Task 38624918

Name cdk8_A16_A14_r0_4-QUICO_ATM_OpenFF23_NAGL_cdk8-0-6-RND5390_0
Workunit 31575251
Created 23 Apr 2026, 8:46:19 UTC
Sent 23 Apr 2026, 8:46:30 UTC
Report deadline 28 Apr 2026, 8:46:30 UTC
Received 23 Apr 2026, 15:33:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651352
Run time 3 hours 35 min 12 sec
CPU time 3 hours 16 min 42 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 86,025.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 969.21 MB
Peak swap size 13.51 GB
Peak disk usage 3.18 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
13:58:34 (24032): wrapper (7.9.26016): starting
13:58:34 (24032): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A14_0.pdb
QB_A16_A14_0.xml
QB_A16_A14.inpcrd
QB_A16_A14_input.yaml
QB_A16_A14.pdb
QB_A16_A14.prmtop
QB_A16_A14_sys.xml
run.bat
run.sh
13:58:35 (24032): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:58:35 (24032): 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
17:33:16 (24032): C:/Windows/system32/cmd.exe exited; CPU time 11802.437500
17:33:16 (24032): 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: 186599181 bytes.
Dumping objects ->
{3835220} normal block at 0x000001A1C0549390, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835209} normal block at 0x000001A1C0548DE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835198} normal block at 0x000001A1C05496A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835187} normal block at 0x000001A1C0548980, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835176} normal block at 0x000001A1C05494E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835145} normal block at 0x000001A1C21F7600, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835134} normal block at 0x000001A1C220E260, 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) : {3835131} normal block at 0x000001A1C051DED0, 8 bytes long.
 Data: <  K&#192;&#161;   > 00 00 4B C0 A1 01 00 00 
{3834533} normal block at 0x000001A1C220ED60, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000001A1C051D8E0, 8 bytes long.
 Data: <p&#229;_&#192;&#161;   > 70 E5 5F C0 A1 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001A1C0510CD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001A1C0512340, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001A1C05262E0, 16 bytes long.
 Data: <&#184;gR&#192;&#161;           > B8 67 52 C0 A1 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A1C0525E30, 16 bytes long.
 Data: < gR&#192;&#161;           > 90 67 52 C0 A1 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A1C0520B60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001A1C0526100, 16 bytes long.
 Data: <hgR&#192;&#161;           > 68 67 52 C0 A1 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A1C0525DE0, 16 bytes long.
 Data: <@gR&#192;&#161;           > 40 67 52 C0 A1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A1C0525D90, 16 bytes long.
 Data: < gR&#192;&#161;           > 18 67 52 C0 A1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A1C0525D40, 16 bytes long.
 Data: <&#240;fR&#192;&#161;           > F0 66 52 C0 A1 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A1C0520840, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001A1C0525CA0, 16 bytes long.
 Data: <&#216; Q&#192;&#161;           > D8 07 51 C0 A1 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A1C05212E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001A1C0525C50, 16 bytes long.
 Data: <&#176; Q&#192;&#161;           > B0 07 51 C0 A1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A1C0526060, 16 bytes long.
 Data: <  Q&#192;&#161;           > 88 07 51 C0 A1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A1C0525B60, 16 bytes long.
 Data: <` Q&#192;&#161;           > 60 07 51 C0 A1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A1C0525C00, 16 bytes long.
 Data: <8 Q&#192;&#161;           > 38 07 51 C0 A1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A1C0525B10, 16 bytes long.
 Data: <  Q&#192;&#161;           > 10 07 51 C0 A1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A1C0526010, 16 bytes long.
 Data: <&#232; Q&#192;&#161;           > E8 06 51 C0 A1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A1C0521880, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001A1C0525F70, 16 bytes long.
 Data: <&#192; Q&#192;&#161;           > C0 06 51 C0 A1 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A1C05106C0, 320 bytes long.
