Task 38616133

Name CDK2_A03_A02_r0_3-QUICO_ATM_GAFF2_NAGL_CDK2-4-6-RND2306_1
Workunit 31568051
Created 17 Apr 2026, 18:36:27 UTC
Sent 17 Apr 2026, 18:36:47 UTC
Report deadline 22 Apr 2026, 18:36:47 UTC
Received 18 Apr 2026, 1:31:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648521
Run time 5 hours 14 min 40 sec
CPU time 5 hours 14 min 22 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 10,693.91 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 791.72 MB
Peak swap size 9.90 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
16:13:12 (448): wrapper (7.9.26016): starting
16:13:12 (448): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A02_0.pdb
QB_A03_A02_0.xml
QB_A03_A02.inpcrd
QB_A03_A02_input.yaml
QB_A03_A02.pdb
QB_A03_A02.prmtop
QB_A03_A02_sys.xml
run.bat
run.sh
16:13:14 (448): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:13:14 (448): 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\1\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\1\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
21:27:41 (448): C:/Windows/system32/cmd.exe exited; CPU time 18862.390625
21:27:41 (448): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 258758685 bytes.
Dumping objects ->
{3835282} normal block at 0x000001A8F5BF83F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835271} normal block at 0x000001A8F5BF7DD0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835260} normal block at 0x000001A8F5BF7BA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835249} normal block at 0x000001A8F3F04A60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x000001A8F3F04980, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835207} normal block at 0x000001A8F5C07480, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835196} normal block at 0x000001A8F3F6A140, 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) : {3835193} normal block at 0x000001A8F3EFCDD0, 8 bytes long.
 Data: <  &#235;&#243;&#168;   > 00 00 EB F3 A8 01 00 00 
{3834569} normal block at 0x000001A8F3F699F0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001A8F3EFD1E0, 8 bytes long.
 Data: < &#214;&#238;&#243;&#168;   > 90 D6 EE F3 A8 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001A8F3EF1E00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A8F3EEF140, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001A8F3F05610, 16 bytes long.
 Data: <&#168;c&#240;&#243;&#168;           > A8 63 F0 F3 A8 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A8F3F059D0, 16 bytes long.
 Data: < c&#240;&#243;&#168;           > 80 63 F0 F3 A8 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A8F3F00590, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001A8F3F05160, 16 bytes long.
 Data: <Xc&#240;&#243;&#168;           > 58 63 F0 F3 A8 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A8F3F05D40, 16 bytes long.
 Data: <0c&#240;&#243;&#168;           > 30 63 F0 F3 A8 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A8F3F05ED0, 16 bytes long.
 Data: < c&#240;&#243;&#168;           > 08 63 F0 F3 A8 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A8F3F055C0, 16 bytes long.
 Data: <&#224;b&#240;&#243;&#168;           > E0 62 F0 F3 A8 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A8F3F04670, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001A8F3F05FC0, 16 bytes long.
 Data: <  &#239;&#243;&#168;           > 08 14 EF F3 A8 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A8F3F009B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001A8F3F05570, 16 bytes long.
 Data: <&#224; &#239;&#243;&#168;           > E0 13 EF F3 A8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A8F3F05110, 16 bytes long.
 Data: <&#184; &#239;&#243;&#168;           > B8 13 EF F3 A8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A8F3F05390, 16 bytes long.
 Data: <  &#239;&#243;&#168;           > 90 13 EF F3 A8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A8F3F05200, 16 bytes long.
 Data: <h &#239;&#243;&#168;           > 68 13 EF F3 A8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A8F3F05E30, 16 bytes long.
 Data: <@ &#239;&#243;&#168;           > 40 13 EF F3 A8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A8F3F05520, 16 bytes long.
 Data: <  &#239;&#243;&#168;           > 18 13 EF F3 A8 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A8F3F01130, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001A8F3F05F20, 16 bytes long.
 Data: <&#240; &#239;&#243;&#168;           > F0 12 EF F3 A8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A8F3EF12F0, 320 bytes long.
