Task 38634272

Name MCL1_RE_A40_A11_r0_2-QUICO_ATM_GAFF2_NAGL_MCL1_RE-4-6-RND1162_1
Workunit 31582610
Created 27 Apr 2026, 21:55:18 UTC
Sent 27 Apr 2026, 21:55:22 UTC
Report deadline 2 May 2026, 21:55:22 UTC
Received 29 Apr 2026, 1:07:09 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 631001
Run time 7 hours 2 min 57 sec
CPU time 5 hours 39 min 8 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 13,077.80 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 534.37 MB
Peak swap size 8.08 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:06:00 (24760): wrapper (7.9.26016): starting
14:06:00 (24760): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A40_A11_0.pdb
QB_A40_A11_0.xml
QB_A40_A11.inpcrd
QB_A40_A11_input.yaml
QB_A40_A11.pdb
QB_A40_A11.prmtop
QB_A40_A11_sys.xml
run.bat
run.sh
14:06:01 (24760): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:06:01 (24760): 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\5\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\5\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
21:06:33 (24760): C:/Windows/system32/cmd.exe exited; CPU time 20348.484375
21:06:33 (24760): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 443801809 bytes.
Dumping objects ->
{3835430} normal block at 0x00000205AD55C960, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835419} normal block at 0x00000205AB784C70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835408} normal block at 0x00000205AB784B20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835397} normal block at 0x00000205AB784B90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835386} normal block at 0x00000205AB784AB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835355} normal block at 0x00000205AD5A3840, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835342} normal block at 0x00000205AB77DB60, 8 bytes long.
 Data: <  p&#171;    > 00 00 70 AB 05 02 00 00 
{3833959} normal block at 0x00000205AB77DDE0, 8 bytes long.
 Data: <p&#214;v&#171;    > 70 D6 76 AB 05 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000205AB770E20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000205AB772180, 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 0x00000205AB785740, 16 bytes long.
 Data: <&#216;dx&#171;            > D8 64 78 AB 05 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000205AB785DD0, 16 bytes long.
 Data: <&#176;dx&#171;            > B0 64 78 AB 05 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000205AB7807E0, 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 0x00000205AB786000, 16 bytes long.
 Data: < dx&#171;            > 88 64 78 AB 05 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000205AB785290, 16 bytes long.
 Data: <`dx&#171;            > 60 64 78 AB 05 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000205AB785880, 16 bytes long.
 Data: <8dx&#171;            > 38 64 78 AB 05 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000205AB785D80, 16 bytes long.
 Data: < dx&#171;            > 10 64 78 AB 05 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000205AB784C00, 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 0x00000205AB785D30, 16 bytes long.
 Data: <&#168; w&#171;            > A8 06 77 AB 05 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000205AB780720, 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 0x00000205AB785CE0, 16 bytes long.
 Data: <  w&#171;            > 80 06 77 AB 05 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000205AB785C90, 16 bytes long.
 Data: <X w&#171;            > 58 06 77 AB 05 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000205AB785BF0, 16 bytes long.
 Data: <0 w&#171;            > 30 06 77 AB 05 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000205AB785FB0, 16 bytes long.
 Data: <  w&#171;            > 08 06 77 AB 05 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000205AB785970, 16 bytes long.
 Data: <&#224; w&#171;            > E0 05 77 AB 05 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000205AB7851F0, 16 bytes long.
 Data: <&#184; w&#171;            > B8 05 77 AB 05 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000205AB781560, 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 0x00000205AB785BA0, 16 bytes long.
 Data: <  w&#171;            > 90 05 77 AB 05 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000205AB770590, 320 bytes long.
 Data: <&#160;[x&#171;    ` x&#171;    > A0 5B 78 AB 05 02 00 00 60 15 78 AB 05 02 00 00 
{275} normal block at 0x00000205AB785B50, 16 bytes long.
 Data: <&#240;cx&#171;            > F0 63 78 AB 05 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000205AB785830, 16 bytes long.
 Data: <&#200;cx&#171;            > C8 63 78 AB 05 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000205AB780BA0, 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 0x00000205AB7853D0, 16 bytes long.
 Data: <&#160;cx&#171;            > A0 63 78 AB 05 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000205AB780F00, 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 0x00000205AB785E70, 16 bytes long.
 Data: <&#232;bx&#171;            > E8 62 78 AB 05 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000205AB785B00, 16 bytes long.
 Data: <&#192;bx&#171;            > C0 62 78 AB 05 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000205AB785AB0, 16 bytes long.
 Data: < bx&#171;            > 98 62 78 AB 05 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000205AB786050, 16 bytes long.
 Data: <pbx&#171;            > 70 62 78 AB 05 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000205AB7856F0, 16 bytes long.
 Data: <Hbx&#171;            > 48 62 78 AB 05 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000205AB785920, 16 bytes long.
 Data: < bx&#171;            > 20 62 78 AB 05 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000205AB785F10, 16 bytes long.
 Data: <`Ix&#171;            > 60 49 78 AB 05 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000205AB784960, 40 bytes long.
 Data: < _x&#171;    @8Z&#173;    > 10 5F 78 AB 05 02 00 00 40 38 5A AD 05 02 00 00 
{261} normal block at 0x00000205AB785A60, 16 bytes long.
 Data: < bx&#171;            > 00 62 78 AB 05 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000205AB785600, 16 bytes long.
 Data: <&#216;ax&#171;            > D8 61 78 AB 05 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000205AB780780, 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 0x00000205AB7857E0, 16 bytes long.
 Data: <&#176;ax&#171;            > B0 61 78 AB 05 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000205AB7861B0, 992 bytes long.
 Data: <&#224;Wx&#171;      x&#171;    > E0 57 78 AB 05 02 00 00 80 07 78 AB 05 02 00 00 
{93} normal block at 0x00000205AB781320, 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 0x00000205AB77D930, 16 bytes long.
 Data: <`&#228;v&#171;            > 60 E4 76 AB 05 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000205AB76E460, 40 bytes long.
 Data: <0&#217;w&#171;      x&#171;    > 30 D9 77 AB 05 02 00 00 20 13 78 AB 05 02 00 00 
{70} normal block at 0x00000205AB77CFD0, 16 bytes long.
 Data: < &#234;:0&#247;           > 80 EA 3A 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000205AB77DAC0, 16 bytes long.
 Data: <@&#233;:0&#247;           > 40 E9 3A 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000205AB77D7A0, 16 bytes long.
 Data: <&#248;W70&#247;           > F8 57 37 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000205AB77DA20, 16 bytes long.
 Data: <&#216;W70&#247;           > D8 57 37 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000205AB77D700, 16 bytes long.
 Data: <P 70&#247;           > 50 04 37 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000205AB77D480, 16 bytes long.
 Data: <0 70&#247;           > 30 04 37 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000205AB77D660, 16 bytes long.
 Data: <&#224; 70&#247;           > E0 02 37 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000205AB77DE30, 16 bytes long.
 Data: <  70&#247;           > 10 04 37 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000205AB77D8E0, 16 bytes long.
 Data: <p 70&#247;           > 70 04 37 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000205AB77D3E0, 16 bytes long.
 Data: < &#192;50&#247;           > 18 C0 35 30 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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