Task 38611164

Name CDK2_A12_A10_r0_1-QUICO_ATM_GAFF2_NAGL_CDK2-2-6-RND4807_0
Workunit 31563943
Created 15 Apr 2026, 16:45:27 UTC
Sent 15 Apr 2026, 16:45:31 UTC
Report deadline 20 Apr 2026, 16:45:31 UTC
Received 15 Apr 2026, 20:34:59 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638290
Run time 3 hours 49 min 28 sec
CPU time 3 hours 50 min 11 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 52,232.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 812.71 MB
Peak swap size 13.18 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:47:19 (17712): wrapper (7.9.26016): starting
12:47:19 (17712): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A10_0.pdb
QB_A12_A10_0.xml
QB_A12_A10.inpcrd
QB_A12_A10_input.yaml
QB_A12_A10.pdb
QB_A12_A10.prmtop
QB_A12_A10_sys.xml
run.bat
run.sh
12:47:20 (17712): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:47:20 (17712): 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\33\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\33\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
16:33:12 (17712): C:/Windows/system32/cmd.exe exited; CPU time 13811.000000
16:33:12 (17712): 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: 247801659 bytes.
Dumping objects ->
{3835266} normal block at 0x0000014E72F56630, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835255} normal block at 0x0000014E72F562B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835244} normal block at 0x0000014E72F560F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835233} normal block at 0x0000014E72F56080, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835222} normal block at 0x0000014E72F565C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835191} normal block at 0x0000014E74CFC730, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x0000014E72FAD3A0, 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) : {3835177} normal block at 0x0000014E72F4E900, 8 bytes long.
 Data: <  KsN   > 00 00 4B 73 4E 01 00 00 
{3834559} normal block at 0x0000014E72FAD6E0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x0000014E72F4DE10, 8 bytes long.
 Data: <`&#185;&#247;rN   > 60 B9 F7 72 4E 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000014E72F415A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000014E72F43290, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000014E72F56CF0, 16 bytes long.
 Data: <  &#245;rN           > 98 0D F5 72 4E 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000014E72F56CA0, 16 bytes long.
 Data: <p &#245;rN           > 70 0D F5 72 4E 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000014E72F514F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000014E72F56C50, 16 bytes long.
 Data: <H &#245;rN           > 48 0D F5 72 4E 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000014E72F57100, 16 bytes long.
 Data: <  &#245;rN           > 20 0D F5 72 4E 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000014E72F573D0, 16 bytes long.
 Data: <&#248; &#245;rN           > F8 0C F5 72 4E 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000014E72F57420, 16 bytes long.
 Data: <&#208; &#245;rN           > D0 0C F5 72 4E 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000014E72F56780, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000014E72F56C00, 16 bytes long.
 Data: <H#&#244;rN           > 48 23 F4 72 4E 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000014E72F515B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000014E72F56980, 16 bytes long.
 Data: < #&#244;rN           > 20 23 F4 72 4E 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000014E72F570B0, 16 bytes long.
 Data: <&#248;"&#244;rN           > F8 22 F4 72 4E 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000014E72F57600, 16 bytes long.
 Data: <&#208;"&#244;rN           > D0 22 F4 72 4E 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000014E72F572E0, 16 bytes long.
 Data: <&#168;"&#244;rN           > A8 22 F4 72 4E 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000014E72F576A0, 16 bytes long.
 Data: < "&#244;rN           > 80 22 F4 72 4E 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000014E72F576F0, 16 bytes long.
 Data: <X"&#244;rN           > 58 22 F4 72 4E 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000014E72F51970, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000014E72F56ED0, 16 bytes long.
 Data: <0"&#244;rN           > 30 22 F4 72 4E 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000014E72F42230, 320 bytes long.
 Data: <&#208;n&#245;rN   p &#245;rN   > D0 6E F5 72 4E 01 00 00 70 19 F5 72 4E 01 00 00 
{272} normal block at 0x0000014E72F56F70, 16 bytes long.
 Data: <&#176; &#245;rN           > B0 0C F5 72 4E 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000014E72F56BB0, 16 bytes long.
 Data: <  &#245;rN           > 88 0C F5 72 4E 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000014E72F52150, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000014E72F57060, 16 bytes long.
 Data: <` &#245;rN           > 60 0C F5 72 4E 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000014E72F513D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000014E72F57290, 16 bytes long.
 Data: <&#168; &#245;rN           > A8 0B F5 72 4E 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000014E72F575B0, 16 bytes long.
 Data: <  &#245;rN           > 80 0B F5 72 4E 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000014E72F568E0, 16 bytes long.
 Data: <X &#245;rN           > 58 0B F5 72 4E 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000014E72F57240, 16 bytes long.
 Data: <0 &#245;rN           > 30 0B F5 72 4E 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000014E72F56E80, 16 bytes long.
 Data: <  &#245;rN           > 08 0B F5 72 4E 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000014E72F57010, 16 bytes long.
 Data: <&#224; &#245;rN           > E0 0A F5 72 4E 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000014E72F56D40, 16 bytes long.
 Data: <&#160;f&#245;rN           > A0 66 F5 72 4E 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000014E72F566A0, 40 bytes long.
 Data: <@m&#245;rN   0&#199;&#207;tN   > 40 6D F5 72 4E 01 00 00 30 C7 CF 74 4E 01 00 00 
{258} normal block at 0x0000014E72F56DE0, 16 bytes long.
 Data: <&#192; &#245;rN           > C0 0A F5 72 4E 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000014E72F577E0, 16 bytes long.
 Data: <  &#245;rN           > 98 0A F5 72 4E 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000014E72F51910, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000014E72F56D90, 16 bytes long.
 Data: <p &#245;rN           > 70 0A F5 72 4E 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000014E72F50A70, 992 bytes long.
 Data: < m&#245;rN     &#245;rN   > 90 6D F5 72 4E 01 00 00 10 19 F5 72 4E 01 00 00 
{90} normal block at 0x0000014E72F51550, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000014E72F4DC80, 16 bytes long.
 Data: <&#192;h&#244;rN           > C0 68 F4 72 4E 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000014E72F468C0, 40 bytes long.
 Data: < &#220;&#244;rN   P &#245;rN   > 80 DC F4 72 4E 01 00 00 50 15 F5 72 4E 01 00 00 
{67} normal block at 0x0000014E72F4EA40, 16 bytes long.
 Data: < &#234;&#217;&#213;&#247;           > 80 EA D9 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000014E72F4E0E0, 16 bytes long.
 Data: <@&#233;&#217;&#213;&#247;           > 40 E9 D9 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000014E72F4E9A0, 16 bytes long.
 Data: <&#248;W&#214;&#213;&#247;           > F8 57 D6 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000014E72F4EAE0, 16 bytes long.
 Data: <&#216;W&#214;&#213;&#247;           > D8 57 D6 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000014E72F4E6D0, 16 bytes long.
 Data: <P &#214;&#213;&#247;           > 50 04 D6 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000014E72F4DEB0, 16 bytes long.
 Data: <0 &#214;&#213;&#247;           > 30 04 D6 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000014E72F4E3B0, 16 bytes long.
 Data: <&#224; &#214;&#213;&#247;           > E0 02 D6 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000014E72F4E5E0, 16 bytes long.
 Data: <  &#214;&#213;&#247;           > 10 04 D6 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000014E72F4DE60, 16 bytes long.
 Data: <p &#214;&#213;&#247;           > 70 04 D6 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000014E72F4E130, 16 bytes long.
 Data: < &#192;&#212;&#213;&#247;           > 18 C0 D4 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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