Task 38624457

Name CDK2_A10_A02_r0_2-QUICO_ATM_GAFF2_NAGL_CDK2-4-6-RND0952_0
Workunit 31574836
Created 23 Apr 2026, 0:47:13 UTC
Sent 23 Apr 2026, 0:47:15 UTC
Report deadline 28 Apr 2026, 0:47:15 UTC
Received 23 Apr 2026, 6:21:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 506550
Run time 5 hours 27 min 14 sec
CPU time 5 hours 27 min 14 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,073.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 807.89 MB
Peak swap size 13.30 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
17:56:40 (27388): wrapper (7.9.26016): starting
17:56:40 (27388): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A02_0.pdb
QB_A10_A02_0.xml
QB_A10_A02.inpcrd
QB_A10_A02_input.yaml
QB_A10_A02.pdb
QB_A10_A02.prmtop
QB_A10_A02_sys.xml
run.bat
run.sh
17:56:42 (27388): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:56:42 (27388): 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
23:21:14 (27388): C:/Windows/system32/cmd.exe exited; CPU time 19634.968750
23:21:14 (27388): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 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: 254711891 bytes.
Dumping objects ->
{3835320} normal block at 0x000001B396785340, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835309} normal block at 0x000001B396784D90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835298} normal block at 0x000001B396784BD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835287} normal block at 0x000001B394AE4C30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835276} normal block at 0x000001B394AE5330, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835245} normal block at 0x000001B396729A30, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x000001B394B0A4D0, 155 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) : {3835231} normal block at 0x000001B394ADD370, 8 bytes long.
 Data: <  &#168;&#148;&#179;   > 00 00 A8 94 B3 01 00 00 
{3834583} normal block at 0x000001B394B0A3F0, 155 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001B394ADDE10, 8 bytes long.
 Data: < &#235;c&#150;&#179;   > 80 EB 63 96 B3 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001B394AD1310, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001B394AD2190, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001B394AE5890, 16 bytes long.
 Data: <(k&#174;&#148;&#179;           > 28 6B AE 94 B3 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B394AE5F20, 16 bytes long.
 Data: < k&#174;&#148;&#179;           > 00 6B AE 94 B3 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B394AE1070, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001B394AE6600, 16 bytes long.
 Data: <&#216;j&#174;&#148;&#179;           > D8 6A AE 94 B3 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B394AE61F0, 16 bytes long.
 Data: <&#176;j&#174;&#148;&#179;           > B0 6A AE 94 B3 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B394AE63D0, 16 bytes long.
 Data: < j&#174;&#148;&#179;           > 88 6A AE 94 B3 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B394AE6100, 16 bytes long.
 Data: <`j&#174;&#148;&#179;           > 60 6A AE 94 B3 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B394AE4CA0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001B394AE5ED0, 16 bytes long.
 Data: <&#248;&#242;&#172;&#148;&#179;           > F8 F2 AC 94 B3 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B394AE1730, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001B394AE6380, 16 bytes long.
 Data: <&#208;&#242;&#172;&#148;&#179;           > D0 F2 AC 94 B3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B394AE5B10, 16 bytes long.
 Data: <&#168;&#242;&#172;&#148;&#179;           > A8 F2 AC 94 B3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B394AE6740, 16 bytes long.
 Data: < &#242;&#172;&#148;&#179;           > 80 F2 AC 94 B3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B394AE6560, 16 bytes long.
 Data: <X&#242;&#172;&#148;&#179;           > 58 F2 AC 94 B3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B394AE5DE0, 16 bytes long.
 Data: <0&#242;&#172;&#148;&#179;           > 30 F2 AC 94 B3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B394AE60B0, 16 bytes long.
 Data: < &#242;&#172;&#148;&#179;           > 08 F2 AC 94 B3 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B394AE1970, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001B394AE59D0, 16 bytes long.
 Data: <&#224;&#241;&#172;&#148;&#179;           > E0 F1 AC 94 B3 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B394ACF1E0, 320 bytes long.
