Task 38642852

Name cdk8_A26_A01_r0_4-QUICO_ATM_OpenFF23_NAGL_cdk8-3-6-RND0674_0
Workunit 31589490
Created 7 May 2026, 4:29:08 UTC
Sent 7 May 2026, 4:29:26 UTC
Report deadline 12 May 2026, 4:29:26 UTC
Received 8 May 2026, 1:41:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609406
Run time 21 hours 8 min 15 sec
CPU time 20 hours 46 min 57 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,075.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 958.65 MB
Peak swap size 10.07 GB
Peak disk usage 3.27 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
21:31:34 (45808): wrapper (7.9.26016): starting
21:31:34 (45808): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A01_0.pdb
QB_A26_A01_0.xml
QB_A26_A01.inpcrd
QB_A26_A01_input.yaml
QB_A26_A01.pdb
QB_A26_A01.prmtop
QB_A26_A01_sys.xml
run.bat
run.sh
21:31:50 (45808): Library/usr/bin/tar.exe exited; CPU time 0.187500
21:31:50 (45808): 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\19\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\19\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
18:38:17 (45808): C:/Windows/system32/cmd.exe exited; CPU time 74817.031250
18:38:17 (45808): 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: 1510364257 bytes.
Dumping objects ->
{3835191} normal block at 0x000001CBA15D4930, 48 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 0x000001CBA15D48C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835169} normal block at 0x000001CBA15D4850, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835158} normal block at 0x000001CBA15D47E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835147} normal block at 0x000001CBA15D4770, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835116} normal block at 0x000001CBA3287500, 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) : {3835103} normal block at 0x000001CBA15CD930, 8 bytes long.
 Data: <  &#154;&#161;&#203;   > 00 00 9A A1 CB 01 00 00 
{3833953} normal block at 0x000001CBA15CD070, 8 bytes long.
 Data: <P&#214;[&#161;&#203;   > 50 D6 5B A1 CB 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001CBA15C0900, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001CBA15C17D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000001CBA15D56D0, 16 bytes long.
 Data: <&#248;e]&#161;&#203;           > F8 65 5D A1 CB 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001CBA15D53B0, 16 bytes long.
 Data: <&#208;e]&#161;&#203;           > D0 65 5D A1 CB 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CBA15D0FA0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000001CBA15D6260, 16 bytes long.
 Data: <&#168;e]&#161;&#203;           > A8 65 5D A1 CB 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CBA15D6210, 16 bytes long.
 Data: < e]&#161;&#203;           > 80 65 5D A1 CB 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CBA15D6030, 16 bytes long.
 Data: <Xe]&#161;&#203;           > 58 65 5D A1 CB 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CBA15D5E00, 16 bytes long.
 Data: <0e]&#161;&#203;           > 30 65 5D A1 CB 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001CBA15D4AF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000001CBA15D5860, 16 bytes long.
 Data: <  \&#161;&#203;           > 88 06 5C A1 CB 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CBA15D0DC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000001CBA15D54A0, 16 bytes long.
 Data: <` \&#161;&#203;           > 60 06 5C A1 CB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CBA15D61C0, 16 bytes long.
 Data: <8 \&#161;&#203;           > 38 06 5C A1 CB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CBA15D6170, 16 bytes long.
 Data: <  \&#161;&#203;           > 10 06 5C A1 CB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CBA15D5BD0, 16 bytes long.
 Data: <&#232; \&#161;&#203;           > E8 05 5C A1 CB 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CBA15D5810, 16 bytes long.
 Data: <&#192; \&#161;&#203;           > C0 05 5C A1 CB 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CBA15D5770, 16 bytes long.
 Data: <  \&#161;&#203;           > 98 05 5C A1 CB 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CBA15D1300, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000001CBA15D5B30, 16 bytes long.
 Data: <p \&#161;&#203;           > 70 05 5C A1 CB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CBA15C0570, 320 bytes long.
