Task 38629758

Name p38_2_A27_A25_r0_1-QUICO_ATM_GAFF2_NAGL_p38_2-4-6-RND2090_0
Workunit 31579172
Created 25 Apr 2026, 7:16:59 UTC
Sent 25 Apr 2026, 7:17:04 UTC
Report deadline 30 Apr 2026, 7:17:04 UTC
Received 25 Apr 2026, 13:28:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652229
Run time 2 hours 43 min 15 sec
CPU time 2 hours 43 min 15 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 792.88 MB
Peak swap size 10.09 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
12:46:13 (3812): wrapper (7.9.26016): starting
12:46:13 (3812): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A25_0.pdb
QB_A27_A25_0.xml
QB_A27_A25.inpcrd
QB_A27_A25_input.yaml
QB_A27_A25.pdb
QB_A27_A25.prmtop
QB_A27_A25_sys.xml
run.bat
run.sh
12:46:14 (3812): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:46:14 (3812): 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
15:27:43 (3812): C:/Windows/system32/cmd.exe exited; CPU time 9795.671875
15:27:43 (3812): 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: 123829111 bytes.
Dumping objects ->
{3835456} normal block at 0x00000162C05935E0, 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 0x00000162BE754B40, 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 0x00000162BE754AD0, 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 0x00000162BE7549F0, 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 0x00000162BE754980, 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 0x00000162C05088C0, 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 0x00000162C051EDD0, 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 0x00000162BE74D1E0, 8 bytes long.
 Data: <  >&#192;b   > 00 00 3E C0 62 01 00 00 
{3834649} normal block at 0x00000162C051EC70, 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 0x00000162BE74DB40, 8 bytes long.
 Data: < 5V&#192;b   > 00 35 56 C0 62 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000162BE740D70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000162BE742180, 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 0x00000162BE7559B0, 16 bytes long.
 Data: < gu&#190;b           > 98 67 75 BE 62 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000162BE756360, 16 bytes long.
 Data: <pgu&#190;b           > 70 67 75 BE 62 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000162BE751760, 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 0x00000162BE755780, 16 bytes long.
 Data: <Hgu&#190;b           > 48 67 75 BE 62 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000162BE756090, 16 bytes long.
 Data: < gu&#190;b           > 20 67 75 BE 62 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000162BE755730, 16 bytes long.
 Data: <&#248;fu&#190;b           > F8 66 75 BE 62 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000162BE7556E0, 16 bytes long.
 Data: <&#208;fu&#190;b           > D0 66 75 BE 62 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000162BE754A60, 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 0x00000162BE755E60, 16 bytes long.
 Data: <&#200; u&#190;b           > C8 08 75 BE 62 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000162BE751220, 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 0x00000162BE755960, 16 bytes long.
 Data: <&#160; u&#190;b           > A0 08 75 BE 62 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000162BE756270, 16 bytes long.
 Data: <x u&#190;b           > 78 08 75 BE 62 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000162BE755D70, 16 bytes long.
 Data: <P u&#190;b           > 50 08 75 BE 62 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000162BE755B40, 16 bytes long.
 Data: <( u&#190;b           > 28 08 75 BE 62 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000162BE755D20, 16 bytes long.
 Data: <  u&#190;b           > 00 08 75 BE 62 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000162BE7561D0, 16 bytes long.
 Data: <&#216; u&#190;b           > D8 07 75 BE 62 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000162BE751580, 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 0x00000162BE755640, 16 bytes long.
 Data: <&#176; u&#190;b           > B0 07 75 BE 62 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000162BE7507B0, 320 bytes long.
 Data: <@Vu&#190;b     u&#190;b   > 40 56 75 BE 62 01 00 00 80 15 75 BE 62 01 00 00 
{274} normal block at 0x00000162BE756040, 16 bytes long.
 Data: <&#176;fu&#190;b           > B0 66 75 BE 62 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000162BE755FF0, 16 bytes long.
 Data: < fu&#190;b           > 88 66 75 BE 62 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000162BE751820, 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 0x00000162BE755E10, 16 bytes long.
 Data: <`fu&#190;b           > 60 66 75 BE 62 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000162BE751700, 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 0x00000162BE756220, 16 bytes long.
 Data: <&#168;eu&#190;b           > A8 65 75 BE 62 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000162BE755500, 16 bytes long.
 Data: < eu&#190;b           > 80 65 75 BE 62 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000162BE7555A0, 16 bytes long.
 Data: <Xeu&#190;b           > 58 65 75 BE 62 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000162BE755AF0, 16 bytes long.
 Data: <0eu&#190;b           > 30 65 75 BE 62 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000162BE755AA0, 16 bytes long.
 Data: < eu&#190;b           > 08 65 75 BE 62 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000162BE7562C0, 16 bytes long.
 Data: <&#224;du&#190;b           > E0 64 75 BE 62 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000162BE756310, 16 bytes long.
 Data: < Lu&#190;b           > 90 4C 75 BE 62 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000162BE754C90, 40 bytes long.
 Data: < cu&#190;b   &#192; P&#192;b   > 10 63 75 BE 62 01 00 00 C0 88 50 C0 62 01 00 00 
{260} normal block at 0x00000162BE755A50, 16 bytes long.
 Data: <&#192;du&#190;b           > C0 64 75 BE 62 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000162BE7555F0, 16 bytes long.
 Data: < du&#190;b           > 98 64 75 BE 62 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000162BE7516A0, 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 0x00000162BE755FA0, 16 bytes long.
 Data: <pdu&#190;b           > 70 64 75 BE 62 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000162BE756470, 992 bytes long.
 Data: <&#160;_u&#190;b   &#160; u&#190;b   > A0 5F 75 BE 62 01 00 00 A0 16 75 BE 62 01 00 00 
{92} normal block at 0x00000162BE750E00, 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 0x00000162BE74D190, 16 bytes long.
 Data: <@&#193;s&#190;b           > 40 C1 73 BE 62 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000162BE73C140, 40 bytes long.
 Data: < &#209;t&#190;b     u&#190;b   > 90 D1 74 BE 62 01 00 00 00 0E 75 BE 62 01 00 00 
{69} normal block at 0x00000162BE74DE60, 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 0x00000162BE74D0F0, 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 0x00000162BE74D050, 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 0x00000162BE74D2D0, 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 0x00000162BE74D8C0, 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 0x00000162BE74DE10, 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 0x00000162BE74D780, 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 0x00000162BE74DA00, 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 0x00000162BE74D0A0, 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 0x00000162BE74DDC0, 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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