 Data: <&#208;Y&#174;&#148;&#179;   p &#174;&#148;&#179;   > D0 59 AE 94 B3 01 00 00 70 19 AE 94 B3 01 00 00 
{275} normal block at 0x000001B394AE5E80, 16 bytes long.
 Data: <@j&#174;&#148;&#179;           > 40 6A AE 94 B3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B394AE5D90, 16 bytes long.
 Data: < j&#174;&#148;&#179;           > 18 6A AE 94 B3 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B394AE0DD0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001B394AE5D40, 16 bytes long.
 Data: <&#240;i&#174;&#148;&#179;           > F0 69 AE 94 B3 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B394AE1010, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001B394AE6010, 16 bytes long.
 Data: <8i&#174;&#148;&#179;           > 38 69 AE 94 B3 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B394AE58E0, 16 bytes long.
 Data: < i&#174;&#148;&#179;           > 10 69 AE 94 B3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B394AE64C0, 16 bytes long.
 Data: <&#232;h&#174;&#148;&#179;           > E8 68 AE 94 B3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B394AE66A0, 16 bytes long.
 Data: <&#192;h&#174;&#148;&#179;           > C0 68 AE 94 B3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B394AE6420, 16 bytes long.
 Data: < h&#174;&#148;&#179;           > 98 68 AE 94 B3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B394AE5CF0, 16 bytes long.
 Data: <ph&#174;&#148;&#179;           > 70 68 AE 94 B3 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B394AE6330, 16 bytes long.
 Data: <`N&#174;&#148;&#179;           > 60 4E AE 94 B3 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B394AE4E60, 40 bytes long.
 Data: <0c&#174;&#148;&#179;   0&#154;r&#150;&#179;   > 30 63 AE 94 B3 01 00 00 30 9A 72 96 B3 01 00 00 
{261} normal block at 0x000001B394AE5AC0, 16 bytes long.
 Data: <Ph&#174;&#148;&#179;           > 50 68 AE 94 B3 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B394AE6060, 16 bytes long.
 Data: <(h&#174;&#148;&#179;           > 28 68 AE 94 B3 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B394AE0E30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001B394AE66F0, 16 bytes long.
 Data: < h&#174;&#148;&#179;           > 00 68 AE 94 B3 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001B394AE6800, 992 bytes long.
 Data: <&#240;f&#174;&#148;&#179;   0 &#174;&#148;&#179;   > F0 66 AE 94 B3 01 00 00 30 0E AE 94 B3 01 00 00 
{93} normal block at 0x000001B394AE0D70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001B394ADD6E0, 16 bytes long.
 Data: < M&#174;&#148;&#179;           > 80 4D AE 94 B3 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001B394AE4D80, 40 bytes long.
 Data: <&#224;&#214;&#173;&#148;&#179;   p &#174;&#148;&#179;   > E0 D6 AD 94 B3 01 00 00 70 0D AE 94 B3 01 00 00 
{70} normal block at 0x000001B394ADD8C0, 16 bytes long.
 Data: < &#234;&#227;&#135;&#247;           > 80 EA E3 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B394ADDB90, 16 bytes long.
 Data: <@&#233;&#227;&#135;&#247;           > 40 E9 E3 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B394ADDE60, 16 bytes long.
 Data: <&#248;W&#224;&#135;&#247;           > F8 57 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B394ADD780, 16 bytes long.
 Data: <&#216;W&#224;&#135;&#247;           > D8 57 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B394ADD640, 16 bytes long.
 Data: <P &#224;&#135;&#247;           > 50 04 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B394ADDA50, 16 bytes long.
 Data: <0 &#224;&#135;&#247;           > 30 04 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B394ADDD20, 16 bytes long.
 Data: <&#224; &#224;&#135;&#247;           > E0 02 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B394ADDC80, 16 bytes long.
 Data: <  &#224;&#135;&#247;           > 10 04 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B394ADDDC0, 16 bytes long.
 Data: <p &#224;&#135;&#247;           > 70 04 E0 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B394ADDEB0, 16 bytes long.
 Data: < &#192;&#222;&#135;&#247;           > 18 C0 DE 87 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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