Task 38640583

Name MCL1_RE_A33_A38_r0_4-QUICO_ATM_GAFF2_NAGL_MCL1_RE-3-6-RND6592_2
Workunit 31581224
Created 1 May 2026, 17:04:20 UTC
Sent 1 May 2026, 17:04:24 UTC
Report deadline 6 May 2026, 17:04:24 UTC
Received 1 May 2026, 21:46:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638290
Run time 2 hours 12 min 21 sec
CPU time 2 hours 2 min 56 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 52,231.72 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 515.29 MB
Peak swap size 12.71 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
15:34:25 (14664): wrapper (7.9.26016): starting
15:34:25 (14664): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A38_0.pdb
QB_A33_A38_0.xml
QB_A33_A38.inpcrd
QB_A33_A38_input.yaml
QB_A33_A38.pdb
QB_A33_A38.prmtop
QB_A33_A38_sys.xml
run.bat
run.sh
15:34:26 (14664): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:34:26 (14664): 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\32\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\32\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
17:45:54 (14664): C:/Windows/system32/cmd.exe exited; CPU time 7376.468750
17:45:54 (14664): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 152038535 bytes.
Dumping objects ->
{3835272} normal block at 0x00000190E16CC660, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835261} normal block at 0x00000190DF9045B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835250} normal block at 0x00000190DF904CB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835239} normal block at 0x00000190DF904C40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x00000190DF904BD0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835197} normal block at 0x00000190E1719940, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835186} normal block at 0x00000190DF95C030, 140 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) : {3835183} normal block at 0x00000190DF8FFE00, 8 bytes long.
 Data: <  &#233;&#223;    > 00 00 E9 DF 90 01 00 00 
{3834563} normal block at 0x00000190DF95C780, 140 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 0x00000190DF900490, 8 bytes long.
 Data: < Bw&#225;    > 80 42 77 E1 90 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000190DF8F5C80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000190DF8F79F0, 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 0x00000190DF905630, 16 bytes long.
 Data: < g &#223;            > 88 67 90 DF 90 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000190DF905D60, 16 bytes long.
 Data: <`g &#223;            > 60 67 90 DF 90 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000190DF901110, 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 0x00000190DF905F40, 16 bytes long.
 Data: <8g &#223;            > 38 67 90 DF 90 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000190DF905C20, 16 bytes long.
 Data: < g &#223;            > 10 67 90 DF 90 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000190DF905720, 16 bytes long.
 Data: <&#232;f &#223;            > E8 66 90 DF 90 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000190DF905F90, 16 bytes long.
 Data: <&#192;f &#223;            > C0 66 90 DF 90 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000190DF904A10, 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 0x00000190DF9063F0, 16 bytes long.
 Data: <(&#182;&#142;&#223;            > 28 B6 8E DF 90 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000190DF901410, 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 0x00000190DF905D10, 16 bytes long.
 Data: < &#182;&#142;&#223;            > 00 B6 8E DF 90 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000190DF9055E0, 16 bytes long.
 Data: <&#216;&#181;&#142;&#223;            > D8 B5 8E DF 90 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000190DF9059A0, 16 bytes long.
 Data: <&#176;&#181;&#142;&#223;            > B0 B5 8E DF 90 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000190DF905810, 16 bytes long.
 Data: < &#181;&#142;&#223;            > 88 B5 8E DF 90 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000190DF906260, 16 bytes long.
 Data: <`&#181;&#142;&#223;            > 60 B5 8E DF 90 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000190DF905A90, 16 bytes long.
 Data: <8&#181;&#142;&#223;            > 38 B5 8E DF 90 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000190DF900AB0, 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 0x00000190DF9063A0, 16 bytes long.
 Data: < &#181;&#142;&#223;            > 10 B5 8E DF 90 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000190DF8EB510, 320 bytes long.
 Data: <&#160;c &#223;    &#176;  &#223;    > A0 63 90 DF 90 01 00 00 B0 0A 90 DF 90 01 00 00 
{274} normal block at 0x00000190DF905DB0, 16 bytes long.
 Data: <&#160;f &#223;            > A0 66 90 DF 90 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000190DF905B80, 16 bytes long.
 Data: <xf &#223;            > 78 66 90 DF 90 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000190DF900C30, 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 0x00000190DF906300, 16 bytes long.
 Data: <Pf &#223;            > 50 66 90 DF 90 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000190DF900FF0, 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 0x00000190DF905EF0, 16 bytes long.
 Data: < e &#223;            > 98 65 90 DF 90 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000190DF9060D0, 16 bytes long.
 Data: <pe &#223;            > 70 65 90 DF 90 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000190DF9061C0, 16 bytes long.
 Data: <He &#223;            > 48 65 90 DF 90 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000190DF906120, 16 bytes long.
 Data: < e &#223;            > 20 65 90 DF 90 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000190DF905CC0, 16 bytes long.
 Data: <&#248;d &#223;            > F8 64 90 DF 90 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000190DF905540, 16 bytes long.
 Data: <&#208;d &#223;            > D0 64 90 DF 90 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000190DF905FE0, 16 bytes long.
 Data: < F &#223;            > 90 46 90 DF 90 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000190DF904690, 40 bytes long.
 Data: <&#224;_ &#223;    @ q&#225;    > E0 5F 90 DF 90 01 00 00 40 99 71 E1 90 01 00 00 
{260} normal block at 0x00000190DF905C70, 16 bytes long.
 Data: <&#176;d &#223;            > B0 64 90 DF 90 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000190DF905EA0, 16 bytes long.
 Data: < d &#223;            > 88 64 90 DF 90 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000190DF9010B0, 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 0x00000190DF905BD0, 16 bytes long.
 Data: <`d &#223;            > 60 64 90 DF 90 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000190DF906460, 992 bytes long.
 Data: <&#208;[ &#223;    &#176;  &#223;    > D0 5B 90 DF 90 01 00 00 B0 10 90 DF 90 01 00 00 
{92} normal block at 0x00000190DF901170, 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 0x00000190DF8FF720, 16 bytes long.
 Data: <&#160;&#245; &#223;            > A0 F5 8F DF 90 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000190DF8FF5A0, 40 bytes long.
 Data: < &#247; &#223;    p  &#223;    > 20 F7 8F DF 90 01 00 00 70 11 90 DF 90 01 00 00 
{69} normal block at 0x00000190DF900440, 16 bytes long.
 Data: < &#234;&#238; &#247;           > 80 EA EE 14 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000190DF8FFB80, 16 bytes long.
 Data: <@&#233;&#238; &#247;           > 40 E9 EE 14 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000190DF900170, 16 bytes long.
 Data: <&#248;W&#235; &#247;           > F8 57 EB 14 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000190DF8FF8B0, 16 bytes long.
 Data: <&#216;W&#235; &#247;           > D8 57 EB 14 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000190DF9003F0, 16 bytes long.
 Data: <P &#235; &#247;           > 50 04 EB 14 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000190DF8FF860, 16 bytes long.
 Data: <0 &#235; &#247;           > 30 04 EB 14 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000190DF8FF900, 16 bytes long.
 Data: <&#224; &#235; &#247;           > E0 02 EB 14 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000190DF8FF810, 16 bytes long.
 Data: <  &#235; &#247;           > 10 04 EB 14 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000190DF8FF7C0, 16 bytes long.
 Data: <p &#235; &#247;           > 70 04 EB 14 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000190DF8FFD60, 16 bytes long.
 Data: < &#192;&#233; &#247;           > 18 C0 E9 14 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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