Task 38628536

Name MCL1_RE_A42_A37_r0_5-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-2-6-RND7532_0
Workunit 31578159
Created 24 Apr 2026, 19:39:20 UTC
Sent 24 Apr 2026, 19:39:29 UTC
Report deadline 29 Apr 2026, 19:39:29 UTC
Received 25 Apr 2026, 6:25:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 622645
Run time 1 hours 57 min 12 sec
CPU time 1 hours 57 min 12 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 46,098.30 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 503.42 MB
Peak swap size 6.63 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
06:30:08 (26908): wrapper (7.9.26016): starting
06:30:08 (26908): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A42_A37_0.pdb
QB_A42_A37_0.xml
QB_A42_A37.inpcrd
QB_A42_A37_input.yaml
QB_A42_A37.pdb
QB_A42_A37.prmtop
QB_A42_A37_sys.xml
run.bat
run.sh
06:30:09 (26908): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:30:09 (26908): 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\1\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\1\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
08:25:19 (26908): C:/Windows/system32/cmd.exe exited; CPU time 7032.875000
08:25:19 (26908): 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: 124819525 bytes.
Dumping objects ->
{3835275} normal block at 0x000001A4AD639E00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835264} normal block at 0x000001A4AD63A1F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835253} normal block at 0x000001A4AD615310, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835242} normal block at 0x000001A4AD6153F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835231} normal block at 0x000001A4AD615000, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835200} normal block at 0x000001A4AF266050, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835189} normal block at 0x000001A4AF27E660, 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) : {3835186} normal block at 0x000001A4AD60DE20, 8 bytes long.
 Data: <  Y&#173;&#164;   > 00 00 59 AD A4 01 00 00 
{3834568} normal block at 0x000001A4AF27F160, 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 0x000001A4AD60E1E0, 8 bytes long.
 Data: < &#217;_&#173;&#164;   > 10 D9 5F AD A4 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001A4AD600BC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001A4AD602150, 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 0x000001A4AD616170, 16 bytes long.
 Data: < na&#173;&#164;           > 18 6E 61 AD A4 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001A4AD616760, 16 bytes long.
 Data: <&#240;ma&#173;&#164;           > F0 6D 61 AD A4 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A4AD611CD0, 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 0x000001A4AD615F40, 16 bytes long.
 Data: <&#200;ma&#173;&#164;           > C8 6D 61 AD A4 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A4AD616710, 16 bytes long.
 Data: <&#160;ma&#173;&#164;           > A0 6D 61 AD A4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A4AD615F90, 16 bytes long.
 Data: <xma&#173;&#164;           > 78 6D 61 AD A4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A4AD616670, 16 bytes long.
 Data: <Pma&#173;&#164;           > 50 6D 61 AD A4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A4AD6150E0, 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 0x000001A4AD6164E0, 16 bytes long.
 Data: <  a&#173;&#164;           > 88 0E 61 AD A4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A4AD611D30, 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 0x000001A4AD615C70, 16 bytes long.
 Data: <` a&#173;&#164;           > 60 0E 61 AD A4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A4AD6162B0, 16 bytes long.
 Data: <8 a&#173;&#164;           > 38 0E 61 AD A4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A4AD616580, 16 bytes long.
 Data: <  a&#173;&#164;           > 10 0E 61 AD A4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A4AD6165D0, 16 bytes long.
 Data: <&#232; a&#173;&#164;           > E8 0D 61 AD A4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A4AD6163A0, 16 bytes long.
 Data: <&#192; a&#173;&#164;           > C0 0D 61 AD A4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A4AD615C20, 16 bytes long.
 Data: <  a&#173;&#164;           > 98 0D 61 AD A4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A4AD6115B0, 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 0x000001A4AD615BD0, 16 bytes long.
 Data: <p a&#173;&#164;           > 70 0D 61 AD A4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A4AD610D70, 320 bytes long.
