Task 38607265

Name CDK2_A12_A03_r0_4-QUICO_ATM_GAFF2_NAGL_CDK2-0-6-RND2051_3
Workunit 31560797
Created 14 Apr 2026, 9:02:35 UTC
Sent 14 Apr 2026, 9:03:31 UTC
Report deadline 19 Apr 2026, 9:03:31 UTC
Received 14 Apr 2026, 12:30:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 495923
Run time 3 hours 26 min 54 sec
CPU time 3 hours 31 min 44 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,798.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 827.89 MB
Peak swap size 10.09 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
04:04:19 (21592): wrapper (7.9.26016): starting
04:04:19 (21592): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A03_0.pdb
QB_A12_A03_0.xml
QB_A12_A03.inpcrd
QB_A12_A03_input.yaml
QB_A12_A03.pdb
QB_A12_A03.prmtop
QB_A12_A03_sys.xml
run.bat
run.sh
04:04:20 (21592): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:04:20 (21592): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
07:29:41 (21592): C:/Windows/system32/cmd.exe exited; CPU time 12704.250000
07:29:41 (21592): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 280274197 bytes.
Dumping objects ->
{3835270} normal block at 0x0000022A8A491250, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835259} normal block at 0x0000022A8A490CA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835248} normal block at 0x0000022A8A4914F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835237} normal block at 0x0000022A8A4908B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835226} normal block at 0x0000022A8A490840, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835195} normal block at 0x0000022A8A585250, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x0000022A8A59F880, 102 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) : {3835181} normal block at 0x0000022A888ED850, 8 bytes long.
 Data: <  &#133; *   > 00 00 85 88 2A 02 00 00 
{3834566} normal block at 0x0000022A8A59FCA0, 102 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 0x0000022A888EE340, 8 bytes long.
 Data: <&#176;&#219;  *   > B0 DB 8D 88 2A 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000022A888E0D30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000022A888E2490, 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 0x0000022A888F6C40, 16 bytes long.
 Data: < r  *           > 08 72 8F 88 2A 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000022A888F6330, 16 bytes long.
 Data: <&#224;q  *           > E0 71 8F 88 2A 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000022A888EFFA0, 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 0x0000022A888F6BF0, 16 bytes long.
 Data: <&#184;q  *           > B8 71 8F 88 2A 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022A888F6B50, 16 bytes long.
 Data: < q  *           > 90 71 8F 88 2A 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000022A888F6290, 16 bytes long.
 Data: <hq  *           > 68 71 8F 88 2A 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022A888F6240, 16 bytes long.
 Data: <@q  *           > 40 71 8F 88 2A 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022A888F2090, 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 0x0000022A888F65B0, 16 bytes long.
 Data: < &#247;  *           > 18 F7 8D 88 2A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022A888F05A0, 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 0x0000022A888F6100, 16 bytes long.
 Data: <&#240;&#246;  *           > F0 F6 8D 88 2A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022A888F6E70, 16 bytes long.
 Data: <&#200;&#246;  *           > C8 F6 8D 88 2A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022A888F6920, 16 bytes long.
 Data: <&#160;&#246;  *           > A0 F6 8D 88 2A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022A888F6AB0, 16 bytes long.
 Data: <x&#246;  *           > 78 F6 8D 88 2A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022A888F66F0, 16 bytes long.
 Data: <P&#246;  *           > 50 F6 8D 88 2A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022A888F61F0, 16 bytes long.
 Data: <(&#246;  *           > 28 F6 8D 88 2A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022A888F0480, 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 0x0000022A888F60B0, 16 bytes long.
 Data: < &#246;  *           > 00 F6 8D 88 2A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022A888DF600, 320 bytes long.
 Data: <&#176;`  *       *   > B0 60 8F 88 2A 02 00 00 80 04 8F 88 2A 02 00 00 
{279} normal block at 0x0000022A888F6E20, 16 bytes long.
 Data: < q  *           > 20 71 8F 88 2A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022A888F6060, 16 bytes long.
 Data: <&#248;p  *           > F8 70 8F 88 2A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022A888EFB80, 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 0x0000022A888F6010, 16 bytes long.
 Data: <&#208;p  *           > D0 70 8F 88 2A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022A888EFEE0, 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 0x0000022A888F61A0, 16 bytes long.
 Data: < p  *           > 18 70 8F 88 2A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022A888F6A60, 16 bytes long.
 Data: <&#240;o  *           > F0 6F 8F 88 2A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022A888F6600, 16 bytes long.
 Data: <&#200;o  *           > C8 6F 8F 88 2A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022A888F6420, 16 bytes long.
 Data: <&#160;o  *           > A0 6F 8F 88 2A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022A888F6150, 16 bytes long.
 Data: <xo  *           > 78 6F 8F 88 2A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022A888F6B00, 16 bytes long.
 Data: <Po  *           > 50 6F 8F 88 2A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022A888F69C0, 16 bytes long.
 Data: <0#  *           > 30 23 8F 88 2A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022A888F2330, 40 bytes long.
 Data: <&#192;i  *   PRX&#138;*   > C0 69 8F 88 2A 02 00 00 50 52 58 8A 2A 02 00 00 
{265} normal block at 0x0000022A888F5F70, 16 bytes long.
 Data: <0o  *           > 30 6F 8F 88 2A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022A888F68D0, 16 bytes long.
 Data: < o  *           > 08 6F 8F 88 2A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022A888F0420, 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 0x0000022A888F6D30, 16 bytes long.
 Data: <&#224;n  *           > E0 6E 8F 88 2A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022A888F6EE0, 992 bytes long.
 Data: <0m  *       *   > 30 6D 8F 88 2A 02 00 00 20 04 8F 88 2A 02 00 00 
{97} normal block at 0x0000022A888F07E0, 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 0x0000022A888ED8A0, 16 bytes long.
 Data: < !  *           > 00 21 8F 88 2A 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000022A888F2100, 40 bytes long.
 Data: <&#160;&#216;&#142; *   &#224;   *   > A0 D8 8E 88 2A 02 00 00 E0 07 8F 88 2A 02 00 00 
{74} normal block at 0x0000022A888EE660, 16 bytes long.
 Data: < &#234; &#233;&#246;           > 80 EA 0A E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000022A888EDA30, 16 bytes long.
 Data: <@&#233; &#233;&#246;           > 40 E9 0A E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000022A888EE3E0, 16 bytes long.
 Data: <&#248;W &#233;&#246;           > F8 57 07 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000022A888EDEE0, 16 bytes long.
 Data: <&#216;W &#233;&#246;           > D8 57 07 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000022A888ED8F0, 16 bytes long.
 Data: <P  &#233;&#246;           > 50 04 07 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000022A888EE0C0, 16 bytes long.
 Data: <0  &#233;&#246;           > 30 04 07 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022A888ED800, 16 bytes long.
 Data: <&#224;  &#233;&#246;           > E0 02 07 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022A888EDDA0, 16 bytes long.
 Data: <   &#233;&#246;           > 10 04 07 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022A888EE2A0, 16 bytes long.
 Data: <p  &#233;&#246;           > 70 04 07 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022A888ED9E0, 16 bytes long.
 Data: < &#192; &#233;&#246;           > 18 C0 05 E9 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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