Task 38629419

Name MCL1_RE_A06_A16_r0_2-QUICO_ATM_GAFF2_NAGL_MCL1_RE-3-6-RND3150_0
Workunit 31578888
Created 25 Apr 2026, 3:54:39 UTC
Sent 25 Apr 2026, 3:54:44 UTC
Report deadline 30 Apr 2026, 3:54:44 UTC
Received 26 Apr 2026, 0:42:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638061
Run time 2 hours 52 min 51 sec
CPU time 2 hours 52 min 51 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,398.56 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 484.98 MB
Peak swap size 12.52 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
16:48:55 (32468): wrapper (7.9.26016): starting
16:48:55 (32468): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A16_0.pdb
QB_A06_A16_0.xml
QB_A06_A16.inpcrd
QB_A06_A16_input.yaml
QB_A06_A16.pdb
QB_A06_A16.prmtop
QB_A06_A16_sys.xml
run.bat
run.sh
16:48:56 (32468): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:48:56 (32468): 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
19:40:53 (32468): C:/Windows/system32/cmd.exe exited; CPU time 10371.296875
19:40:53 (32468): 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: 143117603 bytes.
Dumping objects ->
{3835231} normal block at 0x00000214AC20C3B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x00000214AC20C810, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835209} normal block at 0x00000214AC20C8F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835198} normal block at 0x00000214AA564B30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835187} normal block at 0x00000214AA564AC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835156} normal block at 0x00000214AC254020, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835145} normal block at 0x00000214AC26EF70, 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) : {3835142} normal block at 0x00000214AA55D5C0, 8 bytes long.
 Data: <  P&#170;    > 00 00 50 AA 14 02 00 00 
{3834540} normal block at 0x00000214AC26E890, 102 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 0x00000214AA55D2A0, 8 bytes long.
 Data: < &#215;T&#170;    > 00 D7 54 AA 14 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000214AA551270, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000214AA551B50, 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 0x00000214AA5658C0, 16 bytes long.
 Data: <&#168;fV&#170;            > A8 66 56 AA 14 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000214AA566090, 16 bytes long.
 Data: < fV&#170;            > 80 66 56 AA 14 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000214AA561430, 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 0x00000214AA565EB0, 16 bytes long.
 Data: <XfV&#170;            > 58 66 56 AA 14 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000214AA565F50, 16 bytes long.
 Data: <0fV&#170;            > 30 66 56 AA 14 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000214AA566040, 16 bytes long.
 Data: < fV&#170;            > 08 66 56 AA 14 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000214AA565960, 16 bytes long.
 Data: <&#224;eV&#170;            > E0 65 56 AA 14 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000214AA564DD0, 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 0x00000214AA565870, 16 bytes long.
 Data: <8 U&#170;            > 38 07 55 AA 14 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000214AA560D10, 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 0x00000214AA5657D0, 16 bytes long.
 Data: <  U&#170;            > 10 07 55 AA 14 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000214AA566130, 16 bytes long.
 Data: <&#232; U&#170;            > E8 06 55 AA 14 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000214AA565D70, 16 bytes long.
 Data: <&#192; U&#170;            > C0 06 55 AA 14 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000214AA565CD0, 16 bytes long.
 Data: <  U&#170;            > 98 06 55 AA 14 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000214AA5659B0, 16 bytes long.
 Data: <p U&#170;            > 70 06 55 AA 14 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000214AA5661D0, 16 bytes long.
 Data: <H U&#170;            > 48 06 55 AA 14 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000214AA560C50, 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 0x00000214AA565AF0, 16 bytes long.
 Data: <  U&#170;            > 20 06 55 AA 14 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000214AA550620, 320 bytes long.
 Data: <&#240;ZV&#170;    P V&#170;    > F0 5A 56 AA 14 02 00 00 50 0C 56 AA 14 02 00 00 
{275} normal block at 0x00000214AA5660E0, 16 bytes long.
 Data: <&#192;eV&#170;            > C0 65 56 AA 14 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000214AA565640, 16 bytes long.
 Data: < eV&#170;            > 98 65 56 AA 14 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000214AA5612B0, 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 0x00000214AA565FF0, 16 bytes long.
 Data: <peV&#170;            > 70 65 56 AA 14 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000214AA560FB0, 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 0x00000214AA565E60, 16 bytes long.
 Data: <&#184;dV&#170;            > B8 64 56 AA 14 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000214AA565AA0, 16 bytes long.
 Data: < dV&#170;            > 90 64 56 AA 14 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000214AA565550, 16 bytes long.
 Data: <hdV&#170;            > 68 64 56 AA 14 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000214AA566220, 16 bytes long.
 Data: <@dV&#170;            > 40 64 56 AA 14 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000214AA565B90, 16 bytes long.
 Data: < dV&#170;            > 18 64 56 AA 14 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000214AA565C80, 16 bytes long.
 Data: <&#240;cV&#170;            > F0 63 56 AA 14 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000214AA565BE0, 16 bytes long.
 Data: <`MV&#170;            > 60 4D 56 AA 14 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000214AA564D60, 40 bytes long.
 Data: <&#224;[V&#170;     @%&#172;    > E0 5B 56 AA 14 02 00 00 20 40 25 AC 14 02 00 00 
{261} normal block at 0x00000214AA5653C0, 16 bytes long.
 Data: <&#208;cV&#170;            > D0 63 56 AA 14 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000214AA565780, 16 bytes long.
 Data: <&#168;cV&#170;            > A8 63 56 AA 14 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000214AA561550, 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 0x00000214AA5655F0, 16 bytes long.
 Data: < cV&#170;            > 80 63 56 AA 14 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000214AA566380, 992 bytes long.
 Data: <&#240;UV&#170;    P V&#170;    > F0 55 56 AA 14 02 00 00 50 15 56 AA 14 02 00 00 
{93} normal block at 0x00000214AA560AD0, 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 0x00000214AA55DD40, 16 bytes long.
 Data: < HV&#170;            > 20 48 56 AA 14 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000214AA564820, 40 bytes long.
 Data: <@&#221;U&#170;    &#208; V&#170;    > 40 DD 55 AA 14 02 00 00 D0 0A 56 AA 14 02 00 00 
{70} normal block at 0x00000214AA55DDE0, 16 bytes long.
 Data: < &#234;oh&#247;           > 80 EA 6F 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000214AA55D700, 16 bytes long.
 Data: <@&#233;oh&#247;           > 40 E9 6F 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000214AA55D610, 16 bytes long.
 Data: <&#248;Wlh&#247;           > F8 57 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000214AA55D7F0, 16 bytes long.
 Data: <&#216;Wlh&#247;           > D8 57 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000214AA55D430, 16 bytes long.
 Data: <P lh&#247;           > 50 04 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000214AA55D070, 16 bytes long.
 Data: <0 lh&#247;           > 30 04 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000214AA55D520, 16 bytes long.
 Data: <&#224; lh&#247;           > E0 02 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000214AA55D340, 16 bytes long.
 Data: <  lh&#247;           > 10 04 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000214AA55D6B0, 16 bytes long.
 Data: <p lh&#247;           > 70 04 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000214AA55D570, 16 bytes long.
 Data: < &#192;jh&#247;           > 18 C0 6A 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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