 Data: <&#208;[a&#173;&#164;   &#176; a&#173;&#164;   > D0 5B 61 AD A4 01 00 00 B0 15 61 AD A4 01 00 00 
{275} normal block at 0x000001A4AD615B30, 16 bytes long.
 Data: <0ma&#173;&#164;           > 30 6D 61 AD A4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A4AD615B80, 16 bytes long.
 Data: < ma&#173;&#164;           > 08 6D 61 AD A4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A4AD611B50, 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 0x000001A4AD615FE0, 16 bytes long.
 Data: <&#224;la&#173;&#164;           > E0 6C 61 AD A4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A4AD611490, 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 0x000001A4AD616490, 16 bytes long.
 Data: <(la&#173;&#164;           > 28 6C 61 AD A4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A4AD6168A0, 16 bytes long.
 Data: < la&#173;&#164;           > 00 6C 61 AD A4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A4AD616990, 16 bytes long.
 Data: <&#216;ka&#173;&#164;           > D8 6B 61 AD A4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A4AD616850, 16 bytes long.
 Data: <&#176;ka&#173;&#164;           > B0 6B 61 AD A4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A4AD616530, 16 bytes long.
 Data: < ka&#173;&#164;           > 88 6B 61 AD A4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A4AD616440, 16 bytes long.
 Data: <`ka&#173;&#164;           > 60 6B 61 AD A4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A4AD616350, 16 bytes long.
 Data: <&#176;Ua&#173;&#164;           > B0 55 61 AD A4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A4AD6155B0, 40 bytes long.
 Data: <Pca&#173;&#164;   P`&&#175;&#164;   > 50 63 61 AD A4 01 00 00 50 60 26 AF A4 01 00 00 
{261} normal block at 0x000001A4AD616800, 16 bytes long.
 Data: <@ka&#173;&#164;           > 40 6B 61 AD A4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A4AD616260, 16 bytes long.
 Data: < ka&#173;&#164;           > 18 6B 61 AD A4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A4AD611850, 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 0x000001A4AD6163F0, 16 bytes long.
 Data: <&#240;ja&#173;&#164;           > F0 6A 61 AD A4 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001A4AD616AF0, 992 bytes long.
 Data: <&#240;ca&#173;&#164;   P a&#173;&#164;   > F0 63 61 AD A4 01 00 00 50 18 61 AD A4 01 00 00 
{93} normal block at 0x000001A4AD611130, 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 0x000001A4AD60D740, 16 bytes long.
 Data: < &#200;_&#173;&#164;           > 80 C8 5F AD A4 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001A4AD5FC880, 40 bytes long.
 Data: <@&#215;`&#173;&#164;   0 a&#173;&#164;   > 40 D7 60 AD A4 01 00 00 30 11 61 AD A4 01 00 00 
{70} normal block at 0x000001A4AD60D830, 16 bytes long.
 Data: < &#234;w&#145;&#247;           > 80 EA 77 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A4AD60D7E0, 16 bytes long.
 Data: <@&#233;w&#145;&#247;           > 40 E9 77 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A4AD60DD30, 16 bytes long.
 Data: <&#248;Wt&#145;&#247;           > F8 57 74 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A4AD60E0F0, 16 bytes long.
 Data: <&#216;Wt&#145;&#247;           > D8 57 74 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A4AD60E140, 16 bytes long.
 Data: <P t&#145;&#247;           > 50 04 74 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A4AD60E000, 16 bytes long.
 Data: <0 t&#145;&#247;           > 30 04 74 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A4AD60DD80, 16 bytes long.
 Data: <&#224; t&#145;&#247;           > E0 02 74 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A4AD60DC40, 16 bytes long.
 Data: <  t&#145;&#247;           > 10 04 74 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A4AD60E280, 16 bytes long.
 Data: <p t&#145;&#247;           > 70 04 74 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A4AD60D650, 16 bytes long.
 Data: < &#192;r&#145;&#247;           > 18 C0 72 91 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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