Task 38642905

Name cdk8_A21_A18_r0_1-QUICO_ATM_GAFF2_NAGL_cdk8-1-6-RND7143_0
Workunit 31589536
Created 7 May 2026, 6:26:42 UTC
Sent 7 May 2026, 6:26:45 UTC
Report deadline 12 May 2026, 6:26:45 UTC
Received 7 May 2026, 21:40:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629467
Run time 15 hours 11 min 43 sec
CPU time 14 hours 23 min 34 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 8,190.43 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 919.34 MB
Peak swap size 5.56 GB
Peak disk usage 3.27 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
23:31:27 (27132): wrapper (7.9.26016): starting
23:31:27 (27132): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A18_0.pdb
QB_A21_A18_0.xml
QB_A21_A18.inpcrd
QB_A21_A18_input.yaml
QB_A21_A18.pdb
QB_A21_A18.prmtop
QB_A21_A18_sys.xml
run.bat
run.sh
23:31:31 (27132): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:31:31 (27132): 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\12\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\12\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
14:40:15 (27132): C:/Windows/system32/cmd.exe exited; CPU time 51814.218750
14:40:15 (27132): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 859886293 bytes.
Dumping objects ->
{3835228} normal block at 0x00000235EF5ED2A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835217} normal block at 0x00000235ED974D10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x00000235ED974B50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835195} normal block at 0x00000235ED974AE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x00000235ED974A70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835153} normal block at 0x00000235EF636FD0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835142} normal block at 0x00000235ED9DA690, 141 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) : {3835139} normal block at 0x00000235ED96DB80, 8 bytes long.
 Data: <  &#220;&#237;5   > 00 00 DC ED 35 02 00 00 
{3834539} normal block at 0x00000235ED9D9F40, 141 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 0x00000235ED96D540, 8 bytes long.
 Data: <P&#217;&#149;&#237;5   > 50 D9 95 ED 35 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000235ED971600, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000235ED95EF90, 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 0x00000235ED9759D0, 16 bytes long.
 Data: <&#248;h&#151;&#237;5           > F8 68 97 ED 35 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000235ED975660, 16 bytes long.
 Data: <&#208;h&#151;&#237;5           > D0 68 97 ED 35 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000235ED96FA90, 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 0x00000235ED975980, 16 bytes long.
 Data: <&#168;h&#151;&#237;5           > A8 68 97 ED 35 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000235ED976100, 16 bytes long.
 Data: < h&#151;&#237;5           > 80 68 97 ED 35 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000235ED9764C0, 16 bytes long.
 Data: <Xh&#151;&#237;5           > 58 68 97 ED 35 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000235ED976380, 16 bytes long.
 Data: <0h&#151;&#237;5           > 30 68 97 ED 35 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000235ED974BC0, 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 0x00000235ED975CA0, 16 bytes long.
 Data: <X &#150;&#237;5           > 58 0A 96 ED 35 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000235ED96EE30, 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 0x00000235ED9758E0, 16 bytes long.
 Data: <0 &#150;&#237;5           > 30 0A 96 ED 35 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000235ED976510, 16 bytes long.
 Data: <  &#150;&#237;5           > 08 0A 96 ED 35 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000235ED9763D0, 16 bytes long.
 Data: <&#224;	&#150;&#237;5           > E0 09 96 ED 35 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000235ED9761A0, 16 bytes long.
 Data: <&#184;	&#150;&#237;5           > B8 09 96 ED 35 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000235ED976420, 16 bytes long.
 Data: < 	&#150;&#237;5           > 90 09 96 ED 35 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000235ED975930, 16 bytes long.
 Data: <h	&#150;&#237;5           > 68 09 96 ED 35 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000235ED96F910, 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 0x00000235ED975840, 16 bytes long.
 Data: <@	&#150;&#237;5           > 40 09 96 ED 35 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000235ED960940, 320 bytes long.
