Task 38607247

Name CDK2_A13_A04_r0_4-QUICO_ATM_GAFF2_NAGL_CDK2-0-6-RND6094_2
Workunit 31560807
Created 14 Apr 2026, 8:59:05 UTC
Sent 14 Apr 2026, 8:59:08 UTC
Report deadline 19 Apr 2026, 8:59:08 UTC
Received 14 Apr 2026, 15:59:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 621571
Run time 6 hours 57 min 59 sec
CPU time 6 hours 57 min 59 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,642.61 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 963.16 MB
Peak swap size 10.04 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
11:04:58 (19232): wrapper (7.9.26016): starting
11:04:58 (19232): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A04_0.pdb
QB_A13_A04_0.xml
QB_A13_A04.inpcrd
QB_A13_A04_input.yaml
QB_A13_A04.pdb
QB_A13_A04.prmtop
QB_A13_A04_sys.xml
run.bat
run.sh
11:05:00 (19232): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:05:00 (19232): 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 'H:\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 'H:\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
17:58:12 (19232): C:/Windows/system32/cmd.exe exited; CPU time 25079.296875
17:58:12 (19232): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 520509393 bytes.
Dumping objects ->
{3835299} normal block at 0x000001FE29070AE0, 48 bytes long.
 Data: <PATH=H:\BOINC\sl> 50 41 54 48 3D 48 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835288} normal block at 0x000001FE291BC160, 32 bytes long.
 Data: <HOME=H:\BOINC\sl> 48 4F 4D 45 3D 48 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835277} normal block at 0x000001FE291BBA40, 32 bytes long.
 Data: <TMP=H:\BOINC\slo> 54 4D 50 3D 48 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835266} normal block at 0x000001FE291BBC80, 32 bytes long.
 Data: <TEMP=H:\BOINC\sl> 54 45 4D 50 3D 48 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835255} normal block at 0x000001FE291BC880, 32 bytes long.
 Data: <TMPDIR=H:\BOINC\> 54 4D 50 44 49 52 3D 48 3A 5C 42 4F 49 4E 43 5C 
{3835224} normal block at 0x000001FE29070E60, 48 bytes long.
 Data: <PATH=H:\BOINC\sl> 50 41 54 48 3D 48 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835213} normal block at 0x000001FE275454B0, 140 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) : {3835210} normal block at 0x000001FE274DE160, 8 bytes long.
 Data: <  K'&#254;   > 00 00 4B 27 FE 01 00 00 
{3834584} normal block at 0x000001FE27544FD0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833973} normal block at 0x000001FE274DE070, 8 bytes long.
 Data: <&#208;&#175; )&#254;   > D0 AF 1C 29 FE 01 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001FE274EC460, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001FE274D5AA0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x000001FE274EB760, 16 bytes long.
 Data: < &#187;N'&#254;           > 98 BB 4E 27 FE 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001FE274EAD60, 16 bytes long.
 Data: <p&#187;N'&#254;           > 70 BB 4E 27 FE 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001FE274E44F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x000001FE274EB350, 16 bytes long.
 Data: <H&#187;N'&#254;           > 48 BB 4E 27 FE 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001FE274EAEF0, 16 bytes long.
 Data: < &#187;N'&#254;           > 20 BB 4E 27 FE 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001FE274EAD10, 16 bytes long.
 Data: <&#248;&#186;N'&#254;           > F8 BA 4E 27 FE 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001FE274EB5D0, 16 bytes long.
 Data: <&#208;&#186;N'&#254;           > D0 BA 4E 27 FE 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001FE274E67A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x000001FE274EB170, 16 bytes long.
 Data: < RM'&#254;           > 98 52 4D 27 FE 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FE274E3BF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x000001FE274EB3F0, 16 bytes long.
 Data: <pRM'&#254;           > 70 52 4D 27 FE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FE274EAF90, 16 bytes long.
 Data: <HRM'&#254;           > 48 52 4D 27 FE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FE274EB3A0, 16 bytes long.
 Data: < RM'&#254;           > 20 52 4D 27 FE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FE274EB030, 16 bytes long.
 Data: <&#248;QM'&#254;           > F8 51 4D 27 FE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FE274EB440, 16 bytes long.
 Data: <&#208;QM'&#254;           > D0 51 4D 27 FE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001FE274EB6C0, 16 bytes long.
