Task 38641394

Name cdk8_A05_A26_r0_5-QUICO_ATM_OpenFF23_NAGL_cdk8-2-6-RND2419_0
Workunit 31588576
Created 2 May 2026, 15:13:05 UTC
Sent 2 May 2026, 15:13:13 UTC
Report deadline 7 May 2026, 15:13:13 UTC
Received 3 May 2026, 3:10:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652185
Run time 4 hours 3 min
CPU time 4 hours 3 min
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,756.39 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 979.80 MB
Peak swap size 7.39 GB
Peak disk usage 3.27 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
01:08:44 (1700): wrapper (7.9.26016): starting
01:08:44 (1700): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A26_0.pdb
QB_A05_A26_0.xml
QB_A05_A26.inpcrd
QB_A05_A26_input.yaml
QB_A05_A26.pdb
QB_A05_A26.prmtop
QB_A05_A26_sys.xml
run.bat
run.sh
01:08:45 (1700): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:08:45 (1700): 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\1\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\1\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
05:09:41 (1700): C:/Windows/system32/cmd.exe exited; CPU time 14580.203125
05:09:41 (1700): 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: 207184717 bytes.
Dumping objects ->
{3835231} normal block at 0x000001C039C79240, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x000001C039C78E50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835209} normal block at 0x000001C039C79550, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835198} normal block at 0x000001C039C78980, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835187} normal block at 0x000001C039C787C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835156} normal block at 0x000001C03B927880, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835145} normal block at 0x000001C039CADA70, 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) : {3835142} normal block at 0x000001C039C4F820, 8 bytes long.
 Data: <  &#190;9&#192;   > 00 00 BE 39 C0 01 00 00 
{3834545} normal block at 0x000001C039CAD800, 141 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 0x000001C039C4F9B0, 8 bytes long.
 Data: < &#233;&#210;9&#192;   > 10 E9 D2 39 C0 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001C039C46250, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001C039C471E0, 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 0x000001C039C55630, 16 bytes long.
 Data: <&#248;e&#197;9&#192;           > F8 65 C5 39 C0 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001C039C55F40, 16 bytes long.
 Data: <&#208;e&#197;9&#192;           > D0 65 C5 39 C0 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C039C515C0, 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 0x000001C039C55EF0, 16 bytes long.
 Data: <&#168;e&#197;9&#192;           > A8 65 C5 39 C0 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C039C55EA0, 16 bytes long.
 Data: < e&#197;9&#192;           > 80 65 C5 39 C0 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C039C55AE0, 16 bytes long.
 Data: <Xe&#197;9&#192;           > 58 65 C5 39 C0 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C039C55F90, 16 bytes long.
 Data: <0e&#197;9&#192;           > 30 65 C5 39 C0 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C039C53AB0, 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 0x000001C039C561C0, 16 bytes long.
 Data: <&#168;&#248;&#195;9&#192;           > A8 F8 C3 39 C0 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C039C51680, 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 0x000001C039C55E50, 16 bytes long.
 Data: < &#248;&#195;9&#192;           > 80 F8 C3 39 C0 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C039C55E00, 16 bytes long.
 Data: <X&#248;&#195;9&#192;           > 58 F8 C3 39 C0 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C039C559A0, 16 bytes long.
 Data: <0&#248;&#195;9&#192;           > 30 F8 C3 39 C0 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C039C55DB0, 16 bytes long.
 Data: < &#248;&#195;9&#192;           > 08 F8 C3 39 C0 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C039C55A40, 16 bytes long.
 Data: <&#224;&#247;&#195;9&#192;           > E0 F7 C3 39 C0 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C039C55680, 16 bytes long.
 Data: <&#184;&#247;&#195;9&#192;           > B8 F7 C3 39 C0 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C039C509C0, 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 0x000001C039C553B0, 16 bytes long.
 Data: < &#247;&#195;9&#192;           > 90 F7 C3 39 C0 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C039C3F790, 320 bytes long.
