Task 38625068

Name cdk8_A31_A17_r0_3-QUICO_ATM_OpenFF23_NAGL_cdk8-0-6-RND6134_1
Workunit 31575363
Created 23 Apr 2026, 9:02:26 UTC
Sent 23 Apr 2026, 9:02:38 UTC
Report deadline 28 Apr 2026, 9:02:38 UTC
Received 23 Apr 2026, 20:50:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648534
Run time 3 hours 54 min 57 sec
CPU time 3 hours 54 min 57 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 56,779.57 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 975.54 MB
Peak swap size 8.90 GB
Peak disk usage 3.18 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:56:06 (8200): wrapper (7.9.26016): starting
18:56:06 (8200): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A17_0.pdb
QB_A31_A17_0.xml
QB_A31_A17.inpcrd
QB_A31_A17_input.yaml
QB_A31_A17.pdb
QB_A31_A17.prmtop
QB_A31_A17_sys.xml
run.bat
run.sh
18:56:07 (8200): Library/usr/bin/tar.exe exited; CPU time 0.015625
18:56:07 (8200): 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\3\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\3\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
22:49:45 (8200): C:/Windows/system32/cmd.exe exited; CPU time 14097.546875
22:49:45 (8200): 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: 217835963 bytes.
Dumping objects ->
{3835243} normal block at 0x000001B9AF0297F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x000001B9AF029860, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835221} normal block at 0x000001B9AF02A120, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835210} normal block at 0x000001B9AF02A190, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835199} normal block at 0x000001B9AF029400, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835168} normal block at 0x000001B9AEFC82D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835157} normal block at 0x000001B9AEFEF010, 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) : {3835154} normal block at 0x000001B9AD1BD230, 8 bytes long.
 Data: <  t&#173;&#185;   > 00 00 74 AD B9 01 00 00 
{3834547} normal block at 0x000001B9AEFEE250, 102 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 0x000001B9AD1BDE60, 8 bytes long.
 Data: < &#194; &#173;&#185;   > 80 C2 1A AD B9 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001B9AD1B07F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001B9AD1B2810, 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 0x000001B9AD1C5830, 16 bytes long.
 Data: < k &#173;&#185;           > 18 6B 1C AD B9 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001B9AD1C5AB0, 16 bytes long.
 Data: <&#240;j &#173;&#185;           > F0 6A 1C AD B9 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001B9AD1C0FD0, 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 0x000001B9AD1C6230, 16 bytes long.
 Data: <&#200;j &#173;&#185;           > C8 6A 1C AD B9 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B9AD1C5A60, 16 bytes long.
 Data: <&#160;j &#173;&#185;           > A0 6A 1C AD B9 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B9AD1C6500, 16 bytes long.
 Data: <xj &#173;&#185;           > 78 6A 1C AD B9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B9AD1C6140, 16 bytes long.
 Data: <Pj &#173;&#185;           > 50 6A 1C AD B9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B9AD1C4440, 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 0x000001B9AD1C6370, 16 bytes long.
 Data: < &#248; &#173;&#185;           > 08 F8 1A AD B9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B9AD1C1870, 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 0x000001B9AD1C58D0, 16 bytes long.
 Data: <&#224;&#247; &#173;&#185;           > E0 F7 1A AD B9 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B9AD1C5D30, 16 bytes long.
 Data: <&#184;&#247; &#173;&#185;           > B8 F7 1A AD B9 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B9AD1C5C40, 16 bytes long.
 Data: < &#247; &#173;&#185;           > 90 F7 1A AD B9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B9AD1C6320, 16 bytes long.
 Data: <h&#247; &#173;&#185;           > 68 F7 1A AD B9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B9AD1C5BA0, 16 bytes long.
 Data: <@&#247; &#173;&#185;           > 40 F7 1A AD B9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B9AD1C60F0, 16 bytes long.
 Data: < &#247; &#173;&#185;           > 18 F7 1A AD B9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B9AD1C1930, 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 0x000001B9AD1C5B00, 16 bytes long.
