Task 38627566

Name cdk8_A24_A01_r0_5-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND4754_2
Workunit 31577362
Created 24 Apr 2026, 12:19:58 UTC
Sent 24 Apr 2026, 12:20:32 UTC
Report deadline 29 Apr 2026, 12:20:32 UTC
Received 24 Apr 2026, 17:22:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652202
Run time 3 hours 37 min 17 sec
CPU time 3 hours 37 min 17 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 85,040.15 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 974.72 MB
Peak swap size 13.55 GB
Peak disk usage 3.17 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
14:49:28 (191640): wrapper (7.9.26016): starting
14:49:28 (191640): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A01_0.pdb
QB_A24_A01_0.xml
QB_A24_A01.inpcrd
QB_A24_A01_input.yaml
QB_A24_A01.pdb
QB_A24_A01.prmtop
QB_A24_A01_sys.xml
run.bat
run.sh
14:49:29 (191640): Library/usr/bin/tar.exe exited; CPU time 0.015625
14:49:29 (191640): 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\0\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\0\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
18:21:24 (191640): C:/Windows/system32/cmd.exe exited; CPU time 13037.515625
18:21:24 (191640): called boinc_finish(0)
0 bytes in 0 Free Blocks.
606 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: 200481619 bytes.
Dumping objects ->
{3835658} normal block at 0x0000021D0E9EFCE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835647} normal block at 0x0000021D0CCC4E40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835636} normal block at 0x0000021D0CCC4BA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835625} normal block at 0x0000021D0CCC4C80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835614} normal block at 0x0000021D0CCC4A50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835583} normal block at 0x0000021D0EA68BC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835572} normal block at 0x0000021D0CD99330, 175 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) : {3835569} normal block at 0x0000021D0CCBD7A0, 8 bytes long.
 Data: <        > 00 00 0C 0D 1D 02 00 00 
{3834740} normal block at 0x0000021D0CD99510, 175 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x0000021D0CCBD0C0, 8 bytes long.
 Data: <`&#215;&#202;     > 60 D7 CA 0C 1D 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000021D0CCB0F20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000021D0CCB1C50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000021D0CCC54A0, 16 bytes long.
 Data: < g&#204;             > 88 67 CC 0C 1D 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000021D0CCC5A90, 16 bytes long.
 Data: <`g&#204;             > 60 67 CC 0C 1D 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021D0CCC13F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000021D0CCC6030, 16 bytes long.
 Data: <8g&#204;             > 38 67 CC 0C 1D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021D0CCC5FE0, 16 bytes long.
 Data: < g&#204;             > 10 67 CC 0C 1D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021D0CCC59F0, 16 bytes long.
 Data: <&#232;f&#204;             > E8 66 CC 0C 1D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021D0CCC5630, 16 bytes long.
 Data: <&#192;f&#204;             > C0 66 CC 0C 1D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021D0CCC4CF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000021D0CCC63A0, 16 bytes long.
 Data: <  &#204;             > 98 08 CC 0C 1D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021D0CCC1210, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000021D0CCC5E50, 16 bytes long.
 Data: <p &#204;             > 70 08 CC 0C 1D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021D0CCC5860, 16 bytes long.
 Data: <H &#204;             > 48 08 CC 0C 1D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021D0CCC5E00, 16 bytes long.
 Data: <  &#204;             > 20 08 CC 0C 1D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021D0CCC59A0, 16 bytes long.
 Data: <&#248; &#204;             > F8 07 CC 0C 1D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021D0CCC5EF0, 16 bytes long.
 Data: <&#208; &#204;             > D0 07 CC 0C 1D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021D0CCC58B0, 16 bytes long.
 Data: <&#168; &#204;             > A8 07 CC 0C 1D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021D0CCC0C10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000021D0CCC5900, 16 bytes long.
 Data: <  &#204;             > 80 07 CC 0C 1D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021D0CCC0780, 320 bytes long.
