Task 38638781

Name cdk8_A19_A09_r0_1-QUICO_ATM_OpenFF23_NAGL_cdk8-2-6-RND2484_1
Workunit 31582987
Created 30 Apr 2026, 10:37:54 UTC
Sent 30 Apr 2026, 10:38:00 UTC
Report deadline 5 May 2026, 10:38:00 UTC
Received 30 Apr 2026, 22:04:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638645
Run time 7 hours 6 min 28 sec
CPU time 7 hours 6 min 28 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,927.91 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 989.05 MB
Peak swap size 13.31 GB
Peak disk usage 3.26 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
17:03:02 (13480): wrapper (7.9.26016): starting
17:03:02 (13480): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A09_0.pdb
QB_A19_A09_0.xml
QB_A19_A09.inpcrd
QB_A19_A09_input.yaml
QB_A19_A09.pdb
QB_A19_A09.prmtop
QB_A19_A09_sys.xml
run.bat
run.sh
17:03:06 (13480): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:03:06 (13480): 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\2\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\2\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
23:59:02 (13480): C:/Windows/system32/cmd.exe exited; CPU time 25588.312500
23:59:02 (13480): called boinc_finish(0)
0 bytes in 0 Free Blocks.
656 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: 308654747 bytes.
Dumping objects ->
{3835654} normal block at 0x00000247F66062E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835643} normal block at 0x00000247F6605B70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835632} normal block at 0x00000247F6605BE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835621} normal block at 0x00000247F66056A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835610} normal block at 0x00000247F6605DA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835579} normal block at 0x00000247F814B080, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835568} normal block at 0x00000247F65D8E60, 200 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) : {3835564} normal block at 0x00000247F65D6520, 8 bytes long.
 Data: <  &#243;&#247;G   > 00 00 F3 F7 47 02 00 00 
{3834735} normal block at 0x00000247F65D7D60, 200 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x00000247F65D59E0, 8 bytes long.
 Data: < ^ &#248;G   > 20 5E 1E F8 47 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x00000247F65E1220, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000247F65C5B30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x00000247F65E24E0, 16 bytes long.
 Data: < 3^&#246;G           > 18 33 5E F6 47 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000247F65E2620, 16 bytes long.
 Data: <&#240;2^&#246;G           > F0 32 5E F6 47 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000247F65DCF40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x00000247F65E2DF0, 16 bytes long.
 Data: <&#200;2^&#246;G           > C8 32 5E F6 47 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000247F65E26C0, 16 bytes long.
 Data: <&#160;2^&#246;G           > A0 32 5E F6 47 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000247F65E2D50, 16 bytes long.
 Data: <x2^&#246;G           > 78 32 5E F6 47 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000247F65E2AD0, 16 bytes long.
 Data: <P2^&#246;G           > 50 32 5E F6 47 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000247F65DADA0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x00000247F65E2A80, 16 bytes long.
 Data: <&#200;Z\&#246;G           > C8 5A 5C F6 47 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000247F65DCA60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x00000247F65E2710, 16 bytes long.
 Data: <&#160;Z\&#246;G           > A0 5A 5C F6 47 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000247F65E2670, 16 bytes long.
 Data: <xZ\&#246;G           > 78 5A 5C F6 47 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000247F65E2580, 16 bytes long.
 Data: <PZ\&#246;G           > 50 5A 5C F6 47 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000247F65E20D0, 16 bytes long.
 Data: <(Z\&#246;G           > 28 5A 5C F6 47 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000247F65E2080, 16 bytes long.
 Data: < Z\&#246;G           > 00 5A 5C F6 47 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000247F65E2D00, 16 bytes long.
 Data: <&#216;Y\&#246;G           > D8 59 5C F6 47 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000247F65DD6C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x00000247F65E2A30, 16 bytes long.
 Data: <&#176;Y\&#246;G           > B0 59 5C F6 47 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000247F65C59B0, 320 bytes long.
 Data: <0*^&#246;G   &#192;&#214;]&#246;G   > 30 2A 5E F6 47 02 00 00 C0 D6 5D F6 47 02 00 00 
{268} normal block at 0x00000247F65E29E0, 16 bytes long.
 Data: <02^&#246;G           > 30 32 5E F6 47 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000247F65E2DA0, 16 bytes long.
 Data: < 2^&#246;G           > 08 32 5E F6 47 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000247F65DCBE0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x00000247F65E2440, 16 bytes long.
 Data: <&#224;1^&#246;G           > E0 31 5E F6 47 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000247F65DCEE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x00000247F65E2030, 16 bytes long.
 Data: <(1^&#246;G           > 28 31 5E F6 47 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000247F65E2CB0, 16 bytes long.
 Data: < 1^&#246;G           > 00 31 5E F6 47 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000247F65E2990, 16 bytes long.
 Data: <&#216;0^&#246;G           > D8 30 5E F6 47 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000247F65E2940, 16 bytes long.
 Data: <&#176;0^&#246;G           > B0 30 5E F6 47 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000247F65E2850, 16 bytes long.
 Data: < 0^&#246;G           > 88 30 5E F6 47 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000247F65E2C60, 16 bytes long.
 Data: <`0^&#246;G           > 60 30 5E F6 47 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000247F65E2260, 16 bytes long.
 Data: < &#170;]&#246;G           > 90 AA 5D F6 47 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000247F65DAA90, 40 bytes long.
 Data: <`"^&#246;G    &#176; &#248;G   > 60 22 5E F6 47 02 00 00 80 B0 14 F8 47 02 00 00 
{254} normal block at 0x00000247F65E23F0, 16 bytes long.
 Data: <@0^&#246;G           > 40 30 5E F6 47 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000247F65E2BC0, 16 bytes long.
 Data: < 0^&#246;G           > 18 30 5E F6 47 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000247F65DCAC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x00000247F65E25D0, 16 bytes long.
 Data: <&#240;/^&#246;G           > F0 2F 5E F6 47 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x00000247F65E2FF0, 992 bytes long.
 Data: <&#208;%^&#246;G   &#192;&#202;]&#246;G   > D0 25 5E F6 47 02 00 00 C0 CA 5D F6 47 02 00 00 
{86} normal block at 0x00000247F65DD420, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x00000247F65D5E40, 16 bytes long.
 Data: < &#170;]&#246;G           > 20 AA 5D F6 47 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x00000247F65DAA20, 40 bytes long.
 Data: <@^]&#246;G    &#212;]&#246;G   > 40 5E 5D F6 47 02 00 00 20 D4 5D F6 47 02 00 00 
{63} normal block at 0x00000247F65D5BC0, 16 bytes long.
 Data: < &#234;,&#167;&#246;           > 80 EA 2C A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000247F65D64D0, 16 bytes long.
 Data: <@&#233;,&#167;&#246;           > 40 E9 2C A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000247F65D58A0, 16 bytes long.
 Data: <&#248;W)&#167;&#246;           > F8 57 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000247F65D6340, 16 bytes long.
 Data: <&#216;W)&#167;&#246;           > D8 57 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000247F65D5DF0, 16 bytes long.
 Data: <P )&#167;&#246;           > 50 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000247F65D5850, 16 bytes long.
 Data: <0 )&#167;&#246;           > 30 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000247F65D5B70, 16 bytes long.
 Data: <&#224; )&#167;&#246;           > E0 02 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000247F65D61B0, 16 bytes long.
 Data: <  )&#167;&#246;           > 10 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000247F65D6430, 16 bytes long.
 Data: <p )&#167;&#246;           > 70 04 29 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x00000247F65D6660, 16 bytes long.
 Data: < &#192;'&#167;&#246;           > 18 C0 27 A7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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