 Data: <0[]&#161;&#203;     ]&#161;&#203;   > 30 5B 5D A1 CB 01 00 00 00 13 5D A1 CB 01 00 00 
{272} normal block at 0x000001CBA15D5590, 16 bytes long.
 Data: < e]&#161;&#203;           > 10 65 5D A1 CB 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CBA15D57C0, 16 bytes long.
 Data: <&#232;d]&#161;&#203;           > E8 64 5D A1 CB 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CBA15D09A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000001CBA15D5B80, 16 bytes long.
 Data: <&#192;d]&#161;&#203;           > C0 64 5D A1 CB 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CBA15D1060, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000001CBA15D5AE0, 16 bytes long.
 Data: < d]&#161;&#203;           > 08 64 5D A1 CB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CBA15D5360, 16 bytes long.
 Data: <&#224;c]&#161;&#203;           > E0 63 5D A1 CB 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CBA15D6120, 16 bytes long.
 Data: <&#184;c]&#161;&#203;           > B8 63 5D A1 CB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CBA15D5680, 16 bytes long.
 Data: < c]&#161;&#203;           > 90 63 5D A1 CB 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001CBA15D5540, 16 bytes long.
 Data: <hc]&#161;&#203;           > 68 63 5D A1 CB 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001CBA15D5EF0, 16 bytes long.
 Data: <@c]&#161;&#203;           > 40 63 5D A1 CB 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001CBA15D54F0, 16 bytes long.
 Data: <&#160;I]&#161;&#203;           > A0 49 5D A1 CB 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001CBA15D49A0, 40 bytes long.
 Data: <&#240;T]&#161;&#203;    u(&#163;&#203;   > F0 54 5D A1 CB 01 00 00 00 75 28 A3 CB 01 00 00 
{258} normal block at 0x000001CBA15D5720, 16 bytes long.
 Data: < c]&#161;&#203;           > 20 63 5D A1 CB 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001CBA15D5C70, 16 bytes long.
 Data: <&#248;b]&#161;&#203;           > F8 62 5D A1 CB 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001CBA15D1540, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000001CBA15D60D0, 16 bytes long.
 Data: <&#208;b]&#161;&#203;           > D0 62 5D A1 CB 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001CBA15D62D0, 992 bytes long.
 Data: <&#208;`]&#161;&#203;   @ ]&#161;&#203;   > D0 60 5D A1 CB 01 00 00 40 15 5D A1 CB 01 00 00 
{90} normal block at 0x000001CBA15D1600, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000001CBA15CD700, 16 bytes long.
 Data: < &#237;[&#161;&#203;           > 20 ED 5B A1 CB 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001CBA15BED20, 40 bytes long.
 Data: < &#215;\&#161;&#203;     ]&#161;&#203;   > 00 D7 5C A1 CB 01 00 00 00 16 5D A1 CB 01 00 00 
{67} normal block at 0x000001CBA15CDCA0, 16 bytes long.
 Data: < &#234;&#190;K&#246;           > 80 EA BE 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CBA15CDA20, 16 bytes long.
 Data: <@&#233;&#190;K&#246;           > 40 E9 BE 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CBA15CDED0, 16 bytes long.
 Data: <&#248;W&#187;K&#246;           > F8 57 BB 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CBA15CDD90, 16 bytes long.
 Data: <&#216;W&#187;K&#246;           > D8 57 BB 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CBA15CCF80, 16 bytes long.
 Data: <P &#187;K&#246;           > 50 04 BB 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001CBA15CDE30, 16 bytes long.
 Data: <0 &#187;K&#246;           > 30 04 BB 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001CBA15CDBB0, 16 bytes long.
 Data: <&#224; &#187;K&#246;           > E0 02 BB 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001CBA15CD840, 16 bytes long.
 Data: <  &#187;K&#246;           > 10 04 BB 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001CBA15CDC00, 16 bytes long.
 Data: <p &#187;K&#246;           > 70 04 BB 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001CBA15CD7F0, 16 bytes long.
 Data: < &#192;&#185;K&#246;           > 18 C0 B9 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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