Task 38613712

Name MCL1_A22_A24_r0_5-QUICO_ATM_OpenFF_MCL1-4-6-RND2056_0
Workunit 31566150
Created 17 Apr 2026, 0:27:00 UTC
Sent 17 Apr 2026, 0:27:10 UTC
Report deadline 22 Apr 2026, 0:27:10 UTC
Received 17 Apr 2026, 12:58:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649650
Run time 4 hours 26 min 5 sec
CPU time 3 hours 54 min 32 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,154.93 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 454.19 MB
Peak swap size 12.58 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
03:21:34 (13272): wrapper (7.9.26016): starting
03:21:34 (13272): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A24_0.pdb
QB_A22_A24_0.xml
QB_A22_A24.inpcrd
QB_A22_A24_input.yaml
QB_A22_A24.pdb
QB_A22_A24.prmtop
QB_A22_A24_sys.xml
run.bat
run.sh
03:21:35 (13272): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:21:35 (13272): 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
07:47:01 (13272): C:/Windows/system32/cmd.exe exited; CPU time 14072.750000
07:47:01 (13272): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 197149219 bytes.
Dumping objects ->
{3835566} normal block at 0x0000026742BE7A50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835555} normal block at 0x0000026742BE79E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835544} normal block at 0x0000026742BE7E40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835533} normal block at 0x0000026742BE7740, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835522} normal block at 0x0000026742BE7DD0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835491} normal block at 0x0000026744A07250, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835480} normal block at 0x0000026742BD1D40, 235 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) : {3835477} normal block at 0x0000026742BDF100, 8 bytes long.
 Data: <   Cg   > 00 00 11 43 67 02 00 00 
{3834701} normal block at 0x0000026742BCBE10, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x0000026742BDF010, 8 bytes long.
 Data: <P&#228;&#145;Dg   > 50 E4 91 44 67 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000026742BD2790, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000026742BD3A80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000026742BE6DC0, 16 bytes long.
 Data: <H &#190;Bg           > 48 1D BE 42 67 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000026742BE74F0, 16 bytes long.
 Data: <  &#190;Bg           > 20 1D BE 42 67 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026742BE2230, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000026742BE6EB0, 16 bytes long.
 Data: <&#248; &#190;Bg           > F8 1C BE 42 67 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000026742BE7040, 16 bytes long.
 Data: <&#208; &#190;Bg           > D0 1C BE 42 67 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000026742BE6F50, 16 bytes long.
 Data: <&#168; &#190;Bg           > A8 1C BE 42 67 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000026742BE6870, 16 bytes long.
 Data: <  &#190;Bg           > 80 1C BE 42 67 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000026742BE77B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000026742BE6D70, 16 bytes long.
 Data: <x &#189;Bg           > 78 0C BD 42 67 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000026742BE2AD0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000026742BE74A0, 16 bytes long.
 Data: <P &#189;Bg           > 50 0C BD 42 67 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000026742BE73B0, 16 bytes long.
 Data: <( &#189;Bg           > 28 0C BD 42 67 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000026742BE6780, 16 bytes long.
 Data: <  &#189;Bg           > 00 0C BD 42 67 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000026742BE6960, 16 bytes long.
 Data: <&#216; &#189;Bg           > D8 0B BD 42 67 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000026742BE6AA0, 16 bytes long.
 Data: <&#176; &#189;Bg           > B0 0B BD 42 67 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000026742BE6D20, 16 bytes long.
 Data: <  &#189;Bg           > 88 0B BD 42 67 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026742BE24D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000026742BE71D0, 16 bytes long.
 Data: <` &#189;Bg           > 60 0B BD 42 67 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000026742BD0B60, 320 bytes long.
 Data: <&#208;q&#190;Bg   &#208;$&#190;Bg   > D0 71 BE 42 67 02 00 00 D0 24 BE 42 67 02 00 00 
{272} normal block at 0x0000026742BE7450, 16 bytes long.
 Data: <` &#190;Bg           > 60 1C BE 42 67 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000026742BE6B40, 16 bytes long.
 Data: <8 &#190;Bg           > 38 1C BE 42 67 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026742BE2350, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000026742BE7590, 16 bytes long.
 Data: <  &#190;Bg           > 10 1C BE 42 67 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000026742BE2DD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000026742BE6B90, 16 bytes long.
 Data: <X &#190;Bg           > 58 1B BE 42 67 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000026742BE72C0, 16 bytes long.
 Data: <0 &#190;Bg           > 30 1B BE 42 67 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000026742BE69B0, 16 bytes long.
 Data: <  &#190;Bg           > 08 1B BE 42 67 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000026742BE7090, 16 bytes long.
 Data: <&#224; &#190;Bg           > E0 1A BE 42 67 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000026742BE6CD0, 16 bytes long.
 Data: <&#184; &#190;Bg           > B8 1A BE 42 67 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000026742BE6FF0, 16 bytes long.
 Data: <  &#190;Bg           > 90 1A BE 42 67 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000026742BE7270, 16 bytes long.
 Data: < y&#190;Bg           > 00 79 BE 42 67 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000026742BE7900, 40 bytes long.
 Data: <pr&#190;Bg   Pr&#160;Dg   > 70 72 BE 42 67 02 00 00 50 72 A0 44 67 02 00 00 
{258} normal block at 0x0000026742BE70E0, 16 bytes long.
 Data: <p &#190;Bg           > 70 1A BE 42 67 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000026742BE7180, 16 bytes long.
 Data: <H &#190;Bg           > 48 1A BE 42 67 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000026742BE2950, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000026742BE6C80, 16 bytes long.
 Data: <  &#190;Bg           > 20 1A BE 42 67 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000026742BE1A20, 992 bytes long.
 Data: < l&#190;Bg   P)&#190;Bg   > 80 6C BE 42 67 02 00 00 50 29 BE 42 67 02 00 00 
{90} normal block at 0x0000026742BE23B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000026742BDEF70, 16 bytes long.
 Data: <&#192;&#173;&#188;Bg           > C0 AD BC 42 67 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000026742BCADC0, 40 bytes long.
 Data: <p&#239;&#189;Bg   &#176;#&#190;Bg   > 70 EF BD 42 67 02 00 00 B0 23 BE 42 67 02 00 00 
{67} normal block at 0x0000026742BDF880, 16 bytes long.
 Data: < &#234; &#241;&#247;           > 80 EA 10 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000026742BDF650, 16 bytes long.
 Data: <@&#233; &#241;&#247;           > 40 E9 10 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000026742BDEF20, 16 bytes long.
 Data: <&#248;W &#241;&#247;           > F8 57 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000026742BDEC50, 16 bytes long.
 Data: <&#216;W &#241;&#247;           > D8 57 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000026742BDECF0, 16 bytes long.
 Data: <P  &#241;&#247;           > 50 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000026742BDEFC0, 16 bytes long.
 Data: <0  &#241;&#247;           > 30 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000026742BDF150, 16 bytes long.
 Data: <&#224;  &#241;&#247;           > E0 02 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000026742BDEED0, 16 bytes long.
 Data: <   &#241;&#247;           > 10 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000026742BDF7E0, 16 bytes long.
 Data: <p  &#241;&#247;           > 70 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000026742BDF240, 16 bytes long.
 Data: < &#192; &#241;&#247;           > 18 C0 0B F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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