Task 38609602

Name MCL1_A15_A13_r0_5-QUICO_ATM_OpenFF_MCL1-3-6-RND6152_0
Workunit 31562626
Created 15 Apr 2026, 1:08:14 UTC
Sent 15 Apr 2026, 1:08:42 UTC
Report deadline 20 Apr 2026, 1:08:42 UTC
Received 15 Apr 2026, 6:16:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651883
Run time 5 hours 7 min 33 sec
CPU time 5 hours 7 min 13 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 14,907.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 510.04 MB
Peak swap size 18.72 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
03:09:34 (15784): wrapper (7.9.26016): starting
03:09:34 (15784): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A13_0.pdb
QB_A15_A13_0.xml
QB_A15_A13.inpcrd
QB_A15_A13_input.yaml
QB_A15_A13.pdb
QB_A15_A13.prmtop
QB_A15_A13_sys.xml
run.bat
run.sh
03:09:35 (15784): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:09:35 (15784): 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\2\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\2\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
08:14:55 (15784): C:/Windows/system32/cmd.exe exited; CPU time 18433.062500
08:14:56 (15784): 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: 5632867 bytes.
Dumping objects ->
{3835202} normal block at 0x000000000269D690, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835191} normal block at 0x0000000000445D00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x00000000004458A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835169} normal block at 0x0000000000445BB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835158} normal block at 0x0000000000445910, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835127} normal block at 0x00000000026E7030, 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) : {3835114} normal block at 0x000000000043E130, 8 bytes long.
 Data: <        > 00 00 8D 00 00 00 00 00 
{3833953} normal block at 0x000000000043E2C0, 8 bytes long.
 Data: < &#235;Q     > 80 EB 51 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000000000431FF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000000004324C0, 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 0x0000000000446DF0, 16 bytes long.
 Data: <&#216;qD             > D8 71 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000000000446CB0, 16 bytes long.
 Data: <&#176;qD             > B0 71 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000000000442240, 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 0x00000000004466C0, 16 bytes long.
 Data: < qD             > 88 71 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000000000446080, 16 bytes long.
 Data: <`qD             > 60 71 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000000000446490, 16 bytes long.
 Data: <8qD             > 38 71 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000000000446B70, 16 bytes long.
 Data: < qD             > 10 71 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000000004459F0, 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 0x0000000000446120, 16 bytes long.
 Data: <x C             > 78 13 43 00 00 00 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000000004421E0, 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 0x0000000000446850, 16 bytes long.
 Data: <P C             > 50 13 43 00 00 00 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000000000446620, 16 bytes long.
 Data: <( C             > 28 13 43 00 00 00 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000000000446B20, 16 bytes long.
 Data: <  C             > 00 13 43 00 00 00 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000000000446990, 16 bytes long.
 Data: <&#216; C             > D8 12 43 00 00 00 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000000000446BC0, 16 bytes long.
 Data: <&#176; C             > B0 12 43 00 00 00 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000000000446AD0, 16 bytes long.
 Data: <  C             > 88 12 43 00 00 00 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000000000441D00, 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 0x00000000004462B0, 16 bytes long.
 Data: <` C             > 60 12 43 00 00 00 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000000000431260, 320 bytes long.
 Data: <&#176;bD       D     > B0 62 44 00 00 00 00 00 00 1D 44 00 00 00 00 00 
{272} normal block at 0x00000000004465D0, 16 bytes long.
 Data: <&#240;pD             > F0 70 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000000000446260, 16 bytes long.
 Data: <&#200;pD             > C8 70 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000000000441B20, 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 0x00000000004467B0, 16 bytes long.
 Data: <&#160;pD             > A0 70 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000000000441AC0, 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 0x0000000000446C60, 16 bytes long.
 Data: <&#232;oD             > E8 6F 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000000000446350, 16 bytes long.
 Data: <&#192;oD             > C0 6F 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000000000446DA0, 16 bytes long.
 Data: < oD             > 98 6F 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000000004460D0, 16 bytes long.
 Data: <poD             > 70 6F 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000000004464E0, 16 bytes long.
 Data: <HoD             > 48 6F 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000000000446D50, 16 bytes long.
 Data: < oD             > 20 6F 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000000000446D00, 16 bytes long.
 Data: <@[D             > 40 5B 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000000000445B40, 40 bytes long.
 Data: < mD     0pn     > 00 6D 44 00 00 00 00 00 30 70 6E 02 00 00 00 00 
{258} normal block at 0x0000000000446300, 16 bytes long.
 Data: < oD             > 00 6F 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000000000446800, 16 bytes long.
 Data: <&#216;nD             > D8 6E 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000000000441580, 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 0x00000000004463F0, 16 bytes long.
 Data: <&#176;nD             > B0 6E 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000000000446EB0, 992 bytes long.
 Data: <&#240;cD       D     > F0 63 44 00 00 00 00 00 80 15 44 00 00 00 00 00 
{90} normal block at 0x0000000000441A60, 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 0x000000000043E8B0, 16 bytes long.
 Data: <p D             > 70 12 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000000000441270, 40 bytes long.
 Data: <&#176;&#232;C     ` D     > B0 E8 43 00 00 00 00 00 60 1A 44 00 00 00 00 00 
{67} normal block at 0x000000000043DCD0, 16 bytes long.
 Data: < &#234;s9&#246;           > 80 EA 73 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000000000043E770, 16 bytes long.
 Data: <@&#233;s9&#246;           > 40 E9 73 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000000000043DE60, 16 bytes long.
 Data: <&#248;Wp9&#246;           > F8 57 70 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000000000043E270, 16 bytes long.
 Data: <&#216;Wp9&#246;           > D8 57 70 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000000000043E4F0, 16 bytes long.
 Data: <P p9&#246;           > 50 04 70 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000000000043DEB0, 16 bytes long.
 Data: <0 p9&#246;           > 30 04 70 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000000000043E6D0, 16 bytes long.
 Data: <&#224; p9&#246;           > E0 02 70 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000000000043DE10, 16 bytes long.
 Data: <  p9&#246;           > 10 04 70 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000000000043E680, 16 bytes long.
 Data: <p p9&#246;           > 70 04 70 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000000000043E720, 16 bytes long.
 Data: < &#192;n9&#246;           > 18 C0 6E 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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