Task 38617024

Name CDK2_A07_A10_r0_1-QUICO_ATM_OpenFF_CDK2-4-6-RND3876_0
Workunit 31568766
Created 18 Apr 2026, 1:01:54 UTC
Sent 18 Apr 2026, 1:02:04 UTC
Report deadline 23 Apr 2026, 1:02:04 UTC
Received 18 Apr 2026, 4:41:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648980
Run time 3 hours 38 min 5 sec
CPU time 3 hours 32 min 10 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 115,556.24 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 824.50 MB
Peak swap size 7.35 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
21:04:02 (34820): wrapper (7.9.26016): starting
21:04:02 (34820): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A10_0.pdb
QB_A07_A10_0.xml
QB_A07_A10.inpcrd
QB_A07_A10_input.yaml
QB_A07_A10.pdb
QB_A07_A10.prmtop
QB_A07_A10_sys.xml
run.bat
run.sh
21:04:03 (34820): Library/usr/bin/tar.exe exited; CPU time 0.015625
21:04:03 (34820): 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 'D:\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 'D:\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
00:41:08 (34820): C:/Windows/system32/cmd.exe exited; CPU time 12730.203125
00:41:08 (34820): 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: 279500529 bytes.
Dumping objects ->
{3835578} normal block at 0x0000025C2CDA31C0, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835567} normal block at 0x0000025C2B154F50, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835556} normal block at 0x0000025C2B154EE0, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835545} normal block at 0x0000025C2B1555E0, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835534} normal block at 0x0000025C2B1553B0, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835503} normal block at 0x0000025C2CDCD8D0, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835490} normal block at 0x0000025C2B14D430, 8 bytes long.
 Data: <   +\   > 00 00 11 2B 5C 02 00 00 
{3833959} normal block at 0x0000025C2B14D6B0, 8 bytes long.
 Data: <pK&#234;,\   > 70 4B EA 2C 5C 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000025C2B142080, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000025C2B13D150, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000025C2B155C30, 16 bytes long.
 Data: <&#216;m +\           > D8 6D 15 2B 5C 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000025C2B156770, 16 bytes long.
 Data: <&#176;m +\           > B0 6D 15 2B 5C 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000025C2B14FA90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000025C2B1569F0, 16 bytes long.
 Data: < m +\           > 88 6D 15 2B 5C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025C2B156540, 16 bytes long.
 Data: <`m +\           > 60 6D 15 2B 5C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025C2B1564F0, 16 bytes long.
 Data: <8m +\           > 38 6D 15 2B 5C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025C2B155D70, 16 bytes long.
 Data: < m +\           > 10 6D 15 2B 5C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025C2B155110, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000025C2B155D20, 16 bytes long.
 Data: <&#200;  +\           > C8 12 15 2B 5C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025C2B14FD30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000025C2B156680, 16 bytes long.
 Data: <&#160;  +\           > A0 12 15 2B 5C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025C2B156590, 16 bytes long.
 Data: <x  +\           > 78 12 15 2B 5C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025C2B156090, 16 bytes long.
 Data: <P  +\           > 50 12 15 2B 5C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025C2B156400, 16 bytes long.
 Data: <(  +\           > 28 12 15 2B 5C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025C2B155FF0, 16 bytes long.
 Data: <   +\           > 00 12 15 2B 5C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025C2B156450, 16 bytes long.
 Data: <&#216;  +\           > D8 11 15 2B 5C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025C2B14F9D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000025C2B156360, 16 bytes long.
 Data: <&#176;  +\           > B0 11 15 2B 5C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025C2B1511B0, 320 bytes long.
 Data: <`c +\   &#208;&#249; +\   > 60 63 15 2B 5C 02 00 00 D0 F9 14 2B 5C 02 00 00 
{275} normal block at 0x0000025C2B156310, 16 bytes long.
 Data: <&#240;l +\           > F0 6C 15 2B 5C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025C2B156720, 16 bytes long.
 Data: <&#200;l +\           > C8 6C 15 2B 5C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025C2B14FC10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000025C2B1561D0, 16 bytes long.
 Data: <&#160;l +\           > A0 6C 15 2B 5C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025C2B14FA30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000025C2B1569A0, 16 bytes long.
 Data: <&#232;k +\           > E8 6B 15 2B 5C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025C2B156180, 16 bytes long.
 Data: <&#192;k +\           > C0 6B 15 2B 5C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025C2B1564A0, 16 bytes long.
 Data: < k +\           > 98 6B 15 2B 5C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025C2B156900, 16 bytes long.
 Data: <pk +\           > 70 6B 15 2B 5C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025C2B155C80, 16 bytes long.
 Data: <Hk +\           > 48 6B 15 2B 5C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025C2B1563B0, 16 bytes long.
 Data: < k +\           > 20 6B 15 2B 5C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025C2B156860, 16 bytes long.
 Data: < T +\           > 90 54 15 2B 5C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025C2B155490, 40 bytes long.
 Data: <`h +\   &#208;&#216;&#220;,\   > 60 68 15 2B 5C 02 00 00 D0 D8 DC 2C 5C 02 00 00 
{261} normal block at 0x0000025C2B1562C0, 16 bytes long.
 Data: < k +\           > 00 6B 15 2B 5C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000025C2B156950, 16 bytes long.
 Data: <&#216;j +\           > D8 6A 15 2B 5C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000025C2B14F970, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000025C2B156130, 16 bytes long.
 Data: <&#176;j +\           > B0 6A 15 2B 5C 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000025C2B156AB0, 992 bytes long.
 Data: <0a +\   p&#249; +\   > 30 61 15 2B 5C 02 00 00 70 F9 14 2B 5C 02 00 00 
{93} normal block at 0x0000025C2B14F730, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000025C2B14D390, 16 bytes long.
 Data: <@&#245; +\           > 40 F5 13 2B 5C 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000025C2B13F540, 40 bytes long.
 Data: < &#211; +\   0&#247; +\   > 90 D3 14 2B 5C 02 00 00 30 F7 14 2B 5C 02 00 00 
{70} normal block at 0x0000025C2B14D660, 16 bytes long.
 Data: < &#234;&#156;&#132;&#247;           > 80 EA 9C 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000025C2B14D750, 16 bytes long.
 Data: <@&#233;&#156;&#132;&#247;           > 40 E9 9C 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000025C2B14D5C0, 16 bytes long.
 Data: <&#248;W &#132;&#247;           > F8 57 99 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000025C2B14DED0, 16 bytes long.
 Data: <&#216;W &#132;&#247;           > D8 57 99 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000025C2B14D340, 16 bytes long.
 Data: <P  &#132;&#247;           > 50 04 99 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000025C2B14DCF0, 16 bytes long.
 Data: <0  &#132;&#247;           > 30 04 99 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025C2B14D570, 16 bytes long.
 Data: <&#224;  &#132;&#247;           > E0 02 99 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025C2B14D200, 16 bytes long.
 Data: <   &#132;&#247;           > 10 04 99 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025C2B14D2F0, 16 bytes long.
 Data: <p  &#132;&#247;           > 70 04 99 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000025C2B14D840, 16 bytes long.
 Data: < &#192;&#151;&#132;&#247;           > 18 C0 97 84 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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