Task 38613803

Name CDK2_A07_A10_r0_1-QUICO_ATM_OpenFF_CDK2-2-6-RND3876_0
Workunit 31566226
Created 17 Apr 2026, 2:06:48 UTC
Sent 17 Apr 2026, 2:06:55 UTC
Report deadline 22 Apr 2026, 2:06:55 UTC
Received 17 Apr 2026, 15:48:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651345
Run time 8 hours 8 min 3 sec
CPU time 7 hours 33 min 7 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,135.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 776.31 MB
Peak swap size 13.10 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
02:31:23 (8812): wrapper (7.9.26016): starting
02:31:23 (8812): 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
02:31:24 (8812): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:31:24 (8812): 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
10:38:40 (8812): C:/Windows/system32/cmd.exe exited; CPU time 27187.031250
10:38:40 (8812): 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: 356829491 bytes.
Dumping objects ->
{3835564} normal block at 0x00000287B52C1B60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835553} normal block at 0x00000287B52C1930, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835542} normal block at 0x00000287B52C1E70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835531} normal block at 0x00000287B52C1E00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835520} normal block at 0x00000287B52C1AF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835489} normal block at 0x00000287B53B6390, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835478} normal block at 0x00000287B3786740, 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) : {3835475} normal block at 0x00000287B36AF4B0, 8 bytes long.
 Data: <  &#185;&#179;&#135;   > 00 00 B9 B3 87 02 00 00 
{3834699} normal block at 0x00000287B369BA20, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x00000287B36AEBF0, 8 bytes long.
 Data: < bD&#181;&#135;   > 80 62 44 B5 87 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x00000287B36A3970, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000287B36A0270, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x00000287B36B7100, 16 bytes long.
 Data: <&#168;&#130;k&#179;&#135;           > A8 82 6B B3 87 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000287B36B7290, 16 bytes long.
 Data: < &#130;k&#179;&#135;           > 80 82 6B B3 87 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000287B36B2660, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x00000287B36B7B00, 16 bytes long.
 Data: <X&#130;k&#179;&#135;           > 58 82 6B B3 87 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000287B36B74C0, 16 bytes long.
 Data: <0&#130;k&#179;&#135;           > 30 82 6B B3 87 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000287B36B70B0, 16 bytes long.
 Data: < &#130;k&#179;&#135;           > 08 82 6B B3 87 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000287B36B7060, 16 bytes long.
 Data: <&#224; k&#179;&#135;           > E0 81 6B B3 87 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000287B36A1780, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x00000287B36B7F10, 16 bytes long.
 Data: <  j&#179;&#135;           > 08 1B 6A B3 87 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000287B36B1B20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x00000287B36B7380, 16 bytes long.
 Data: <&#224; j&#179;&#135;           > E0 1A 6A B3 87 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000287B36B7C90, 16 bytes long.
 Data: <&#184; j&#179;&#135;           > B8 1A 6A B3 87 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000287B36B7C40, 16 bytes long.
 Data: <  j&#179;&#135;           > 90 1A 6A B3 87 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000287B36B7AB0, 16 bytes long.
 Data: <h j&#179;&#135;           > 68 1A 6A B3 87 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000287B36B7EC0, 16 bytes long.
 Data: <@ j&#179;&#135;           > 40 1A 6A B3 87 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000287B36B6FC0, 16 bytes long.
 Data: <  j&#179;&#135;           > 18 1A 6A B3 87 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000287B36B1AC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x00000287B36B7A10, 16 bytes long.
 Data: <&#240; j&#179;&#135;           > F0 19 6A B3 87 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000287B36A19F0, 320 bytes long.
 Data: < zk&#179;&#135;   &#192; k&#179;&#135;   > 10 7A 6B B3 87 02 00 00 C0 1A 6B B3 87 02 00 00 
{271} normal block at 0x00000287B36B7650, 16 bytes long.
 Data: <&#192; k&#179;&#135;           > C0 81 6B B3 87 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000287B36B7330, 16 bytes long.
 Data: <  k&#179;&#135;           > 98 81 6B B3 87 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000287B36B1A60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x00000287B36B7A60, 16 bytes long.
 Data: <p k&#179;&#135;           > 70 81 6B B3 87 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000287B36B1FA0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x00000287B36B7240, 16 bytes long.
 Data: <&#184; k&#179;&#135;           > B8 80 6B B3 87 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000287B36B7880, 16 bytes long.
 Data: <  k&#179;&#135;           > 90 80 6B B3 87 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000287B36B7BA0, 16 bytes long.
 Data: <h k&#179;&#135;           > 68 80 6B B3 87 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000287B36B7920, 16 bytes long.
 Data: <@ k&#179;&#135;           > 40 80 6B B3 87 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000287B36B7D80, 16 bytes long.
 Data: <  k&#179;&#135;           > 18 80 6B B3 87 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000287B36B7D30, 16 bytes long.
 Data: <&#240; k&#179;&#135;           > F0 7F 6B B3 87 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000287B36B7CE0, 16 bytes long.
 Data: <&#176;&#207;i&#179;&#135;           > B0 CF 69 B3 87 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000287B369CFB0, 40 bytes long.
 Data: <&#224;|k&#179;&#135;    c;&#181;&#135;   > E0 7C 6B B3 87 02 00 00 90 63 3B B5 87 02 00 00 
{257} normal block at 0x00000287B36B7BF0, 16 bytes long.
 Data: <&#208; k&#179;&#135;           > D0 7F 6B B3 87 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000287B36B7E70, 16 bytes long.
 Data: <&#168; k&#179;&#135;           > A8 7F 6B B3 87 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000287B36B2000, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x00000287B36B7B50, 16 bytes long.
 Data: <  k&#179;&#135;           > 80 7F 6B B3 87 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000287B36B7F80, 992 bytes long.
 Data: <P{k&#179;&#135;     k&#179;&#135;   > 50 7B 6B B3 87 02 00 00 00 20 6B B3 87 02 00 00 
{89} normal block at 0x00000287B36B2360, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x00000287B36AF230, 16 bytes long.
 Data: <&#192;&#195;i&#179;&#135;           > C0 C3 69 B3 87 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x00000287B369C3C0, 40 bytes long.
 Data: <0&#242;j&#179;&#135;   `#k&#179;&#135;   > 30 F2 6A B3 87 02 00 00 60 23 6B B3 87 02 00 00 
{66} normal block at 0x00000287B36AF0F0, 16 bytes long.
 Data: < &#234;8 &#246;           > 80 EA 38 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000287B36AF050, 16 bytes long.
 Data: <@&#233;8 &#246;           > 40 E9 38 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000287B36AEAB0, 16 bytes long.
 Data: <&#248;W5 &#246;           > F8 57 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000287B36AF410, 16 bytes long.
 Data: <&#216;W5 &#246;           > D8 57 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000287B36AF460, 16 bytes long.
 Data: <P 5 &#246;           > 50 04 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000287B36AF140, 16 bytes long.
 Data: <0 5 &#246;           > 30 04 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000287B36AF500, 16 bytes long.
 Data: <&#224; 5 &#246;           > E0 02 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000287B36AE880, 16 bytes long.
 Data: <  5 &#246;           > 10 04 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000287B36AEC40, 16 bytes long.
 Data: <p 5 &#246;           > 70 04 35 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000287B36AF1E0, 16 bytes long.
 Data: < &#192;3 &#246;           > 18 C0 33 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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