 Data: < Y&#204;       &#204;     > 00 59 CC 0C 1D 02 00 00 10 0C CC 0C 1D 02 00 00 
{277} normal block at 0x0000021D0CCC6260, 16 bytes long.
 Data: <&#160;f&#204;             > A0 66 CC 0C 1D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021D0CCC5DB0, 16 bytes long.
 Data: <xf&#204;             > 78 66 CC 0C 1D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021D0CCC1870, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000021D0CCC63F0, 16 bytes long.
 Data: <Pf&#204;             > 50 66 CC 0C 1D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021D0CCC10F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000021D0CCC5D60, 16 bytes long.
 Data: < e&#204;             > 98 65 CC 0C 1D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021D0CCC54F0, 16 bytes long.
 Data: <pe&#204;             > 70 65 CC 0C 1D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021D0CCC55E0, 16 bytes long.
 Data: <He&#204;             > 48 65 CC 0C 1D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021D0CCC5540, 16 bytes long.
 Data: < e&#204;             > 20 65 CC 0C 1D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021D0CCC57C0, 16 bytes long.
 Data: <&#248;d&#204;             > F8 64 CC 0C 1D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021D0CCC5950, 16 bytes long.
 Data: <&#208;d&#204;             > D0 64 CC 0C 1D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021D0CCC6350, 16 bytes long.
 Data: <&#192;J&#204;             > C0 4A CC 0C 1D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021D0CCC4AC0, 40 bytes long.
 Data: <Pc&#204;     &#192;&#139;&#166;     > 50 63 CC 0C 1D 02 00 00 C0 8B A6 0E 1D 02 00 00 
{263} normal block at 0x0000021D0CCC6080, 16 bytes long.
 Data: <&#176;d&#204;             > B0 64 CC 0C 1D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021D0CCC5CC0, 16 bytes long.
 Data: < d&#204;             > 88 64 CC 0C 1D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021D0CCC0EB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000021D0CCC5590, 16 bytes long.
 Data: <`d&#204;             > 60 64 CC 0C 1D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021D0CCC6460, 992 bytes long.
 Data: < U&#204;     &#176; &#204;     > 90 55 CC 0C 1D 02 00 00 B0 0E CC 0C 1D 02 00 00 
{95} normal block at 0x0000021D0CCC1030, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000021D0CCBDAC0, 16 bytes long.
 Data: <&#192;&#210;&#202;             > C0 D2 CA 0C 1D 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000021D0CCAD2C0, 40 bytes long.
 Data: <&#192;&#218;&#203;     0 &#204;     > C0 DA CB 0C 1D 02 00 00 30 10 CC 0C 1D 02 00 00 
{72} normal block at 0x0000021D0CCBDBB0, 16 bytes long.
 Data: < &#234;&#211;&#190;&#246;           > 80 EA D3 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000021D0CCBD340, 16 bytes long.
 Data: <@&#233;&#211;&#190;&#246;           > 40 E9 D3 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000021D0CCBDCF0, 16 bytes long.
 Data: <&#248;W&#208;&#190;&#246;           > F8 57 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000021D0CCBD1B0, 16 bytes long.
 Data: <&#216;W&#208;&#190;&#246;           > D8 57 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021D0CCBD980, 16 bytes long.
 Data: <P &#208;&#190;&#246;           > 50 04 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021D0CCBDF20, 16 bytes long.
 Data: <0 &#208;&#190;&#246;           > 30 04 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021D0CCBDED0, 16 bytes long.
 Data: <&#224; &#208;&#190;&#246;           > E0 02 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021D0CCBDA70, 16 bytes long.
 Data: <  &#208;&#190;&#246;           > 10 04 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021D0CCBD660, 16 bytes long.
 Data: <p &#208;&#190;&#246;           > 70 04 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021D0CCBD9D0, 16 bytes long.
 Data: < &#192;&#206;&#190;&#246;           > 18 C0 CE BE F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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