Task 38629731

Name MCL1_RE_A34_A08_r0_3-QUICO_ATM_GAFF2_NAGL_MCL1_RE-3-6-RND7068_1
Workunit 31578955
Created 25 Apr 2026, 7:03:11 UTC
Sent 25 Apr 2026, 7:03:21 UTC
Report deadline 30 Apr 2026, 7:03:21 UTC
Received 25 Apr 2026, 11:29:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652006
Run time 4 hours 18 min
CPU time 4 hours 18 min
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,306.83 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 485.86 MB
Peak swap size 12.53 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
00:12:38 (16064): wrapper (7.9.26016): starting
00:12:38 (16064): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A08_0.pdb
QB_A34_A08_0.xml
QB_A34_A08.inpcrd
QB_A34_A08_input.yaml
QB_A34_A08.pdb
QB_A34_A08.prmtop
QB_A34_A08_sys.xml
run.bat
run.sh
00:12:39 (16064): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:12:39 (16064): 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
04:29:08 (16064): C:/Windows/system32/cmd.exe exited; CPU time 15480.781250
04:29:08 (16064): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 228837728 bytes.
Dumping objects ->
{3835266} normal block at 0x0000020495281020, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835255} normal block at 0x0000020495280ED0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835244} normal block at 0x00000204952808B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835233} normal block at 0x0000020495281250, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835222} normal block at 0x0000020495280FB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835191} normal block at 0x000002049532C340, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x0000020495282140, 85 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) : {3835177} normal block at 0x00000204935F5E40, 8 bytes long.
 Data: <  Y&#147;    > 00 00 59 93 04 02 00 00 
{3834554} normal block at 0x0000020495282DC0, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x00000204935F5B20, 8 bytes long.
 Data: <&#208;O(&#149;    > D0 4F 28 95 04 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x00000204935FFD40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000204935EAE40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x00000204936013C0, 16 bytes long.
 Data: <H2`&#147;            > 48 32 60 93 04 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020493601730, 16 bytes long.
 Data: < 2`&#147;            > 20 32 60 93 04 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000204935FBBD0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x0000020493601500, 16 bytes long.
 Data: <&#248;1`&#147;            > F8 31 60 93 04 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020493601A00, 16 bytes long.
 Data: <&#208;1`&#147;            > D0 31 60 93 04 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020493601050, 16 bytes long.
 Data: <&#168;1`&#147;            > A8 31 60 93 04 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020493601000, 16 bytes long.
 Data: < 1`&#147;            > 80 31 60 93 04 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000204935FAC90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x00000204936015F0, 16 bytes long.
 Data: < [^&#147;            > 18 5B 5E 93 04 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000204935FC890, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x00000204936019B0, 16 bytes long.
 Data: <&#240;Z^&#147;            > F0 5A 5E 93 04 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020493601690, 16 bytes long.
 Data: <&#200;Z^&#147;            > C8 5A 5E 93 04 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020493601230, 16 bytes long.
 Data: <&#160;Z^&#147;            > A0 5A 5E 93 04 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020493600DD0, 16 bytes long.
 Data: <xZ^&#147;            > 78 5A 5E 93 04 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020493601370, 16 bytes long.
 Data: <PZ^&#147;            > 50 5A 5E 93 04 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020493601960, 16 bytes long.
 Data: <(Z^&#147;            > 28 5A 5E 93 04 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000204935FBB70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x00000204936011E0, 16 bytes long.
 Data: < Z^&#147;            > 00 5A 5E 93 04 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000204935E5A00, 320 bytes long.
 Data: <&#224; `&#147;    p&#187;_&#147;    > E0 11 60 93 04 02 00 00 70 BB 5F 93 04 02 00 00 
{269} normal block at 0x0000020493601320, 16 bytes long.
 Data: <`1`&#147;            > 60 31 60 93 04 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020493600F10, 16 bytes long.
 Data: <81`&#147;            > 38 31 60 93 04 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000204935FC5F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x00000204936010A0, 16 bytes long.
 Data: < 1`&#147;            > 10 31 60 93 04 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000204935FC8F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x0000020493600B50, 16 bytes long.
 Data: <X0`&#147;            > 58 30 60 93 04 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020493600EC0, 16 bytes long.
 Data: <00`&#147;            > 30 30 60 93 04 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020493600FB0, 16 bytes long.
 Data: < 0`&#147;            > 08 30 60 93 04 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020493601870, 16 bytes long.
 Data: <&#224;/`&#147;            > E0 2F 60 93 04 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000204936016E0, 16 bytes long.
 Data: <&#184;/`&#147;            > B8 2F 60 93 04 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000204936017D0, 16 bytes long.
 Data: < /`&#147;            > 90 2F 60 93 04 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000020493601820, 16 bytes long.
 Data: < &#172;_&#147;            > 20 AC 5F 93 04 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000204935FAC20, 40 bytes long.
 Data: <  `&#147;    @&#195;2&#149;    > 20 18 60 93 04 02 00 00 40 C3 32 95 04 02 00 00 
{255} normal block at 0x0000020493600D80, 16 bytes long.
 Data: <p/`&#147;            > 70 2F 60 93 04 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000020493600D30, 16 bytes long.
 Data: <H/`&#147;            > 48 2F 60 93 04 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000204935FC590, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x00000204936010F0, 16 bytes long.
 Data: < /`&#147;            > 20 2F 60 93 04 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000020493602F20, 992 bytes long.
 Data: <&#240; `&#147;     &#197;_&#147;    > F0 10 60 93 04 02 00 00 90 C5 5F 93 04 02 00 00 
{87} normal block at 0x00000204935FBC90, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x00000204935F6340, 16 bytes long.
 Data: <@&#171;_&#147;            > 40 AB 5F 93 04 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x00000204935FAB40, 40 bytes long.
 Data: <@c_&#147;     &#188;_&#147;    > 40 63 5F 93 04 02 00 00 90 BC 5F 93 04 02 00 00 
{64} normal block at 0x00000204935F5C60, 16 bytes long.
 Data: < &#234;H&#241;&#247;           > 80 EA 48 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000204935F6700, 16 bytes long.
 Data: <@&#233;H&#241;&#247;           > 40 E9 48 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000204935F6520, 16 bytes long.
 Data: <&#248;WE&#241;&#247;           > F8 57 45 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000204935F6200, 16 bytes long.
 Data: <&#216;WE&#241;&#247;           > D8 57 45 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000204935F61B0, 16 bytes long.
 Data: <P E&#241;&#247;           > 50 04 45 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000204935F5B70, 16 bytes long.
 Data: <0 E&#241;&#247;           > 30 04 45 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000204935F5A80, 16 bytes long.
 Data: <&#224; E&#241;&#247;           > E0 02 45 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000204935F68E0, 16 bytes long.
 Data: <  E&#241;&#247;           > 10 04 45 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000204935F5BC0, 16 bytes long.
 Data: <p E&#241;&#247;           > 70 04 45 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000204935F6110, 16 bytes long.
 Data: < &#192;C&#241;&#247;           > 18 C0 43 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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