Task 38639074

Name MCL1_RE_A24_A25_r0_4-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-3-6-RND0448_1
Workunit 31579802
Created 30 Apr 2026, 14:14:11 UTC
Sent 30 Apr 2026, 14:14:27 UTC
Report deadline 5 May 2026, 14:14:27 UTC
Received 30 Apr 2026, 18:44:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 88340
Run time 4 hours 28 min 58 sec
CPU time 4 hours 17 min 40 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,212.01 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 475.87 MB
Peak swap size 6.50 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
15:16:04 (1108): wrapper (7.9.26016): starting
15:16:04 (1108): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A25_0.pdb
QB_A24_A25_0.xml
QB_A24_A25.inpcrd
QB_A24_A25_input.yaml
QB_A24_A25.pdb
QB_A24_A25.prmtop
QB_A24_A25_sys.xml
run.bat
run.sh
15:16:05 (1108): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:16:05 (1108): 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
19:43:56 (1108): C:/Windows/system32/cmd.exe exited; CPU time 15460.906250
19:43:56 (1108): 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: 203063363 bytes.
Dumping objects ->
{3835307} normal block at 0x000001E928539620, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835296} normal block at 0x000001E926874BF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835285} normal block at 0x000001E926874CD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835274} normal block at 0x000001E926874B80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835263} normal block at 0x000001E926874AA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835232} normal block at 0x000001E928549F80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835221} normal block at 0x000001E92855EAA0, 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) : {3835218} normal block at 0x000001E92686D670, 8 bytes long.
 Data: <  D(&#233;   > 00 00 44 28 E9 01 00 00 
{3834571} normal block at 0x000001E92855E680, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001E92686D620, 8 bytes long.
 Data: < &#214;&#133;&&#233;   > 20 D6 85 26 E9 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001E9268608D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E926861F80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001E926875590, 16 bytes long.
 Data: <&#168;e&#135;&&#233;           > A8 65 87 26 E9 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E926875C70, 16 bytes long.
 Data: < e&#135;&&#233;           > 80 65 87 26 E9 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E926871550, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001E926875BD0, 16 bytes long.
 Data: <Xe&#135;&&#233;           > 58 65 87 26 E9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E926875FE0, 16 bytes long.
 Data: <0e&#135;&&#233;           > 30 65 87 26 E9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E926875540, 16 bytes long.
 Data: < e&#135;&&#233;           > 08 65 87 26 E9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E9268752C0, 16 bytes long.
 Data: <&#224;d&#135;&&#233;           > E0 64 87 26 E9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E926874A30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001E926875B30, 16 bytes long.
 Data: <X &#134;&&#233;           > 58 06 86 26 E9 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E926870CB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001E926875F40, 16 bytes long.
 Data: <0 &#134;&&#233;           > 30 06 86 26 E9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E926875630, 16 bytes long.
 Data: <  &#134;&&#233;           > 08 06 86 26 E9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E926875DB0, 16 bytes long.
 Data: <&#224; &#134;&&#233;           > E0 05 86 26 E9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E926875A90, 16 bytes long.
 Data: <&#184; &#134;&&#233;           > B8 05 86 26 E9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E926876210, 16 bytes long.
 Data: <  &#134;&&#233;           > 90 05 86 26 E9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E926875A40, 16 bytes long.
 Data: <h &#134;&&#233;           > 68 05 86 26 E9 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E9268711F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001E9268757C0, 16 bytes long.
 Data: <@ &#134;&&#233;           > 40 05 86 26 E9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E926860540, 320 bytes long.
 Data: <&#192;W&#135;&&#233;   &#240; &#135;&&#233;   > C0 57 87 26 E9 01 00 00 F0 11 87 26 E9 01 00 00 
{274} normal block at 0x000001E9268759F0, 16 bytes long.
 Data: <&#192;d&#135;&&#233;           > C0 64 87 26 E9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E926875EF0, 16 bytes long.
 Data: < d&#135;&&#233;           > 98 64 87 26 E9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E926871370, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001E926875EA0, 16 bytes long.
 Data: <pd&#135;&&#233;           > 70 64 87 26 E9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E9268710D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001E9268754F0, 16 bytes long.
 Data: <&#184;c&#135;&&#233;           > B8 63 87 26 E9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E926875810, 16 bytes long.
 Data: < c&#135;&&#233;           > 90 63 87 26 E9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E9268755E0, 16 bytes long.
 Data: <hc&#135;&&#233;           > 68 63 87 26 E9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E926875B80, 16 bytes long.
 Data: <@c&#135;&&#233;           > 40 63 87 26 E9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E926875860, 16 bytes long.
 Data: < c&#135;&&#233;           > 18 63 87 26 E9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E926876030, 16 bytes long.
 Data: <&#240;b&#135;&&#233;           > F0 62 87 26 E9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E926875450, 16 bytes long.
 Data: <&#192;I&#135;&&#233;           > C0 49 87 26 E9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E9268749C0, 40 bytes long.
 Data: <PT&#135;&&#233;    &#159;T(&#233;   > 50 54 87 26 E9 01 00 00 80 9F 54 28 E9 01 00 00 
{260} normal block at 0x000001E926875310, 16 bytes long.
 Data: <&#208;b&#135;&&#233;           > D0 62 87 26 E9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E9268759A0, 16 bytes long.
 Data: <&#168;b&#135;&&#233;           > A8 62 87 26 E9 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E926870AD0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001E926875680, 16 bytes long.
 Data: < b&#135;&&#233;           > 80 62 87 26 E9 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001E926876280, 992 bytes long.
 Data: < V&#135;&&#233;   &#208; &#135;&&#233;   > 80 56 87 26 E9 01 00 00 D0 0A 87 26 E9 01 00 00 
{92} normal block at 0x000001E926870830, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001E92686D080, 16 bytes long.
 Data: <&#192; &#135;&&#233;           > C0 05 87 26 E9 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001E9268705C0, 40 bytes long.
 Data: < &#208;&#134;&&#233;   0 &#135;&&#233;   > 80 D0 86 26 E9 01 00 00 30 08 87 26 E9 01 00 00 
{69} normal block at 0x000001E92686DBC0, 16 bytes long.
 Data: < &#234;&#220; &#247;           > 80 EA DC 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E92686D1C0, 16 bytes long.
 Data: <@&#233;&#220; &#247;           > 40 E9 DC 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E92686D5D0, 16 bytes long.
 Data: <&#248;W&#217; &#247;           > F8 57 D9 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E92686D440, 16 bytes long.
 Data: <&#216;W&#217; &#247;           > D8 57 D9 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E92686D3F0, 16 bytes long.
 Data: <P &#217; &#247;           > 50 04 D9 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E92686D170, 16 bytes long.
 Data: <0 &#217; &#247;           > 30 04 D9 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E92686D210, 16 bytes long.
 Data: <&#224; &#217; &#247;           > E0 02 D9 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E92686CF90, 16 bytes long.
 Data: <  &#217; &#247;           > 10 04 D9 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E92686DDA0, 16 bytes long.
 Data: <p &#217; &#247;           > 70 04 D9 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E92686D3A0, 16 bytes long.
 Data: < &#192;&#215; &#247;           > 18 C0 D7 1E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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