Task 38613516

Name CDK2_A03_A01_r0_3-QUICO_ATM_OpenFF_CDK2-4-6-RND2080_0
Workunit 31565983
Created 16 Apr 2026, 21:10:05 UTC
Sent 16 Apr 2026, 21:10:06 UTC
Report deadline 21 Apr 2026, 21:10:06 UTC
Received 17 Apr 2026, 10:44:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649650
Run time 9 hours 16 min 45 sec
CPU time 8 hours 50 min 10 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,154.93 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 756.64 MB
Peak swap size 13.07 GB
Peak disk usage 3.93 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
20:02:05 (7156): wrapper (7.9.26016): starting
20:02:05 (7156): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A01_0.pdb
QB_A03_A01_0.xml
QB_A03_A01.inpcrd
QB_A03_A01_input.yaml
QB_A03_A01.pdb
QB_A03_A01.prmtop
QB_A03_A01_sys.xml
run.bat
run.sh
20:02:06 (7156): Library/usr/bin/tar.exe exited; CPU time 0.015625
20:02:06 (7156): 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\1\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\1\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
05:18:08 (7156): C:/Windows/system32/cmd.exe exited; CPU time 31810.593750
05:18:08 (7156): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 412272689 bytes.
Dumping objects ->
{3835566} normal block at 0x0000025867FF1D20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835555} normal block at 0x0000025867FF1CB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835544} normal block at 0x0000025867FF1A10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835533} normal block at 0x0000025867FF1850, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835522} normal block at 0x0000025867FF1E00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835491} normal block at 0x00000258680EB470, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835480} normal block at 0x000002586638EDA0, 235 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) : {3835477} normal block at 0x00000258662ACA30, 8 bytes long.
 Data: <  &#149;fX   > 00 00 95 66 58 02 00 00 
{3834701} normal block at 0x000002586638EC70, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x00000258662ACB20, 8 bytes long.
 Data: <&#176;< hX   > B0 3C 17 68 58 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000258662A1130, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002586629C750, 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 0x00000258662B5FD0, 16 bytes long.
 Data: <xl+fX           > 78 6C 2B 66 58 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000258662B62A0, 16 bytes long.
 Data: <Pl+fX           > 50 6C 2B 66 58 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000258662B02A0, 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 0x00000258662B5DF0, 16 bytes long.
 Data: <(l+fX           > 28 6C 2B 66 58 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000258662B67F0, 16 bytes long.
 Data: < l+fX           > 00 6C 2B 66 58 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000258662B5F80, 16 bytes long.
 Data: <&#216;k+fX           > D8 6B 2B 66 58 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000258662B5D50, 16 bytes long.
 Data: <&#176;k+fX           > B0 6B 2B 66 58 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002586629CDD0, 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 0x00000258662B5CB0, 16 bytes long.
 Data: <  *fX           > 18 01 2A 66 58 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000258662AF9A0, 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 0x00000258662B5C60, 16 bytes long.
 Data: <&#240; *fX           > F0 00 2A 66 58 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000258662B66B0, 16 bytes long.
 Data: <&#200; *fX           > C8 00 2A 66 58 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000258662B5B70, 16 bytes long.
 Data: <&#160; *fX           > A0 00 2A 66 58 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000258662B60C0, 16 bytes long.
 Data: <x *fX           > 78 00 2A 66 58 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000258662B6520, 16 bytes long.
 Data: <P *fX           > 50 00 2A 66 58 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000258662B6570, 16 bytes long.
 Data: <( *fX           > 28 00 2A 66 58 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000258662AF7C0, 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 0x00000258662B65C0, 16 bytes long.
 Data: <  *fX           > 00 00 2A 66 58 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000258662A0000, 320 bytes long.
 Data: <&#192;e+fX   &#192;&#247;*fX   > C0 65 2B 66 58 02 00 00 C0 F7 2A 66 58 02 00 00 
{272} normal block at 0x00000258662B6250, 16 bytes long.
 Data: < k+fX           > 90 6B 2B 66 58 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000258662B5C10, 16 bytes long.
 Data: <hk+fX           > 68 6B 2B 66 58 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000258662AFC40, 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 0x00000258662B67A0, 16 bytes long.
 Data: <@k+fX           > 40 6B 2B 66 58 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000258662AFB20, 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 0x00000258662B5A80, 16 bytes long.
 Data: < j+fX           > 88 6A 2B 66 58 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000258662B6070, 16 bytes long.
 Data: <`j+fX           > 60 6A 2B 66 58 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000258662B64D0, 16 bytes long.
 Data: <8j+fX           > 38 6A 2B 66 58 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000258662B5F30, 16 bytes long.
 Data: < j+fX           > 10 6A 2B 66 58 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000258662B5990, 16 bytes long.
 Data: <&#232;i+fX           > E8 69 2B 66 58 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000258662B5DA0, 16 bytes long.
 Data: <&#192;i+fX           > C0 69 2B 66 58 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000258662B5EE0, 16 bytes long.
 Data: <@&#206;)fX           > 40 CE 29 66 58 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002586629CE40, 40 bytes long.
 Data: <&#224;^+fX   p&#180; hX   > E0 5E 2B 66 58 02 00 00 70 B4 0E 68 58 02 00 00 
{258} normal block at 0x00000258662B5D00, 16 bytes long.
 Data: <&#160;i+fX           > A0 69 2B 66 58 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000258662B6660, 16 bytes long.
 Data: <xi+fX           > 78 69 2B 66 58 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000258662AFDC0, 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 0x00000258662B5E90, 16 bytes long.
 Data: <Pi+fX           > 50 69 2B 66 58 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000258662B6950, 992 bytes long.
 Data: < ^+fX   &#192;&#253;*fX   > 90 5E 2B 66 58 02 00 00 C0 FD 2A 66 58 02 00 00 
{90} normal block at 0x00000258662AFAC0, 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 0x00000258662AC530, 16 bytes long.
 Data: <&#192;&#229;)fX           > C0 E5 29 66 58 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000002586629E5C0, 40 bytes long.
 Data: <0&#197;*fX   &#192;&#250;*fX   > 30 C5 2A 66 58 02 00 00 C0 FA 2A 66 58 02 00 00 
{67} normal block at 0x00000258662ACD00, 16 bytes long.
 Data: < &#234; &#241;&#247;           > 80 EA 10 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000258662AC210, 16 bytes long.
 Data: <@&#233; &#241;&#247;           > 40 E9 10 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000258662AC760, 16 bytes long.
 Data: <&#248;W &#241;&#247;           > F8 57 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000258662ACBC0, 16 bytes long.
 Data: <&#216;W &#241;&#247;           > D8 57 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000258662ACC10, 16 bytes long.
 Data: <P  &#241;&#247;           > 50 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000258662AC170, 16 bytes long.
 Data: <0  &#241;&#247;           > 30 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000258662ACC60, 16 bytes long.
 Data: <&#224;  &#241;&#247;           > E0 02 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000258662AC8F0, 16 bytes long.
 Data: <   &#241;&#247;           > 10 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000258662AC2B0, 16 bytes long.
 Data: <p  &#241;&#247;           > 70 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000258662AC620, 16 bytes long.
 Data: < &#192; &#241;&#247;           > 18 C0 0B F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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