Task 38612573

Name CDK2_A02_A15_r0_5-QUICO_ATM_OpenFF_CDK2-3-6-RND7469_0
Workunit 31565166
Created 16 Apr 2026, 8:57:18 UTC
Sent 16 Apr 2026, 8:57:28 UTC
Report deadline 21 Apr 2026, 8:57:28 UTC
Received 17 Apr 2026, 0:09:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651346
Run time 9 hours 23 min 42 sec
CPU time 9 hours 23 min 42 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,331.45 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 760.52 MB
Peak swap size 13.07 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
09:25:00 (10396): wrapper (7.9.26016): starting
09:25:00 (10396): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A15_0.pdb
QB_A02_A15_0.xml
QB_A02_A15.inpcrd
QB_A02_A15_input.yaml
QB_A02_A15.pdb
QB_A02_A15.prmtop
QB_A02_A15_sys.xml
run.bat
run.sh
09:25:01 (10396): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:25:01 (10396): 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
18:42:04 (10396): C:/Windows/system32/cmd.exe exited; CPU time 33822.531250
18:42:04 (10396): 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: 396744179 bytes.
Dumping objects ->
{3835568} normal block at 0x000001C4C2A62BF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835557} normal block at 0x000001C4C2A632F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835546} normal block at 0x000001C4C2A62F00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835535} normal block at 0x000001C4C2A63280, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835524} normal block at 0x000001C4C2A631A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835493} normal block at 0x000001C4C4915140, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835482} normal block at 0x000001C4C2A8A490, 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) : {3835479} normal block at 0x000001C4C2A5DD20, 8 bytes long.
 Data: <   &#195;&#196;   > 00 00 10 C3 C4 01 00 00 
{3834703} normal block at 0x000001C4C2A4B620, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000001C4C2A5D9B0, 8 bytes long.
 Data: < &#213;&#164;&#194;&#196;   > 00 D5 A4 C2 C4 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001C4C2A50F30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C4C2A51710, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001C4C2A63D00, 16 bytes long.
 Data: <&#216;O&#166;&#194;&#196;           > D8 4F A6 C2 C4 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C4C2A63CB0, 16 bytes long.
 Data: <&#176;O&#166;&#194;&#196;           > B0 4F A6 C2 C4 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C4C2A60E60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001C4C2A639E0, 16 bytes long.
 Data: < O&#166;&#194;&#196;           > 88 4F A6 C2 C4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C4C2A64250, 16 bytes long.
 Data: <`O&#166;&#194;&#196;           > 60 4F A6 C2 C4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C4C2A64840, 16 bytes long.
 Data: <8O&#166;&#194;&#196;           > 38 4F A6 C2 C4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C4C2A63AD0, 16 bytes long.
 Data: < O&#166;&#194;&#196;           > 10 4F A6 C2 C4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C4C2A4C470, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001C4C2A63EE0, 16 bytes long.
 Data: <8&#240;&#164;&#194;&#196;           > 38 F0 A4 C2 C4 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C4C2A60560, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001C4C2A643E0, 16 bytes long.
 Data: < &#240;&#164;&#194;&#196;           > 10 F0 A4 C2 C4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C4C2A63E40, 16 bytes long.
 Data: <&#232;&#239;&#164;&#194;&#196;           > E8 EF A4 C2 C4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C4C2A647A0, 16 bytes long.
 Data: <&#192;&#239;&#164;&#194;&#196;           > C0 EF A4 C2 C4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C4C2A64750, 16 bytes long.
 Data: < &#239;&#164;&#194;&#196;           > 98 EF A4 C2 C4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C4C2A63940, 16 bytes long.
 Data: <p&#239;&#164;&#194;&#196;           > 70 EF A4 C2 C4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C4C2A63B70, 16 bytes long.
 Data: <H&#239;&#164;&#194;&#196;           > 48 EF A4 C2 C4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C4C2A604A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001C4C2A63990, 16 bytes long.
 Data: < &#239;&#164;&#194;&#196;           > 20 EF A4 C2 C4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C4C2A4EF20, 320 bytes long.