 Data: <@X&#151;&#237;5    &#249;&#150;&#237;5   > 40 58 97 ED 35 02 00 00 10 F9 96 ED 35 02 00 00 
{274} normal block at 0x00000235ED976240, 16 bytes long.
 Data: < h&#151;&#237;5           > 10 68 97 ED 35 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000235ED976560, 16 bytes long.
 Data: <&#232;g&#151;&#237;5           > E8 67 97 ED 35 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000235ED96F7F0, 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 0x00000235ED975890, 16 bytes long.
 Data: <&#192;g&#151;&#237;5           > C0 67 97 ED 35 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000235ED96F970, 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 0x00000235ED975A70, 16 bytes long.
 Data: < g&#151;&#237;5           > 08 67 97 ED 35 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000235ED975B10, 16 bytes long.
 Data: <&#224;f&#151;&#237;5           > E0 66 97 ED 35 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000235ED975700, 16 bytes long.
 Data: <&#184;f&#151;&#237;5           > B8 66 97 ED 35 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000235ED976470, 16 bytes long.
 Data: < f&#151;&#237;5           > 90 66 97 ED 35 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000235ED9757F0, 16 bytes long.
 Data: <hf&#151;&#237;5           > 68 66 97 ED 35 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000235ED975DE0, 16 bytes long.
 Data: <@f&#151;&#237;5           > 40 66 97 ED 35 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000235ED975F70, 16 bytes long.
 Data: <@O&#151;&#237;5           > 40 4F 97 ED 35 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000235ED974F40, 40 bytes long.
 Data: <p_&#151;&#237;5   &#208;oc&#239;5   > 70 5F 97 ED 35 02 00 00 D0 6F 63 EF 35 02 00 00 
{260} normal block at 0x00000235ED975750, 16 bytes long.
 Data: < f&#151;&#237;5           > 20 66 97 ED 35 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000235ED975D40, 16 bytes long.
 Data: <&#248;e&#151;&#237;5           > F8 65 97 ED 35 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000235ED96F790, 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 0x00000235ED975610, 16 bytes long.
 Data: <&#208;e&#151;&#237;5           > D0 65 97 ED 35 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000235ED9765D0, 992 bytes long.
 Data: < V&#151;&#237;5    &#247;&#150;&#237;5   > 10 56 97 ED 35 02 00 00 90 F7 96 ED 35 02 00 00 
{92} normal block at 0x00000235ED96F670, 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 0x00000235ED96D7C0, 16 bytes long.
 Data: <p&#234;&#150;&#237;5           > 70 EA 96 ED 35 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000235ED96EA70, 40 bytes long.
 Data: <&#192;&#215;&#150;&#237;5   p&#246;&#150;&#237;5   > C0 D7 96 ED 35 02 00 00 70 F6 96 ED 35 02 00 00 
{69} normal block at 0x00000235ED96D950, 16 bytes long.
 Data: < &#234;u&#231;&#246;           > 80 EA 75 E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000235ED96DEF0, 16 bytes long.
 Data: <@&#233;u&#231;&#246;           > 40 E9 75 E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000235ED96DE00, 16 bytes long.
 Data: <&#248;Wr&#231;&#246;           > F8 57 72 E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000235ED96DF40, 16 bytes long.
 Data: <&#216;Wr&#231;&#246;           > D8 57 72 E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000235ED96D270, 16 bytes long.
 Data: <P r&#231;&#246;           > 50 04 72 E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000235ED96DC70, 16 bytes long.
 Data: <0 r&#231;&#246;           > 30 04 72 E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000235ED96E080, 16 bytes long.
 Data: <&#224; r&#231;&#246;           > E0 02 72 E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000235ED96D310, 16 bytes long.
 Data: <  r&#231;&#246;           > 10 04 72 E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000235ED96DC20, 16 bytes long.
 Data: <p r&#231;&#246;           > 70 04 72 E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000235ED96DA90, 16 bytes long.
 Data: < &#192;p&#231;&#246;           > 18 C0 70 E7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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