 Data: < _&#240;&#243;&#168;   0 &#240;&#243;&#168;   > 20 5F F0 F3 A8 01 00 00 30 11 F0 F3 A8 01 00 00 
{274} normal block at 0x000001A8F3F05430, 16 bytes long.
 Data: <&#192;b&#240;&#243;&#168;           > C0 62 F0 F3 A8 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A8F3F05E80, 16 bytes long.
 Data: < b&#240;&#243;&#168;           > 98 62 F0 F3 A8 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A8F3F00950, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001A8F3F05980, 16 bytes long.
 Data: <pb&#240;&#243;&#168;           > 70 62 F0 F3 A8 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A8F3F01310, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001A8F3F056B0, 16 bytes long.
 Data: <&#184;a&#240;&#243;&#168;           > B8 61 F0 F3 A8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A8F3F052A0, 16 bytes long.
 Data: < a&#240;&#243;&#168;           > 90 61 F0 F3 A8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A8F3F05CA0, 16 bytes long.
 Data: <ha&#240;&#243;&#168;           > 68 61 F0 F3 A8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A8F3F05340, 16 bytes long.
 Data: <@a&#240;&#243;&#168;           > 40 61 F0 F3 A8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A8F3F05250, 16 bytes long.
 Data: < a&#240;&#243;&#168;           > 18 61 F0 F3 A8 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A8F3F05CF0, 16 bytes long.
 Data: <&#240;`&#240;&#243;&#168;           > F0 60 F0 F3 A8 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A8F3F05DE0, 16 bytes long.
 Data: <&#160;H&#240;&#243;&#168;           > A0 48 F0 F3 A8 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A8F3F048A0, 40 bytes long.
 Data: <&#224;]&#240;&#243;&#168;    t&#192;&#245;&#168;   > E0 5D F0 F3 A8 01 00 00 80 74 C0 F5 A8 01 00 00 
{260} normal block at 0x000001A8F3F05C50, 16 bytes long.
 Data: <&#208;`&#240;&#243;&#168;           > D0 60 F0 F3 A8 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A8F3F050C0, 16 bytes long.
 Data: <&#168;`&#240;&#243;&#168;           > A8 60 F0 F3 A8 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A8F3F00650, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001A8F3F054D0, 16 bytes long.
 Data: < `&#240;&#243;&#168;           > 80 60 F0 F3 A8 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001A8F3F06080, 992 bytes long.
 Data: <&#208;T&#240;&#243;&#168;   P &#240;&#243;&#168;   > D0 54 F0 F3 A8 01 00 00 50 06 F0 F3 A8 01 00 00 
{92} normal block at 0x000001A8F3F01010, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001A8F3EFD320, 16 bytes long.
 Data: < E&#240;&#243;&#168;           > 90 45 F0 F3 A8 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001A8F3F04590, 40 bytes long.
 Data: < &#211;&#239;&#243;&#168;     &#240;&#243;&#168;   > 20 D3 EF F3 A8 01 00 00 10 10 F0 F3 A8 01 00 00 
{69} normal block at 0x000001A8F3EFD190, 16 bytes long.
 Data: < &#234;e&#245;&#247;           > 80 EA 65 F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A8F3EFDBE0, 16 bytes long.
 Data: <@&#233;e&#245;&#247;           > 40 E9 65 F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A8F3EFCD80, 16 bytes long.
 Data: <&#248;Wb&#245;&#247;           > F8 57 62 F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A8F3EFD140, 16 bytes long.
 Data: <&#216;Wb&#245;&#247;           > D8 57 62 F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A8F3EFD050, 16 bytes long.
 Data: <P b&#245;&#247;           > 50 04 62 F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A8F3EFD5A0, 16 bytes long.
 Data: <0 b&#245;&#247;           > 30 04 62 F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A8F3EFD8C0, 16 bytes long.
 Data: <&#224; b&#245;&#247;           > E0 02 62 F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A8F3EFDCD0, 16 bytes long.
 Data: <  b&#245;&#247;           > 10 04 62 F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A8F3EFD500, 16 bytes long.
 Data: <p b&#245;&#247;           > 70 04 62 F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001A8F3EFD4B0, 16 bytes long.
 Data: < &#192;`&#245;&#247;           > 18 C0 60 F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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