Task 38611708

Name CDK2_A05_A14_r0_4-QUICO_ATM_OpenFF_CDK2-3-6-RND5010_0
Workunit 31564404
Created 15 Apr 2026, 22:32:45 UTC
Sent 15 Apr 2026, 22:32:52 UTC
Report deadline 20 Apr 2026, 22:32:52 UTC
Received 16 Apr 2026, 5:07:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 541853
Run time 6 hours 21 min 40 sec
CPU time 6 hours 20 min 7 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,934.42 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 790.61 MB
Peak swap size 4.01 GB
Peak disk usage 3.94 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
00:46:07 (6436): wrapper (7.9.26016): starting
00:46:07 (6436): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A14_0.pdb
QB_A05_A14_0.xml
QB_A05_A14.inpcrd
QB_A05_A14_input.yaml
QB_A05_A14.pdb
QB_A05_A14.prmtop
QB_A05_A14_sys.xml
run.bat
run.sh
00:46:09 (6436): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:46:09 (6436): 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 'D:\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 'D:\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
07:06:38 (6436): C:/Windows/system32/cmd.exe exited; CPU time 22807.562500
07:06:38 (6436): 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: 511758855 bytes.
Dumping objects ->
{3835489} normal block at 0x000001CDECA97930, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835478} normal block at 0x000001CDECA980A0, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835467} normal block at 0x000001CDECA97F50, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835456} normal block at 0x000001CDECA97D90, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835445} normal block at 0x000001CDECA98260, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835414} normal block at 0x000001CDECA99720, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835401} normal block at 0x000001CDECA73F50, 8 bytes long.
 Data: <  &#164;&#236;&#205;   > 00 00 A4 EC CD 01 00 00 
{3833967} normal block at 0x000001CDECA747C0, 8 bytes long.
 Data: <@6`&#238;&#205;   > 40 36 60 EE CD 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001CDECA75170, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001CDECA739A0, 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 0x000001CDECA745E0, 16 bytes long.
 Data: <8O&#167;&#236;&#205;           > 38 4F A7 EC CD 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001CDECA73D70, 16 bytes long.
 Data: < O&#167;&#236;&#205;           > 10 4F A7 EC CD 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001CDECA6C610, 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 0x000001CDECA74590, 16 bytes long.
 Data: <&#232;N&#167;&#236;&#205;           > E8 4E A7 EC CD 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001CDECA74360, 16 bytes long.
 Data: <&#192;N&#167;&#236;&#205;           > C0 4E A7 EC CD 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001CDECA741D0, 16 bytes long.
 Data: < N&#167;&#236;&#205;           > 98 4E A7 EC CD 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001CDECA74180, 16 bytes long.
 Data: <pN&#167;&#236;&#205;           > 70 4E A7 EC CD 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001CDECA6CFD0, 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 0x000001CDECA74270, 16 bytes long.
 Data: <89&#167;&#236;&#205;           > 38 39 A7 EC CD 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CDECA6BA70, 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 0x000001CDECA73C30, 16 bytes long.
 Data: < 9&#167;&#236;&#205;           > 10 39 A7 EC CD 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CDECA73F00, 16 bytes long.
 Data: <&#232;8&#167;&#236;&#205;           > E8 38 A7 EC CD 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CDECA73BE0, 16 bytes long.
 Data: <&#192;8&#167;&#236;&#205;           > C0 38 A7 EC CD 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001CDECA74130, 16 bytes long.
 Data: < 8&#167;&#236;&#205;           > 98 38 A7 EC CD 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CDECA73AA0, 16 bytes long.
 Data: <p8&#167;&#236;&#205;           > 70 38 A7 EC CD 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CDECA740E0, 16 bytes long.
 Data: <H8&#167;&#236;&#205;           > 48 38 A7 EC CD 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CDECA6C310, 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 0x000001CDECA744F0, 16 bytes long.
 Data: < 8&#167;&#236;&#205;           > 20 38 A7 EC CD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CDECA73820, 320 bytes long.
