Task 38631334

Name MCL1_RE_A33_A41_r0_3-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-2-6-RND3789_0
Workunit 31580436
Created 25 Apr 2026, 21:53:14 UTC
Sent 25 Apr 2026, 21:53:38 UTC
Report deadline 30 Apr 2026, 21:53:38 UTC
Received 26 Apr 2026, 9:47:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638061
Run time 3 hours 5 min 23 sec
CPU time 3 hours 5 min 23 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 500.96 MB
Peak swap size 12.54 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
01:42:33 (13728): wrapper (7.9.26016): starting
01:42:33 (13728): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A41_0.pdb
QB_A33_A41_0.xml
QB_A33_A41.inpcrd
QB_A33_A41_input.yaml
QB_A33_A41.pdb
QB_A33_A41.prmtop
QB_A33_A41_sys.xml
run.bat
run.sh
01:42:34 (13728): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:42:34 (13728): 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
04:45:23 (13728): C:/Windows/system32/cmd.exe exited; CPU time 11123.765625
04:45:23 (13728): 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: 151271155 bytes.
Dumping objects ->
{3835231} normal block at 0x0000023AECCBD0D0, 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 0x0000023AECCBCFF0, 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 0x0000023AECCBC650, 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 0x0000023AEB054BA0, 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 0x0000023AEB054900, 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 0x0000023AECD0AB40, 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 0x0000023AECD1E240, 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 0x0000023AEB04D3B0, 8 bytes long.
 Data: <  _&#235;:   > 00 00 5F EB 3A 02 00 00 
{3834540} normal block at 0x0000023AECD1E660, 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 0x0000023AEB04DD10, 8 bytes long.
 Data: < H&#217;&#236;:   > 90 48 D9 EC 3A 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000023AEB042230, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000023AEB03E940, 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 0x0000023AEB055430, 16 bytes long.
 Data: <&#232;d &#235;:           > E8 64 05 EB 3A 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000023AEB055A70, 16 bytes long.
 Data: <&#192;d &#235;:           > C0 64 05 EB 3A 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023AEB050F10, 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 0x0000023AEB0555C0, 16 bytes long.
 Data: < d &#235;:           > 98 64 05 EB 3A 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023AEB056060, 16 bytes long.
 Data: <pd &#235;:           > 70 64 05 EB 3A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023AEB0552A0, 16 bytes long.
 Data: <Hd &#235;:           > 48 64 05 EB 3A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023AEB055250, 16 bytes long.
 Data: < d &#235;:           > 20 64 05 EB 3A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023AEB054970, 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 0x0000023AEB055E80, 16 bytes long.
 Data: <x  &#235;:           > 78 14 04 EB 3A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023AEB051270, 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 0x0000023AEB055B10, 16 bytes long.
 Data: <P  &#235;:           > 50 14 04 EB 3A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023AEB055E30, 16 bytes long.
 Data: <(  &#235;:           > 28 14 04 EB 3A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023AEB0557F0, 16 bytes long.
 Data: <   &#235;:           > 00 14 04 EB 3A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023AEB055FC0, 16 bytes long.
 Data: <&#216;  &#235;:           > D8 13 04 EB 3A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023AEB055F70, 16 bytes long.
 Data: <&#176;  &#235;:           > B0 13 04 EB 3A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023AEB055570, 16 bytes long.
 Data: <   &#235;:           > 88 13 04 EB 3A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023AEB0508B0, 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 0x0000023AEB055480, 16 bytes long.
 Data: <`  &#235;:           > 60 13 04 EB 3A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023AEB041360, 320 bytes long.
 Data: < T &#235;:   &#176;  &#235;:   > 80 54 05 EB 3A 02 00 00 B0 08 05 EB 3A 02 00 00 
{275} normal block at 0x0000023AEB055980, 16 bytes long.
 Data: < d &#235;:           > 00 64 05 EB 3A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023AEB055CA0, 16 bytes long.
 Data: <&#216;c &#235;:           > D8 63 05 EB 3A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023AEB0512D0, 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 0x0000023AEB055520, 16 bytes long.
 Data: <&#176;c &#235;:           > B0 63 05 EB 3A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023AEB050C10, 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 0x0000023AEB055610, 16 bytes long.
 Data: <&#248;b &#235;:           > F8 62 05 EB 3A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023AEB0559D0, 16 bytes long.
 Data: <&#208;b &#235;:           > D0 62 05 EB 3A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023AEB055DE0, 16 bytes long.
 Data: <&#168;b &#235;:           > A8 62 05 EB 3A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023AEB056010, 16 bytes long.
 Data: < b &#235;:           > 80 62 05 EB 3A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023AEB0554D0, 16 bytes long.
 Data: <Xb &#235;:           > 58 62 05 EB 3A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023AEB055700, 16 bytes long.
 Data: <0b &#235;:           > 30 62 05 EB 3A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023AEB0556B0, 16 bytes long.
 Data: <&#224;I &#235;:           > E0 49 05 EB 3A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023AEB0549E0, 40 bytes long.
 Data: <&#176;V &#235;:   @&#171;&#208;&#236;:   > B0 56 05 EB 3A 02 00 00 40 AB D0 EC 3A 02 00 00 
{261} normal block at 0x0000023AEB0553E0, 16 bytes long.
 Data: < b &#235;:           > 10 62 05 EB 3A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023AEB055200, 16 bytes long.
 Data: <&#232;a &#235;:           > E8 61 05 EB 3A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023AEB0515D0, 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 0x0000023AEB055CF0, 16 bytes long.
 Data: <&#192;a &#235;:           > C0 61 05 EB 3A 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000023AEB0561C0, 992 bytes long.
 Data: <&#240;\ &#235;:   &#208;  &#235;:   > F0 5C 05 EB 3A 02 00 00 D0 15 05 EB 3A 02 00 00 
{93} normal block at 0x0000023AEB050790, 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 0x0000023AEB04CF00, 16 bytes long.
 Data: <@G &#235;:           > 40 47 05 EB 3A 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000023AEB054740, 40 bytes long.
 Data: < &#207; &#235;:      &#235;:   > 00 CF 04 EB 3A 02 00 00 90 07 05 EB 3A 02 00 00 
{70} normal block at 0x0000023AEB04DC20, 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 0x0000023AEB04D900, 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 0x0000023AEB04DBD0, 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 0x0000023AEB04D0E0, 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 0x0000023AEB04DCC0, 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 0x0000023AEB04CF50, 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 0x0000023AEB04D590, 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 0x0000023AEB04D630, 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 0x0000023AEB04CE60, 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 0x0000023AEB04DB80, 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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