 Data: <&#240;&#246; &#173;&#185;           > F0 F6 1A AD B9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B9AD1AF6F0, 320 bytes long.
 Data: < [ &#173;&#185;   0  &#173;&#185;   > 00 5B 1C AD B9 01 00 00 30 19 1C AD B9 01 00 00 
{277} normal block at 0x000001B9AD1C6000, 16 bytes long.
 Data: <0j &#173;&#185;           > 30 6A 1C AD B9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B9AD1C5DD0, 16 bytes long.
 Data: < j &#173;&#185;           > 08 6A 1C AD B9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B9AD1C0D90, 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 0x000001B9AD1C6050, 16 bytes long.
 Data: <&#224;i &#173;&#185;           > E0 69 1C AD B9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B9AD1C15D0, 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 0x000001B9AD1C5CE0, 16 bytes long.
 Data: <(i &#173;&#185;           > 28 69 1C AD B9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B9AD1C6640, 16 bytes long.
 Data: < i &#173;&#185;           > 00 69 1C AD B9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B9AD1C5970, 16 bytes long.
 Data: <&#216;h &#173;&#185;           > D8 68 1C AD B9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B9AD1C5B50, 16 bytes long.
 Data: <&#176;h &#173;&#185;           > B0 68 1C AD B9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B9AD1C5FB0, 16 bytes long.
 Data: < h &#173;&#185;           > 88 68 1C AD B9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B9AD1C60A0, 16 bytes long.
 Data: <`h &#173;&#185;           > 60 68 1C AD B9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B9AD1C65F0, 16 bytes long.
 Data: <&#192;@ &#173;&#185;           > C0 40 1C AD B9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B9AD1C40C0, 40 bytes long.
 Data: <&#240;e &#173;&#185;   &#208;&#130;&#252;&#174;&#185;   > F0 65 1C AD B9 01 00 00 D0 82 FC AE B9 01 00 00 
{263} normal block at 0x000001B9AD1C5EC0, 16 bytes long.
 Data: <@h &#173;&#185;           > 40 68 1C AD B9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B9AD1C6780, 16 bytes long.
 Data: < h &#173;&#185;           > 18 68 1C AD B9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B9AD1C1750, 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 0x000001B9AD1C5F10, 16 bytes long.
 Data: <&#240;g &#173;&#185;           > F0 67 1C AD B9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B9AD1C67F0, 992 bytes long.
 Data: < _ &#173;&#185;   P  &#173;&#185;   > 10 5F 1C AD B9 01 00 00 50 17 1C AD B9 01 00 00 
{95} normal block at 0x000001B9AD1C0BB0, 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 0x000001B9AD1BD8C0, 16 bytes long.
 Data: <P@ &#173;&#185;           > 50 40 1C AD B9 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001B9AD1C4050, 40 bytes long.
 Data: <&#192;&#216; &#173;&#185;   &#176;  &#173;&#185;   > C0 D8 1B AD B9 01 00 00 B0 0B 1C AD B9 01 00 00 
{72} normal block at 0x000001B9AD1BDC30, 16 bytes long.
 Data: < &#234;&#162; &#246;           > 80 EA A2 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001B9AD1BD5A0, 16 bytes long.
 Data: <@&#233;&#162; &#246;           > 40 E9 A2 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001B9AD1BD640, 16 bytes long.
 Data: <&#248;W&#159; &#246;           > F8 57 9F 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B9AD1BD960, 16 bytes long.
 Data: <&#216;W&#159; &#246;           > D8 57 9F 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B9AD1BDE10, 16 bytes long.
 Data: <P &#159; &#246;           > 50 04 9F 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B9AD1BDEB0, 16 bytes long.
 Data: <0 &#159; &#246;           > 30 04 9F 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B9AD1BDD20, 16 bytes long.
 Data: <&#224; &#159; &#246;           > E0 02 9F 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B9AD1BD5F0, 16 bytes long.
 Data: <  &#159; &#246;           > 10 04 9F 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B9AD1BD500, 16 bytes long.
 Data: <p &#159; &#246;           > 70 04 9F 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B9AD1BDD70, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 9D 8D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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