Task 38627661

Name MCL1_RE_A39_A38_r0_3-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-1-6-RND0730_0
Workunit 31577539
Created 24 Apr 2026, 12:45:15 UTC
Sent 24 Apr 2026, 12:45:47 UTC
Report deadline 29 Apr 2026, 12:45:47 UTC
Received 24 Apr 2026, 22:15:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652229
Run time 1 hours 53 min 57 sec
CPU time 1 hours 53 min 57 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 59,039.52 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 569.53 MB
Peak swap size 9.74 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:23:17 (20112): wrapper (7.9.26016): starting
22:23:17 (20112): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A38_0.pdb
QB_A39_A38_0.xml
QB_A39_A38.inpcrd
QB_A39_A38_input.yaml
QB_A39_A38.pdb
QB_A39_A38.prmtop
QB_A39_A38_sys.xml
run.bat
run.sh
22:23:18 (20112): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:23:18 (20112): 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
00:15:02 (20112): C:/Windows/system32/cmd.exe exited; CPU time 6837.625000
00:15:02 (20112): 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: 83899441 bytes.
Dumping objects ->
{3835456} normal block at 0x0000026E9EE5C7F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835445} normal block at 0x0000026E9EE04D10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835434} normal block at 0x0000026E9EE04CA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835423} normal block at 0x0000026E9EE04F40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835412} normal block at 0x0000026E9EE04990, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835381} normal block at 0x0000026EA0B19FA0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835370} normal block at 0x0000026EA0B2ECB0, 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) : {3835367} normal block at 0x0000026E9EDFDBA0, 8 bytes long.
 Data: <   &#159;n   > 00 00 1F 9F 6E 02 00 00 
{3834649} normal block at 0x0000026EA0B2E470, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x0000026E9EDFD510, 8 bytes long.
 Data: < Y&#186;&#160;n   > 10 59 BA A0 6E 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000026E9EDF1400, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000026E9EDF1960, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000026E9EE05B50, 16 bytes long.
 Data: <&#168;g&#224;&#158;n           > A8 67 E0 9E 6E 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000026E9EE05920, 16 bytes long.
 Data: < g&#224;&#158;n           > 80 67 E0 9E 6E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000026E9EE01830, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000026E9EE058D0, 16 bytes long.
 Data: <Xg&#224;&#158;n           > 58 67 E0 9E 6E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026E9EE06370, 16 bytes long.
 Data: <0g&#224;&#158;n           > 30 67 E0 9E 6E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000026E9EE05740, 16 bytes long.
 Data: < g&#224;&#158;n           > 08 67 E0 9E 6E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000026E9EE05510, 16 bytes long.
 Data: <&#224;f&#224;&#158;n           > E0 66 E0 9E 6E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000026E9EE04AE0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000026E9EE060F0, 16 bytes long.
 Data: <&#216; &#224;&#158;n           > D8 08 E0 9E 6E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000026E9EE017D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000026E9EE060A0, 16 bytes long.
 Data: <&#176; &#224;&#158;n           > B0 08 E0 9E 6E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026E9EE05B00, 16 bytes long.
 Data: <  &#224;&#158;n           > 88 08 E0 9E 6E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000026E9EE05A10, 16 bytes long.
 Data: <` &#224;&#158;n           > 60 08 E0 9E 6E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000026E9EE062D0, 16 bytes long.
 Data: <8 &#224;&#158;n           > 38 08 E0 9E 6E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000026E9EE05C90, 16 bytes long.
 Data: <  &#224;&#158;n           > 10 08 E0 9E 6E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000026E9EE06050, 16 bytes long.
 Data: <&#232; &#224;&#158;n           > E8 07 E0 9E 6E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000026E9EE00CF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000026E9EE06280, 16 bytes long.
 Data: <&#192; &#224;&#158;n           > C0 07 E0 9E 6E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026E9EE007C0, 320 bytes long.
 Data: < b&#224;&#158;n   &#240; &#224;&#158;n   > 80 62 E0 9E 6E 02 00 00 F0 0C E0 9E 6E 02 00 00 
{274} normal block at 0x0000026E9EE05A60, 16 bytes long.