 Data: <&#168;QM'&#254;           > A8 51 4D 27 FE 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FE274E4490, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x000001FE274EAC20, 16 bytes long.
 Data: < QM'&#254;           > 80 51 4D 27 FE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FE274D5180, 320 bytes long.
 Data: < &#172;N'&#254;    DN'&#254;   > 20 AC 4E 27 FE 01 00 00 90 44 4E 27 FE 01 00 00 
{282} normal block at 0x000001FE274EB620, 16 bytes long.
 Data: <&#176;&#186;N'&#254;           > B0 BA 4E 27 FE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FE274EAA40, 16 bytes long.
 Data: < &#186;N'&#254;           > 88 BA 4E 27 FE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FE274E3CB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x000001FE274EAB30, 16 bytes long.
 Data: <`&#186;N'&#254;           > 60 BA 4E 27 FE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FE274E4A90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x000001FE274EA950, 16 bytes long.
 Data: <&#168;&#185;N'&#254;           > A8 B9 4E 27 FE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FE274EAEA0, 16 bytes long.
 Data: < &#185;N'&#254;           > 80 B9 4E 27 FE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FE274EA900, 16 bytes long.
 Data: <X&#185;N'&#254;           > 58 B9 4E 27 FE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001FE274EAE00, 16 bytes long.
 Data: <0&#185;N'&#254;           > 30 B9 4E 27 FE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FE274EB580, 16 bytes long.
 Data: < &#185;N'&#254;           > 08 B9 4E 27 FE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FE274EB0D0, 16 bytes long.
 Data: <&#224;&#184;N'&#254;           > E0 B8 4E 27 FE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FE274EB530, 16 bytes long.
 Data: <&#224;eN'&#254;           > E0 65 4E 27 FE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FE274E65E0, 40 bytes long.
 Data: <0&#181;N'&#254;   `  )&#254;   > 30 B5 4E 27 FE 01 00 00 60 0E 07 29 FE 01 00 00 
{268} normal block at 0x000001FE274EAAE0, 16 bytes long.
 Data: <&#192;&#184;N'&#254;           > C0 B8 4E 27 FE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FE274EA8B0, 16 bytes long.
 Data: < &#184;N'&#254;           > 98 B8 4E 27 FE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FE274E4310, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x000001FE274EAB80, 16 bytes long.
 Data: <p&#184;N'&#254;           > 70 B8 4E 27 FE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FE274EB870, 992 bytes long.
 Data: < &#171;N'&#254;    CN'&#254;   > 80 AB 4E 27 FE 01 00 00 10 43 4E 27 FE 01 00 00 
{100} normal block at 0x000001FE274E3D10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x000001FE274DEA20, 16 bytes long.
 Data: <&#176;cN'&#254;           > B0 63 4E 27 FE 01 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x000001FE274E63B0, 40 bytes long.
 Data: < &#234;M'&#254;    =N'&#254;   > 20 EA 4D 27 FE 01 00 00 10 3D 4E 27 FE 01 00 00 
{77} normal block at 0x000001FE274DE890, 16 bytes long.
 Data: < &#234;&#242;&#179;&#247;           > 80 EA F2 B3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001FE274DE0C0, 16 bytes long.
 Data: <@&#233;&#242;&#179;&#247;           > 40 E9 F2 B3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001FE274DEE30, 16 bytes long.
 Data: <&#248;W&#239;&#179;&#247;           > F8 57 EF B3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001FE274DE6B0, 16 bytes long.
 Data: <&#216;W&#239;&#179;&#247;           > D8 57 EF B3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001FE274DED90, 16 bytes long.
 Data: <P &#239;&#179;&#247;           > 50 04 EF B3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001FE274DECA0, 16 bytes long.
 Data: <0 &#239;&#179;&#247;           > 30 04 EF B3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001FE274DE020, 16 bytes long.
 Data: <&#224; &#239;&#179;&#247;           > E0 02 EF B3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001FE274DE9D0, 16 bytes long.
 Data: <  &#239;&#179;&#247;           > 10 04 EF B3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001FE274DEC00, 16 bytes long.
 Data: <p &#239;&#179;&#247;           > 70 04 EF B3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FE274DE840, 16 bytes long.
 Data: < &#192;&#237;&#179;&#247;           > 18 C0 ED B3 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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