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001FFE47CDE00, 16 bytes long.
 Data: < &#192;&#132;2&#247;           > 18 C0 84 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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