Task 38607254

Name CDK2_A12_A10_r0_3-QUICO_ATM_GAFF2_NAGL_CDK2-0-6-RND2209_2
Workunit 31560801
Created 14 Apr 2026, 9:00:40 UTC
Sent 14 Apr 2026, 9:00:59 UTC
Report deadline 19 Apr 2026, 9:00:59 UTC
Received 14 Apr 2026, 17:59:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651090
Run time 5 hours 27 min 32 sec
CPU time 5 hours 27 min 32 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,343.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 838.46 MB
Peak swap size 24.97 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:57:12 (27152): wrapper (7.9.26016): starting
14:57:12 (27152): 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
14:57:14 (27152): Library/usr/bin/tar.exe exited; CPU time 0.015625
14:57:14 (27152): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
WARNING: Retrying (Retry(total=4, connect=None, read=None, redirect=None, status=None)) after connection broken by 'NewConnectionError('<pip._vendor.urllib3.connection.HTTPSConnection object at 0x000002581FE9BF10>: Failed to establish a new connection: [Errno 11001] getaddrinfo failed')': /simple/pyaml/
WARNING: Retrying (Retry(total=3, connect=None, read=None, redirect=None, status=None)) after connection broken by 'NewConnectionError('<pip._vendor.urllib3.connection.HTTPSConnection object at 0x000002581FEACA50>: Failed to establish a new connection: [Errno 11001] getaddrinfo failed')': /simple/pyaml/
WARNING: Retrying (Retry(total=2, connect=None, read=None, redirect=None, status=None)) after connection broken by 'NewConnectionError('<pip._vendor.urllib3.connection.HTTPSConnection object at 0x000002581FEAD050>: Failed to establish a new connection: [Errno 11001] getaddrinfo failed')': /simple/pyaml/
WARNING: Retrying (Retry(total=1, connect=None, read=None, redirect=None, status=None)) after connection broken by 'NewConnectionError('<pip._vendor.urllib3.connection.HTTPSConnection object at 0x000002581FEAD9D0>: Failed to establish a new connection: [Errno 11001] getaddrinfo failed')': /simple/pyaml/
WARNING: Retrying (Retry(total=0, connect=None, read=None, redirect=None, status=None)) after connection broken by 'NewConnectionError('<pip._vendor.urllib3.connection.HTTPSConnection object at 0x000002581FEAE350>: Failed to establish a new connection: [Errno 11001] getaddrinfo failed')': /simple/pyaml/
  WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\2\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\2\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
19:57:32 (27152): C:/Windows/system32/cmd.exe exited; CPU time 19652.468750
19:57:32 (27152): 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: 366128949 bytes.
Dumping objects ->
{3835233} normal block at 0x000002574F427100, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835222} normal block at 0x000002574F427410, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x000002574D3071D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835200} normal block at 0x000002574D3072B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835189} normal block at 0x000002574D307390, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835158} normal block at 0x000002574F397920, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835147} normal block at 0x000002574F3B0920, 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) : {3835144} normal block at 0x000002574D2FF8A0, 8 bytes long.
 Data: <  &#159;MW   > 00 00 9F 4D 57 02 00 00 
{3834547} normal block at 0x000002574F3B0A80, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833969} normal block at 0x000002574D2FFE90, 8 bytes long.
 Data: < {?OW   > 90 7B 3F 4F 57 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000002574D2F1840, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000002574D2F25D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x000002574D308680, 16 bytes long.
 Data: < &#139;0MW           > 08 8B 30 4D 57 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002574D308630, 16 bytes long.
 Data: <&#224;&#138;0MW           > E0 8A 30 4D 57 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002574D301850, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x000002574D307960, 16 bytes long.
 Data: <&#184;&#138;0MW           > B8 8A 30 4D 57 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002574D3084A0, 16 bytes long.
 Data: < &#138;0MW           > 90 8A 30 4D 57 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002574D308400, 16 bytes long.
 Data: <h&#138;0MW           > 68 8A 30 4D 57 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002574D3083B0, 16 bytes long.
 Data: <@&#138;0MW           > 40 8A 30 4D 57 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002574D307240, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x000002574D308590, 16 bytes long.
 Data: <h+/MW           > 68 2B 2F 4D 57 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002574D3017F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x000002574D3082C0, 16 bytes long.
