Task 38626548

Name MCL1_RE_A40_A11_r0_4-QUICO_ATM_GAFF2_NAGL_MCL1_RE-0-6-RND7025_0
Workunit 31576644
Created 24 Apr 2026, 9:18:22 UTC
Sent 24 Apr 2026, 9:21:07 UTC
Report deadline 29 Apr 2026, 9:21:07 UTC
Received 24 Apr 2026, 10:59:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609285
Run time 1 hours 37 min 53 sec
CPU time 1 hours 32 min 53 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 111,639.24 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 529.50 MB
Peak swap size 12.97 GB
Peak disk usage 2.88 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
02:21:52 (51720): wrapper (7.9.26016): starting
02:21:52 (51720): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A40_A11_0.pdb
QB_A40_A11_0.xml
QB_A40_A11.inpcrd
QB_A40_A11_input.yaml
QB_A40_A11.pdb
QB_A40_A11.prmtop
QB_A40_A11_sys.xml
run.bat
run.sh
02:21:53 (51720): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:21:53 (51720): 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\13\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\13\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
03:59:03 (51720): C:/Windows/system32/cmd.exe exited; CPU time 5573.000000
03:59:03 (51720): 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: 105721393 bytes.
Dumping objects ->
{3835200} normal block at 0x000001B978C34F70, 48 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 0x000001B978C34DB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835178} normal block at 0x000001B978C353D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835167} normal block at 0x000001B978C35440, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835156} normal block at 0x000001B978C34F00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835125} normal block at 0x000001B97A9DC2B0, 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) : {3835112} normal block at 0x000001B978C2D550, 8 bytes long.
 Data: <   y&#185;   > 00 00 15 79 B9 01 00 00 
{3833961} normal block at 0x000001B978C2DE60, 8 bytes long.
 Data: <@K&#166;z&#185;   > 40 4B A6 7A B9 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001B978C20EB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001B978C21A50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001B978C35A10, 16 bytes long.
 Data: <&#168;l&#195;x&#185;           > A8 6C C3 78 B9 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001B978C362D0, 16 bytes long.
 Data: < l&#195;x&#185;           > 80 6C C3 78 B9 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B978C31BB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001B978C36870, 16 bytes long.
 Data: <Xl&#195;x&#185;           > 58 6C C3 78 B9 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B978C36690, 16 bytes long.
 Data: <0l&#195;x&#185;           > 30 6C C3 78 B9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B978C36780, 16 bytes long.
 Data: < l&#195;x&#185;           > 08 6C C3 78 B9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B978C36280, 16 bytes long.
 Data: <&#224;k&#195;x&#185;           > E0 6B C3 78 B9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B978C35210, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001B978C361E0, 16 bytes long.
 Data: <h &#195;x&#185;           > 68 0D C3 78 B9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B978C312B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001B978C35BF0, 16 bytes long.
 Data: <@ &#195;x&#185;           > 40 0D C3 78 B9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B978C35D80, 16 bytes long.
 Data: <  &#195;x&#185;           > 18 0D C3 78 B9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B978C365A0, 16 bytes long.
 Data: <&#240; &#195;x&#185;           > F0 0C C3 78 B9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B978C35AB0, 16 bytes long.
 Data: <&#200; &#195;x&#185;           > C8 0C C3 78 B9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B978C35CE0, 16 bytes long.
 Data: <&#160; &#195;x&#185;           > A0 0C C3 78 B9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B978C35BA0, 16 bytes long.
 Data: <x &#195;x&#185;           > 78 0C C3 78 B9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B978C314F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001B978C35EC0, 16 bytes long.
 Data: <P &#195;x&#185;           > 50 0C C3 78 B9 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B978C30C50, 320 bytes long.
 Data: <&#192;^&#195;x&#185;   &#240; &#195;x&#185;   > C0 5E C3 78 B9 01 00 00 F0 14 C3 78 B9 01 00 00 
{276} normal block at 0x000001B978C36370, 16 bytes long.
 Data: <&#192;k&#195;x&#185;           > C0 6B C3 78 B9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B978C36730, 16 bytes long.
 Data: < k&#195;x&#185;           > 98 6B C3 78 B9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B978C319D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001B978C36640, 16 bytes long.
 Data: <pk&#195;x&#185;           > 70 6B C3 78 B9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B978C317F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001B978C36000, 16 bytes long.
 Data: <&#184;j&#195;x&#185;           > B8 6A C3 78 B9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B978C36550, 16 bytes long.
 Data: < j&#195;x&#185;           > 90 6A C3 78 B9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B978C36820, 16 bytes long.
 Data: <hj&#195;x&#185;           > 68 6A C3 78 B9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B978C365F0, 16 bytes long.
 Data: <@j&#195;x&#185;           > 40 6A C3 78 B9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B978C36190, 16 bytes long.
 Data: < j&#195;x&#185;           > 18 6A C3 78 B9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B978C35F10, 16 bytes long.
 Data: <&#240;i&#195;x&#185;           > F0 69 C3 78 B9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B978C36500, 16 bytes long.
 Data: < R&#195;x&#185;           > 80 52 C3 78 B9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B978C35280, 40 bytes long.
 Data: < e&#195;x&#185;   &#176;&#194; z&#185;   > 00 65 C3 78 B9 01 00 00 B0 C2 9D 7A B9 01 00 00 
{262} normal block at 0x000001B978C364B0, 16 bytes long.
 Data: <&#208;i&#195;x&#185;           > D0 69 C3 78 B9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B978C36320, 16 bytes long.
 Data: <&#168;i&#195;x&#185;           > A8 69 C3 78 B9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B978C31070, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001B978C35B00, 16 bytes long.
 Data: < i&#195;x&#185;           > 80 69 C3 78 B9 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B978C36980, 992 bytes long.
 Data: < [&#195;x&#185;   p &#195;x&#185;   > 00 5B C3 78 B9 01 00 00 70 10 C3 78 B9 01 00 00 
{94} normal block at 0x000001B978C31AF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001B978C2DFA0, 16 bytes long.
 Data: <&#160;&#239;&#193;x&#185;           > A0 EF C1 78 B9 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001B978C1EFA0, 40 bytes long.
 Data: <&#160;&#223;&#194;x&#185;   &#240; &#195;x&#185;   > A0 DF C2 78 B9 01 00 00 F0 1A C3 78 B9 01 00 00 
{71} normal block at 0x000001B978C2D370, 16 bytes long.
 Data: < &#234;&#149;&#235;&#247;           > 80 EA 95 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001B978C2D870, 16 bytes long.
 Data: <@&#233;&#149;&#235;&#247;           > 40 E9 95 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B978C2DBE0, 16 bytes long.
 Data: <&#248;W&#146;&#235;&#247;           > F8 57 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B978C2D4B0, 16 bytes long.
 Data: <&#216;W&#146;&#235;&#247;           > D8 57 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B978C2DA00, 16 bytes long.
 Data: <P &#146;&#235;&#247;           > 50 04 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B978C2DD20, 16 bytes long.
 Data: <0 &#146;&#235;&#247;           > 30 04 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B978C2D320, 16 bytes long.
 Data: <&#224; &#146;&#235;&#247;           > E0 02 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B978C2E0E0, 16 bytes long.
 Data: <  &#146;&#235;&#247;           > 10 04 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B978C2D2D0, 16 bytes long.
 Data: <p &#146;&#235;&#247;           > 70 04 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B978C2D280, 16 bytes long.
 Data: < &#192; &#235;&#247;           > 18 C0 90 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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