 Data: <&#240;D&#167;&#236;&#205;    &#195;&#166;&#236;&#205;   > F0 44 A7 EC CD 01 00 00 10 C3 A6 EC CD 01 00 00 
{279} normal block at 0x000001CDECA74310, 16 bytes long.
 Data: <PN&#167;&#236;&#205;           > 50 4E A7 EC CD 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CDECA74950, 16 bytes long.
 Data: <(N&#167;&#236;&#205;           > 28 4E A7 EC CD 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CDECA6C550, 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 0x000001CDECA744A0, 16 bytes long.
 Data: < N&#167;&#236;&#205;           > 00 4E A7 EC CD 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CDECA6C490, 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 0x000001CDECA73EB0, 16 bytes long.
 Data: <HM&#167;&#236;&#205;           > 48 4D A7 EC CD 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CDECA73DC0, 16 bytes long.
 Data: < M&#167;&#236;&#205;           > 20 4D A7 EC CD 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001CDECA73D20, 16 bytes long.
 Data: <&#248;L&#167;&#236;&#205;           > F8 4C A7 EC CD 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CDECA73CD0, 16 bytes long.
 Data: <&#208;L&#167;&#236;&#205;           > D0 4C A7 EC CD 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CDECA73C80, 16 bytes long.
 Data: <&#168;L&#167;&#236;&#205;           > A8 4C A7 EC CD 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CDECA73AF0, 16 bytes long.
 Data: < L&#167;&#236;&#205;           > 80 4C A7 EC CD 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CDECA73B90, 16 bytes long.
 Data: < &#206;&#166;&#236;&#205;           > 80 CE A6 EC CD 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CDECA6CE80, 40 bytes long.
 Data: < ;&#167;&#236;&#205;    &#151;&#169;&#236;&#205;   > 90 3B A7 EC CD 01 00 00 20 97 A9 EC CD 01 00 00 
{265} normal block at 0x000001CDECA74090, 16 bytes long.
 Data: <`L&#167;&#236;&#205;           > 60 4C A7 EC CD 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CDECA749F0, 16 bytes long.
 Data: <8L&#167;&#236;&#205;           > 38 4C A7 EC CD 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001CDECA6C130, 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 0x000001CDECA74810, 16 bytes long.
 Data: < L&#167;&#236;&#205;           > 10 4C A7 EC CD 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CDECA74C10, 992 bytes long.
 Data: < H&#167;&#236;&#205;   0&#193;&#166;&#236;&#205;   > 10 48 A7 EC CD 01 00 00 30 C1 A6 EC CD 01 00 00 
{97} normal block at 0x000001CDECA6C670, 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 0x000001CDECA67860, 16 bytes long.
 Data: < &#206;&#166;&#236;&#205;           > 10 CE A6 EC CD 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001CDECA6CE10, 40 bytes long.
 Data: <`x&#166;&#236;&#205;   p&#198;&#166;&#236;&#205;   > 60 78 A6 EC CD 01 00 00 70 C6 A6 EC CD 01 00 00 
{74} normal block at 0x000001CDECA674A0, 16 bytes long.
 Data: < &#234;@&#150;&#246;           > 80 EA 40 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001CDECA67130, 16 bytes long.
 Data: <@&#233;@&#150;&#246;           > 40 E9 40 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001CDECA66FA0, 16 bytes long.
 Data: <&#248;W=&#150;&#246;           > F8 57 3D 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001CDECA674F0, 16 bytes long.
 Data: <&#216;W=&#150;&#246;           > D8 57 3D 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001CDECA67450, 16 bytes long.
 Data: <P =&#150;&#246;           > 50 04 3D 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001CDECA67400, 16 bytes long.
 Data: <0 =&#150;&#246;           > 30 04 3D 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001CDECA67590, 16 bytes long.
 Data: <&#224; =&#150;&#246;           > E0 02 3D 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CDECA67180, 16 bytes long.
 Data: <  =&#150;&#246;           > 10 04 3D 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CDECA679A0, 16 bytes long.
 Data: <p =&#150;&#246;           > 70 04 3D 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CDECA676D0, 16 bytes long.
 Data: < &#192;;&#150;&#246;           > 18 C0 3B 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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