 Data: < 9&#166;&#194;&#196;   &#160; &#166;&#194;&#196;   > 90 39 A6 C2 C4 01 00 00 A0 04 A6 C2 C4 01 00 00 
{273} normal block at 0x000001C4C2A64390, 16 bytes long.
 Data: <&#240;N&#166;&#194;&#196;           > F0 4E A6 C2 C4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C4C2A63F80, 16 bytes long.
 Data: <&#200;N&#166;&#194;&#196;           > C8 4E A6 C2 C4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C4C2A60860, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001C4C2A646B0, 16 bytes long.
 Data: <&#160;N&#166;&#194;&#196;           > A0 4E A6 C2 C4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C4C2A61040, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001C4C2A64340, 16 bytes long.
 Data: <&#232;M&#166;&#194;&#196;           > E8 4D A6 C2 C4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C4C2A64520, 16 bytes long.
 Data: <&#192;M&#166;&#194;&#196;           > C0 4D A6 C2 C4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C4C2A644D0, 16 bytes long.
 Data: < M&#166;&#194;&#196;           > 98 4D A6 C2 C4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C4C2A64200, 16 bytes long.
 Data: <pM&#166;&#194;&#196;           > 70 4D A6 C2 C4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C4C2A64070, 16 bytes long.
 Data: <HM&#166;&#194;&#196;           > 48 4D A6 C2 C4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C4C2A63DA0, 16 bytes long.
 Data: < M&#166;&#194;&#196;           > 20 4D A6 C2 C4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C4C2A63A30, 16 bytes long.
 Data: <&#240;&#220;&#164;&#194;&#196;           > F0 DC A4 C2 C4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C4C2A4DCF0, 40 bytes long.
 Data: <0:&#166;&#194;&#196;   @Q&#145;&#196;&#196;   > 30 3A A6 C2 C4 01 00 00 40 51 91 C4 C4 01 00 00 
{259} normal block at 0x000001C4C2A63B20, 16 bytes long.
 Data: < M&#166;&#194;&#196;           > 00 4D A6 C2 C4 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C4C2A63E90, 16 bytes long.
 Data: <&#216;L&#166;&#194;&#196;           > D8 4C A6 C2 C4 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001C4C2A603E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001C4C2A642F0, 16 bytes long.
 Data: <&#176;L&#166;&#194;&#196;           > B0 4C A6 C2 C4 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001C4C2A64CB0, 992 bytes long.
 Data: <&#240;B&#166;&#194;&#196;   &#224; &#166;&#194;&#196;   > F0 42 A6 C2 C4 01 00 00 E0 03 A6 C2 C4 01 00 00 
{91} normal block at 0x000001C4C2A60620, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001C4C2A5D190, 16 bytes long.
 Data: < &#174;&#164;&#194;&#196;           > 80 AE A4 C2 C4 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001C4C2A4AE80, 40 bytes long.
 Data: < &#209;&#165;&#194;&#196;     &#166;&#194;&#196;   > 90 D1 A5 C2 C4 01 00 00 20 06 A6 C2 C4 01 00 00 
{68} normal block at 0x000001C4C2A5D500, 16 bytes long.
 Data: < &#234;&#147;&#217;&#247;           > 80 EA 93 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C4C2A5CF10, 16 bytes long.
 Data: <@&#233;&#147;&#217;&#247;           > 40 E9 93 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C4C2A5D3C0, 16 bytes long.
 Data: <&#248;W &#217;&#247;           > F8 57 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C4C2A5D870, 16 bytes long.
 Data: <&#216;W &#217;&#247;           > D8 57 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C4C2A5D230, 16 bytes long.
 Data: <P  &#217;&#247;           > 50 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C4C2A5D7D0, 16 bytes long.
 Data: <0  &#217;&#247;           > 30 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C4C2A5D2D0, 16 bytes long.
 Data: <&#224;  &#217;&#247;           > E0 02 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C4C2A5CEC0, 16 bytes long.
 Data: <   &#217;&#247;           > 10 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001C4C2A5D5A0, 16 bytes long.
 Data: <p  &#217;&#247;           > 70 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001C4C2A5CFB0, 16 bytes long.
 Data: < &#192;&#142;&#217;&#247;           > 18 C0 8E D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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