Task 38618137

Name CDK2_A10_A01_r0_4-QUICO_ATM_OpenFF_CDK2-3-6-RND1637_0
Workunit 31569681
Created 18 Apr 2026, 10:16:32 UTC
Sent 18 Apr 2026, 10:16:34 UTC
Report deadline 23 Apr 2026, 10:16:34 UTC
Received 19 Apr 2026, 2:14:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632099
Run time 5 hours 48 min 59 sec
CPU time 5 hours 48 min 59 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 30,034.22 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 806.37 MB
Peak swap size 13.08 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
22:46:37 (4144): wrapper (7.9.26016): starting
22:46:37 (4144): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A01_0.pdb
QB_A10_A01_0.xml
QB_A10_A01.inpcrd
QB_A10_A01_input.yaml
QB_A10_A01.pdb
QB_A10_A01.prmtop
QB_A10_A01_sys.xml
run.bat
run.sh
22:46:39 (4144): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:46:39 (4144): 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
04:19:53 (4144): C:/Windows/system32/cmd.exe exited; CPU time 20939.875000
04:19:53 (4144): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 266563697 bytes.
Dumping objects ->
{3835332} normal block at 0x000001B2730E15D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835321} normal block at 0x000001B2730E1560, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835310} normal block at 0x000001B2730E1170, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835299} normal block at 0x000001B2730E14F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835288} normal block at 0x000001B2730E12C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835257} normal block at 0x000001B27318BFC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835246} normal block at 0x000001B273231960, 160 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) : {3835243} normal block at 0x000001B2714386B0, 8 bytes long.
 Data: <  Aq&#178;   > 00 00 41 71 B2 01 00 00 
{3834597} normal block at 0x000001B273231420, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x000001B271438570, 8 bytes long.
 Data: <@&#249; s&#178;   > 40 F9 14 73 B2 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001B271441DE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001B271426510, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000001B271443640, 16 bytes long.
 Data: <H&#222;Cq&#178;           > 48 DE 43 71 B2 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001B271442EC0, 16 bytes long.
 Data: < &#222;Cq&#178;           > 20 DE 43 71 B2 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001B27143EEC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000001B2714435F0, 16 bytes long.
 Data: <&#248;&#221;Cq&#178;           > F8 DD 43 71 B2 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001B271443DC0, 16 bytes long.
 Data: <&#208;&#221;Cq&#178;           > D0 DD 43 71 B2 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B2714430F0, 16 bytes long.
 Data: <&#168;&#221;Cq&#178;           > A8 DD 43 71 B2 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B271442E70, 16 bytes long.
 Data: < &#221;Cq&#178;           > 80 DD 43 71 B2 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B27143E110, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000001B271443550, 16 bytes long.
 Data: <X&#224;Cq&#178;           > 58 E0 43 71 B2 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B27143EE00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000001B271443280, 16 bytes long.
 Data: <0&#224;Cq&#178;           > 30 E0 43 71 B2 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B271443820, 16 bytes long.
 Data: < &#224;Cq&#178;           > 08 E0 43 71 B2 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B2714439B0, 16 bytes long.
 Data: <&#224;&#223;Cq&#178;           > E0 DF 43 71 B2 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B271443500, 16 bytes long.
 Data: <&#184;&#223;Cq&#178;           > B8 DF 43 71 B2 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B2714434B0, 16 bytes long.
 Data: < &#223;Cq&#178;           > 90 DF 43 71 B2 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B2714431E0, 16 bytes long.
 Data: <h&#223;Cq&#178;           > 68 DF 43 71 B2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B27143F820, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000001B2714436E0, 16 bytes long.
 Data: <@&#223;Cq&#178;           > 40 DF 43 71 B2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B27143DF40, 320 bytes long.
 Data: <&#224;6Dq&#178;    &#248;Cq&#178;   > E0 36 44 71 B2 01 00 00 20 F8 43 71 B2 01 00 00 
{279} normal block at 0x000001B2714437D0, 16 bytes long.
 Data: <`&#221;Cq&#178;           > 60 DD 43 71 B2 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B271443910, 16 bytes long.
 Data: <8&#221;Cq&#178;           > 38 DD 43 71 B2 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B27143EAA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000001B271443D20, 16 bytes long.
 Data: < &#221;Cq&#178;           > 10 DD 43 71 B2 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B27143F4C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000001B2714430A0, 16 bytes long.
 Data: <X&#220;Cq&#178;           > 58 DC 43 71 B2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B271443960, 16 bytes long.
 Data: <0&#220;Cq&#178;           > 30 DC 43 71 B2 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B271443C80, 16 bytes long.
 Data: < &#220;Cq&#178;           > 08 DC 43 71 B2 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B271443460, 16 bytes long.
 Data: <&#224;&#219;Cq&#178;           > E0 DB 43 71 B2 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B271443B40, 16 bytes long.
 Data: <&#184;&#219;Cq&#178;           > B8 DB 43 71 B2 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B271442F60, 16 bytes long.
 Data: < &#219;Cq&#178;           > 90 DB 43 71 B2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B271443410, 16 bytes long.
 Data: <P&#230;Cq&#178;           > 50 E6 43 71 B2 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B27143E650, 40 bytes long.
 Data: < 4Dq&#178;   &#192;&#191; s&#178;   > 10 34 44 71 B2 01 00 00 C0 BF 18 73 B2 01 00 00 
{265} normal block at 0x000001B2714432D0, 16 bytes long.
 Data: <p&#219;Cq&#178;           > 70 DB 43 71 B2 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B2714438C0, 16 bytes long.
 Data: <H&#219;Cq&#178;           > 48 DB 43 71 B2 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B27143EE60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000001B271443370, 16 bytes long.
 Data: < &#219;Cq&#178;           > 20 DB 43 71 B2 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B27143DB20, 992 bytes long.
 Data: <p3Dq&#178;   `&#238;Cq&#178;   > 70 33 44 71 B2 01 00 00 60 EE 43 71 B2 01 00 00 
{97} normal block at 0x000001B27143F7C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000001B271438200, 16 bytes long.
 Data: <`&#226;Cq&#178;           > 60 E2 43 71 B2 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001B27143E260, 40 bytes long.
 Data: < &#130;Cq&#178;   &#192;&#247;Cq&#178;   > 00 82 43 71 B2 01 00 00 C0 F7 43 71 B2 01 00 00 
{74} normal block at 0x000001B271438430, 16 bytes long.
 Data: < &#234;&#178;]&#247;           > 80 EA B2 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001B271437C10, 16 bytes long.
 Data: <@&#233;&#178;]&#247;           > 40 E9 B2 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001B271437CB0, 16 bytes long.
 Data: <&#248;W&#175;]&#247;           > F8 57 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001B2714388E0, 16 bytes long.
 Data: <&#216;W&#175;]&#247;           > D8 57 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001B271437B70, 16 bytes long.
 Data: <P &#175;]&#247;           > 50 04 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B271438750, 16 bytes long.
 Data: <0 &#175;]&#247;           > 30 04 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B2714382F0, 16 bytes long.
 Data: <&#224; &#175;]&#247;           > E0 02 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B271438890, 16 bytes long.
 Data: <  &#175;]&#247;           > 10 04 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B271437C60, 16 bytes long.
 Data: <p &#175;]&#247;           > 70 04 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B271437F30, 16 bytes long.
 Data: < &#192;&#173;]&#247;           > 18 C0 AD 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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