 Data: <p_R&#192;&#161;     R&#192;&#161;   > 70 5F 52 C0 A1 01 00 00 80 18 52 C0 A1 01 00 00 
{273} normal block at 0x000001A1C05255C0, 16 bytes long.
 Data: <&#208;fR&#192;&#161;           > D0 66 52 C0 A1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A1C05256B0, 16 bytes long.
 Data: <&#168;fR&#192;&#161;           > A8 66 52 C0 A1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A1C0520E60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001A1C0525AC0, 16 bytes long.
 Data: < fR&#192;&#161;           > 80 66 52 C0 A1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A1C0521340, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001A1C0525A70, 16 bytes long.
 Data: <&#200;eR&#192;&#161;           > C8 65 52 C0 A1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A1C05254D0, 16 bytes long.
 Data: <&#160;eR&#192;&#161;           > A0 65 52 C0 A1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A1C0525FC0, 16 bytes long.
 Data: <xeR&#192;&#161;           > 78 65 52 C0 A1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A1C0525750, 16 bytes long.
 Data: <PeR&#192;&#161;           > 50 65 52 C0 A1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A1C0525A20, 16 bytes long.
 Data: <(eR&#192;&#161;           > 28 65 52 C0 A1 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A1C0525840, 16 bytes long.
 Data: < eR&#192;&#161;           > 00 65 52 C0 A1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A1C0525890, 16 bytes long.
 Data: <  R&#192;&#161;           > 80 06 52 C0 A1 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A1C0520680, 40 bytes long.
 Data: < XR&#192;&#161;    v &#194;&#161;   > 90 58 52 C0 A1 01 00 00 00 76 1F C2 A1 01 00 00 
{259} normal block at 0x000001A1C05259D0, 16 bytes long.
 Data: <&#224;dR&#192;&#161;           > E0 64 52 C0 A1 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A1C0525CF0, 16 bytes long.
 Data: <&#184;dR&#192;&#161;           > B8 64 52 C0 A1 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001A1C0521580, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001A1C0525980, 16 bytes long.
 Data: < dR&#192;&#161;           > 90 64 52 C0 A1 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001A1C0526490, 992 bytes long.
 Data: < YR&#192;&#161;     R&#192;&#161;   > 80 59 52 C0 A1 01 00 00 80 15 52 C0 A1 01 00 00 
{91} normal block at 0x000001A1C0520B00, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001A1C051D840, 16 bytes long.
 Data: <&#176; R&#192;&#161;           > B0 08 52 C0 A1 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001A1C05208B0, 40 bytes long.
 Data: <@&#216;Q&#192;&#161;     R&#192;&#161;   > 40 D8 51 C0 A1 01 00 00 00 0B 52 C0 A1 01 00 00 
{68} normal block at 0x000001A1C051D110, 16 bytes long.
 Data: < &#234; &#206;&#247;           > 80 EA 04 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A1C051D890, 16 bytes long.
 Data: <@&#233; &#206;&#247;           > 40 E9 04 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A1C051D7F0, 16 bytes long.
 Data: <&#248;W &#206;&#247;           > F8 57 01 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A1C051DC00, 16 bytes long.
 Data: <&#216;W &#206;&#247;           > D8 57 01 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A1C051DD90, 16 bytes long.
 Data: <P  &#206;&#247;           > 50 04 01 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A1C051DFC0, 16 bytes long.
 Data: <0  &#206;&#247;           > 30 04 01 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A1C051DBB0, 16 bytes long.
 Data: <&#224;  &#206;&#247;           > E0 02 01 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A1C051E010, 16 bytes long.
 Data: <   &#206;&#247;           > 10 04 01 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001A1C051DAC0, 16 bytes long.
 Data: <p  &#206;&#247;           > 70 04 01 CE F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001A1C051DD40, 16 bytes long.
 Data: < &#192;&#255;&#205;&#247;           > 18 C0 FF CD F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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