Task 38606210

Name CDK2_A14_A11_r0_2-QUICO_ATM_OpenFF_CDK2-0-6-RND7170_0
Workunit 31560016
Created 14 Apr 2026, 7:50:34 UTC
Sent 14 Apr 2026, 7:50:39 UTC
Report deadline 19 Apr 2026, 7:50:39 UTC
Received 14 Apr 2026, 14:29:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649549
Run time 5 hours 54 min 21 sec
CPU time 5 hours 54 min 21 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,660.83 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 833.16 MB
Peak swap size 10.13 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
01:37:13 (18160): wrapper (7.9.26016): starting
01:37:13 (18160): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A11_0.pdb
QB_A14_A11_0.xml
QB_A14_A11.inpcrd
QB_A14_A11_input.yaml
QB_A14_A11.pdb
QB_A14_A11.prmtop
QB_A14_A11_sys.xml
run.bat
run.sh
01:37:14 (18160): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:37:14 (18160): 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
07:28:53 (18160): C:/Windows/system32/cmd.exe exited; CPU time 21261.968750
07:28:53 (18160): 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: 297678007 bytes.
Dumping objects ->
{3835503} normal block at 0x000001D450F954F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835492} normal block at 0x000001D450F95480, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835481} normal block at 0x000001D450F953A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835470} normal block at 0x000001D450F95640, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835459} normal block at 0x000001D450F955D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835428} normal block at 0x000001D452D48060, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835415} normal block at 0x000001D450F8DB30, 8 bytes long.
 Data: <  8Q&#212;   > 00 00 38 51 D4 01 00 00 
{3833953} normal block at 0x000001D450F8D4F0, 8 bytes long.
 Data: <P&#229;&#197;R&#212;   > 50 E5 C5 52 D4 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001D450F80E50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D450F81F00, 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 0x000001D450F96480, 16 bytes long.
 Data: < k&#249;P&#212;           > 88 6B F9 50 D4 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D450F96340, 16 bytes long.
 Data: <`k&#249;P&#212;           > 60 6B F9 50 D4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D450F90B40, 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 0x000001D450F962A0, 16 bytes long.
 Data: <8k&#249;P&#212;           > 38 6B F9 50 D4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D450F958A0, 16 bytes long.
 Data: < k&#249;P&#212;           > 10 6B F9 50 D4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D450F96750, 16 bytes long.
 Data: <&#232;j&#249;P&#212;           > E8 6A F9 50 D4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D450F96430, 16 bytes long.
 Data: <&#192;j&#249;P&#212;           > C0 6A F9 50 D4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D450F95790, 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 0x000001D450F963E0, 16 bytes long.
 Data: <8&#243;&#247;P&#212;           > 38 F3 F7 50 D4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D450F90C00, 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 0x000001D450F961B0, 16 bytes long.
 Data: < &#243;&#247;P&#212;           > 10 F3 F7 50 D4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D450F96250, 16 bytes long.
 Data: <&#232;&#242;&#247;P&#212;           > E8 F2 F7 50 D4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D450F96700, 16 bytes long.
 Data: <&#192;&#242;&#247;P&#212;           > C0 F2 F7 50 D4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D450F960C0, 16 bytes long.
 Data: < &#242;&#247;P&#212;           > 98 F2 F7 50 D4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D450F962F0, 16 bytes long.
 Data: <p&#242;&#247;P&#212;           > 70 F2 F7 50 D4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D450F96160, 16 bytes long.
 Data: <H&#242;&#247;P&#212;           > 48 F2 F7 50 D4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D450F91200, 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 0x000001D450F96020, 16 bytes long.
 Data: < &#242;&#247;P&#212;           > 20 F2 F7 50 D4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D450F7F220, 320 bytes long.
 Data: < `&#249;P&#212;     &#249;P&#212;   > 20 60 F9 50 D4 01 00 00 00 12 F9 50 D4 01 00 00 
{272} normal block at 0x000001D450F96070, 16 bytes long.
 Data: <&#160;j&#249;P&#212;           > A0 6A F9 50 D4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D450F95FD0, 16 bytes long.
 Data: <xj&#249;P&#212;           > 78 6A F9 50 D4 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D450F918C0, 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 0x000001D450F966B0, 16 bytes long.
 Data: <Pj&#249;P&#212;           > 50 6A F9 50 D4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D450F91560, 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 0x000001D450F95B70, 16 bytes long.
 Data: < i&#249;P&#212;           > 98 69 F9 50 D4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D450F95CB0, 16 bytes long.
 Data: <pi&#249;P&#212;           > 70 69 F9 50 D4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D450F96390, 16 bytes long.
 Data: <Hi&#249;P&#212;           > 48 69 F9 50 D4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D450F959E0, 16 bytes long.
 Data: < i&#249;P&#212;           > 20 69 F9 50 D4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D450F95940, 16 bytes long.
 Data: <&#248;h&#249;P&#212;           > F8 68 F9 50 D4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D450F95B20, 16 bytes long.
 Data: <&#208;h&#249;P&#212;           > D0 68 F9 50 D4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D450F95E90, 16 bytes long.
 Data: <`U&#249;P&#212;           > 60 55 F9 50 D4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D450F95560, 40 bytes long.
 Data: < ^&#249;P&#212;   ` &#212;R&#212;   > 90 5E F9 50 D4 01 00 00 60 80 D4 52 D4 01 00 00 
{258} normal block at 0x000001D450F95C60, 16 bytes long.
 Data: <&#176;h&#249;P&#212;           > B0 68 F9 50 D4 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D450F95E40, 16 bytes long.
 Data: < h&#249;P&#212;           > 88 68 F9 50 D4 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D450F91860, 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 0x000001D450F96110, 16 bytes long.
 Data: <`h&#249;P&#212;           > 60 68 F9 50 D4 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001D450F96860, 992 bytes long.
 Data: < a&#249;P&#212;   ` &#249;P&#212;   > 10 61 F9 50 D4 01 00 00 60 18 F9 50 D4 01 00 00 
{90} normal block at 0x000001D450F91500, 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 0x000001D450F8D180, 16 bytes long.
 Data: < &#239;&#247;P&#212;           > 20 EF F7 50 D4 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001D450F7EF20, 40 bytes long.
 Data: < &#209;&#248;P&#212;     &#249;P&#212;   > 80 D1 F8 50 D4 01 00 00 00 15 F9 50 D4 01 00 00 
{67} normal block at 0x000001D450F8D360, 16 bytes long.
 Data: < &#234;G&#171;&#246;           > 80 EA 47 AB F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D450F8DC70, 16 bytes long.
 Data: <@&#233;G&#171;&#246;           > 40 E9 47 AB F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D450F8D450, 16 bytes long.
 Data: <&#248;WD&#171;&#246;           > F8 57 44 AB F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D450F8D3B0, 16 bytes long.
 Data: <&#216;WD&#171;&#246;           > D8 57 44 AB F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D450F8DC20, 16 bytes long.
 Data: <P D&#171;&#246;           > 50 04 44 AB F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D450F8DA90, 16 bytes long.
 Data: <0 D&#171;&#246;           > 30 04 44 AB F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D450F8D130, 16 bytes long.
 Data: <&#224; D&#171;&#246;           > E0 02 44 AB F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D450F8DDB0, 16 bytes long.
 Data: <  D&#171;&#246;           > 10 04 44 AB F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D450F8D540, 16 bytes long.
 Data: <p D&#171;&#246;           > 70 04 44 AB F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001D450F8D4A0, 16 bytes long.
 Data: < &#192;B&#171;&#246;           > 18 C0 42 AB F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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