 Data: <@+/MW           > 40 2B 2F 4D 57 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002574D307B40, 16 bytes long.
 Data: < +/MW           > 18 2B 2F 4D 57 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002574D308220, 16 bytes long.
 Data: <&#240;*/MW           > F0 2A 2F 4D 57 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002574D307870, 16 bytes long.
 Data: <&#200;*/MW           > C8 2A 2F 4D 57 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002574D308180, 16 bytes long.
 Data: <&#160;*/MW           > A0 2A 2F 4D 57 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002574D308040, 16 bytes long.
 Data: <x*/MW           > 78 2A 2F 4D 57 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002574D301EB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x000002574D308310, 16 bytes long.
 Data: <P*/MW           > 50 2A 2F 4D 57 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002574D2F2A50, 320 bytes long.
 Data: < &#131;0MW   &#176; 0MW   > 10 83 30 4D 57 02 00 00 B0 1E 30 4D 57 02 00 00 
{280} normal block at 0x000002574D307FF0, 16 bytes long.
 Data: < &#138;0MW           > 20 8A 30 4D 57 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002574D308270, 16 bytes long.
 Data: <&#248;&#137;0MW           > F8 89 30 4D 57 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002574D3020F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x000002574D307E60, 16 bytes long.
 Data: <&#208;&#137;0MW           > D0 89 30 4D 57 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002574D301670, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x000002574D3084F0, 16 bytes long.
 Data: < &#137;0MW           > 18 89 30 4D 57 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002574D308540, 16 bytes long.
 Data: <&#240; 0MW           > F0 88 30 4D 57 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002574D307C30, 16 bytes long.
 Data: <&#200; 0MW           > C8 88 30 4D 57 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002574D307DC0, 16 bytes long.
 Data: <&#160; 0MW           > A0 88 30 4D 57 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002574D308450, 16 bytes long.
 Data: <x 0MW           > 78 88 30 4D 57 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002574D307C80, 16 bytes long.
 Data: <P 0MW           > 50 88 30 4D 57 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002574D307D70, 16 bytes long.
 Data: <&#160;o0MW           > A0 6F 30 4D 57 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002574D306FA0, 40 bytes long.
 Data: <p}0MW    y9OW   > 70 7D 30 4D 57 02 00 00 20 79 39 4F 57 02 00 00 
{266} normal block at 0x000002574D307910, 16 bytes long.
 Data: <0 0MW           > 30 88 30 4D 57 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002574D307D20, 16 bytes long.
 Data: <  0MW           > 08 88 30 4D 57 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002574D301970, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x000002574D307820, 16 bytes long.
 Data: <&#224;&#135;0MW           > E0 87 30 4D 57 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002574D3087E0, 992 bytes long.
 Data: < x0MW   p 0MW   > 20 78 30 4D 57 02 00 00 70 19 30 4D 57 02 00 00 
{98} normal block at 0x000002574D301D30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x000002574D300070, 16 bytes long.
 Data: <p&#212;.MW           > 70 D4 2E 4D 57 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000002574D2ED470, 40 bytes long.
 Data: <p 0MW   0 0MW   > 70 00 30 4D 57 02 00 00 30 1D 30 4D 57 02 00 00 
{75} normal block at 0x000002574D2FFF80, 16 bytes long.
 Data: < &#234;&#146; &#247;           > 80 EA 92 06 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000002574D2FF530, 16 bytes long.
 Data: <@&#233;&#146; &#247;           > 40 E9 92 06 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002574D2FF620, 16 bytes long.
 Data: <&#248;W  &#247;           > F8 57 8F 06 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002574D2FFAD0, 16 bytes long.
 Data: <&#216;W  &#247;           > D8 57 8F 06 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002574D2FF350, 16 bytes long.
 Data: <P   &#247;           > 50 04 8F 06 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002574D2FFDA0, 16 bytes long.
 Data: <0   &#247;           > 30 04 8F 06 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002574D3000C0, 16 bytes long.
 Data: <&#224;   &#247;           > E0 02 8F 06 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002574D2FF8F0, 16 bytes long.
 Data: <    &#247;           > 10 04 8F 06 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002574D2FFC10, 16 bytes long.
 Data: <p   &#247;           > 70 04 8F 06 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002574D2FF440, 16 bytes long.
 Data: < &#192;  &#247;           > 18 C0 8D 06 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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