 Data: <&#176;S&#197;9&#192;   &#192;	&#197;9&#192;   > B0 53 C5 39 C0 01 00 00 C0 09 C5 39 C0 01 00 00 
{277} normal block at 0x000001C039C554A0, 16 bytes long.
 Data: < e&#197;9&#192;           > 10 65 C5 39 C0 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C039C55450, 16 bytes long.
 Data: <&#232;d&#197;9&#192;           > E8 64 C5 39 C0 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C039C50C60, 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 0x000001C039C56030, 16 bytes long.
 Data: <&#192;d&#197;9&#192;           > C0 64 C5 39 C0 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C039C51020, 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 0x000001C039C55B30, 16 bytes long.
 Data: < d&#197;9&#192;           > 08 64 C5 39 C0 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C039C55D60, 16 bytes long.
 Data: <&#224;c&#197;9&#192;           > E0 63 C5 39 C0 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C039C55360, 16 bytes long.
 Data: <&#184;c&#197;9&#192;           > B8 63 C5 39 C0 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C039C554F0, 16 bytes long.
 Data: < c&#197;9&#192;           > 90 63 C5 39 C0 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C039C55C70, 16 bytes long.
 Data: <hc&#197;9&#192;           > 68 63 C5 39 C0 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C039C559F0, 16 bytes long.
 Data: <@c&#197;9&#192;           > 40 63 C5 39 C0 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C039C55310, 16 bytes long.
 Data: <@:&#197;9&#192;           > 40 3A C5 39 C0 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C039C53A40, 40 bytes long.
 Data: < S&#197;9&#192;    x&#146;;&#192;   > 10 53 C5 39 C0 01 00 00 80 78 92 3B C0 01 00 00 
{263} normal block at 0x000001C039C558B0, 16 bytes long.
 Data: < c&#197;9&#192;           > 20 63 C5 39 C0 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C039C55D10, 16 bytes long.
 Data: <&#248;b&#197;9&#192;           > F8 62 C5 39 C0 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C039C50FC0, 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 0x000001C039C55FE0, 16 bytes long.
 Data: <&#208;b&#197;9&#192;           > D0 62 C5 39 C0 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C039C562D0, 992 bytes long.
 Data: <&#224;_&#197;9&#192;   &#192; &#197;9&#192;   > E0 5F C5 39 C0 01 00 00 C0 0F C5 39 C0 01 00 00 
{95} normal block at 0x000001C039C50F60, 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 0x000001C039C506D0, 16 bytes long.
 Data: <P=&#197;9&#192;           > 50 3D C5 39 C0 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001C039C53D50, 40 bytes long.
 Data: <&#208; &#197;9&#192;   ` &#197;9&#192;   > D0 06 C5 39 C0 01 00 00 60 0F C5 39 C0 01 00 00 
{72} normal block at 0x000001C039C50680, 16 bytes long.
 Data: < &#234;&#244;M&#247;           > 80 EA F4 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001C039C50630, 16 bytes long.
 Data: <@&#233;&#244;M&#247;           > 40 E9 F4 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001C039C50270, 16 bytes long.
 Data: <&#248;W&#241;M&#247;           > F8 57 F1 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C039C4FD20, 16 bytes long.
 Data: <&#216;W&#241;M&#247;           > D8 57 F1 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C039C50220, 16 bytes long.
 Data: <P &#241;M&#247;           > 50 04 F1 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C039C4FDC0, 16 bytes long.
 Data: <0 &#241;M&#247;           > 30 04 F1 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C039C500E0, 16 bytes long.
 Data: <&#224; &#241;M&#247;           > E0 02 F1 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C039C4FE10, 16 bytes long.
 Data: <  &#241;M&#247;           > 10 04 F1 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C039C4FAF0, 16 bytes long.
 Data: <p &#241;M&#247;           > 70 04 F1 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C039C4F960, 16 bytes long.
 Data: < &#192;&#239;M&#247;           > 18 C0 EF 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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