 Data: <&#192;f&#224;&#158;n           > C0 66 E0 9E 6E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000026E9EE054C0, 16 bytes long.
 Data: < f&#224;&#158;n           > 98 66 E0 9E 6E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000026E9EE00A50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000026E9EE05AB0, 16 bytes long.
 Data: <pf&#224;&#158;n           > 70 66 E0 9E 6E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026E9EE01290, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000026E9EE05E20, 16 bytes long.
 Data: <&#184;e&#224;&#158;n           > B8 65 E0 9E 6E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000026E9EE059C0, 16 bytes long.
 Data: < e&#224;&#158;n           > 90 65 E0 9E 6E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026E9EE055B0, 16 bytes long.
 Data: <he&#224;&#158;n           > 68 65 E0 9E 6E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000026E9EE05BA0, 16 bytes long.
 Data: <@e&#224;&#158;n           > 40 65 E0 9E 6E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000026E9EE05880, 16 bytes long.
 Data: < e&#224;&#158;n           > 18 65 E0 9E 6E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000026E9EE05D80, 16 bytes long.
 Data: <&#240;d&#224;&#158;n           > F0 64 E0 9E 6E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000026E9EE06230, 16 bytes long.
 Data: <pJ&#224;&#158;n           > 70 4A E0 9E 6E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000026E9EE04A70, 40 bytes long.
 Data: <0b&#224;&#158;n   &#160;&#159;&#177;&#160;n   > 30 62 E0 9E 6E 02 00 00 A0 9F B1 A0 6E 02 00 00 
{260} normal block at 0x0000026E9EE05970, 16 bytes long.
 Data: <&#208;d&#224;&#158;n           > D0 64 E0 9E 6E 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000026E9EE05DD0, 16 bytes long.
 Data: <&#168;d&#224;&#158;n           > A8 64 E0 9E 6E 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000026E9EE00C90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000026E9EE05F10, 16 bytes long.
 Data: < d&#224;&#158;n           > 80 64 E0 9E 6E 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000026E9EE06480, 992 bytes long.
 Data: < _&#224;&#158;n     &#224;&#158;n   > 10 5F E0 9E 6E 02 00 00 90 0C E0 9E 6E 02 00 00 
{92} normal block at 0x0000026E9EE00FF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000026E9EDFD150, 16 bytes long.
 Data: <&#224;&#227;&#222;&#158;n           > E0 E3 DE 9E 6E 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000026E9EDEE3E0, 40 bytes long.
 Data: <P&#209;&#223;&#158;n   &#240; &#224;&#158;n   > 50 D1 DF 9E 6E 02 00 00 F0 0F E0 9E 6E 02 00 00 
{69} normal block at 0x0000026E9EDFD1A0, 16 bytes long.
 Data: < &#234;l&#238;&#246;           > 80 EA 6C EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000026E9EDFD9C0, 16 bytes long.
 Data: <@&#233;l&#238;&#246;           > 40 E9 6C EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000026E9EDFD920, 16 bytes long.
 Data: <&#248;Wi&#238;&#246;           > F8 57 69 EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000026E9EDFDA10, 16 bytes long.
 Data: <&#216;Wi&#238;&#246;           > D8 57 69 EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000026E9EDFD470, 16 bytes long.
 Data: <P i&#238;&#246;           > 50 04 69 EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000026E9EDFD420, 16 bytes long.
 Data: <0 i&#238;&#246;           > 30 04 69 EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000026E9EDFD0B0, 16 bytes long.
 Data: <&#224; i&#238;&#246;           > E0 02 69 EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000026E9EDFDDD0, 16 bytes long.
 Data: <  i&#238;&#246;           > 10 04 69 EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000026E9EDFD060, 16 bytes long.
 Data: <p i&#238;&#246;           > 70 04 69 EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000026E9EDFD790, 16 bytes long.
 Data: < &#192;g&#238;&#246;           > 18 C0 67 EE F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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