Task 38642283

Name cdk8_A19_A03_r0_1-QUICO_ATM_OpenFF23_NAGL_cdk8-2-6-RND0865_2
Workunit 31587380
Created 6 May 2026, 11:08:04 UTC
Sent 6 May 2026, 11:08:08 UTC
Report deadline 11 May 2026, 11:08:08 UTC
Received 6 May 2026, 17:59:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 607849
Run time 6 hours 34 min 29 sec
CPU time 6 hours 15 min 42 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,489.50 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 949.84 MB
Peak swap size 7.30 GB
Peak disk usage 3.26 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
13:25:31 (23160): wrapper (7.9.26016): starting
13:25:31 (23160): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A03_0.pdb
QB_A19_A03_0.xml
QB_A19_A03.inpcrd
QB_A19_A03_input.yaml
QB_A19_A03.pdb
QB_A19_A03.prmtop
QB_A19_A03_sys.xml
run.bat
run.sh
13:25:33 (23160): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:25:33 (23160): 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
19:58:57 (23160): C:/Windows/system32/cmd.exe exited; CPU time 22542.234375
19:58:57 (23160): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 403850563 bytes.
Dumping objects ->
{3835270} normal block at 0x0000020BF01FA760, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835259} normal block at 0x0000020BF01FA530, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835248} normal block at 0x0000020BF01FAC30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835237} normal block at 0x0000020BF01F9EA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835226} normal block at 0x0000020BF01FAA00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835195} normal block at 0x0000020BF1F2ACE0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835182} normal block at 0x0000020BF01CBA50, 8 bytes long.
 Data: <  k&#240;    > 00 00 6B F0 0B 02 00 00 
{3833969} normal block at 0x0000020BF01CBCD0, 8 bytes long.
 Data: <&#192;j&#251;&#241;    > C0 6A FB F1 0B 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000020BF01D23B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000020BF01C6C20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x0000020BF01D68F0, 16 bytes long.
 Data: <&#248;{ &#240;            > F8 7B 1D F0 0B 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000020BF01D7250, 16 bytes long.
 Data: <&#208;{ &#240;            > D0 7B 1D F0 0B 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000020BF01CFC70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x0000020BF01D70C0, 16 bytes long.
 Data: <&#168;{ &#240;            > A8 7B 1D F0 0B 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000020BF01D6AD0, 16 bytes long.
 Data: < { &#240;            > 80 7B 1D F0 0B 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020BF01D6760, 16 bytes long.
 Data: <X{ &#240;            > 58 7B 1D F0 0B 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020BF01D6DF0, 16 bytes long.
 Data: <0{ &#240;            > 30 7B 1D F0 0B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020BF01D4BF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x0000020BF01D76B0, 16 bytes long.
 Data: <&#248;&#158; &#240;            > F8 9E 1C F0 0B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020BF01CF2B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x0000020BF01D7160, 16 bytes long.
 Data: <&#208;&#158; &#240;            > D0 9E 1C F0 0B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020BF01D6A30, 16 bytes long.
 Data: <&#168;&#158; &#240;            > A8 9E 1C F0 0B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020BF01D6D00, 16 bytes long.
 Data: < &#158; &#240;            > 80 9E 1C F0 0B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020BF01D72A0, 16 bytes long.
 Data: <X&#158; &#240;            > 58 9E 1C F0 0B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020BF01D71B0, 16 bytes long.
 Data: <0&#158; &#240;            > 30 9E 1C F0 0B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020BF01D7660, 16 bytes long.
 Data: < &#158; &#240;            > 08 9E 1C F0 0B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020BF01CF850, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x0000020BF01D6800, 16 bytes long.
 Data: <&#224;  &#240;            > E0 9D 1C F0 0B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020BF01C9DE0, 320 bytes long.
 Data: < h &#240;    P&#248; &#240;    > 00 68 1D F0 0B 02 00 00 50 F8 1C F0 0B 02 00 00 
{280} normal block at 0x0000020BF01D7610, 16 bytes long.
 Data: < { &#240;            > 10 7B 1D F0 0B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020BF01D7070, 16 bytes long.
 Data: <&#232;z &#240;            > E8 7A 1D F0 0B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020BF01CFF10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x0000020BF01D6850, 16 bytes long.
 Data: <&#192;z &#240;            > C0 7A 1D F0 0B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020BF01CF190, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x0000020BF01D6E90, 16 bytes long.
 Data: < z &#240;            > 08 7A 1D F0 0B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020BF01D6E40, 16 bytes long.
 Data: <&#224;y &#240;            > E0 79 1D F0 0B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020BF01D72F0, 16 bytes long.
 Data: <&#184;y &#240;            > B8 79 1D F0 0B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020BF01D6CB0, 16 bytes long.
 Data: < y &#240;            > 90 79 1D F0 0B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020BF01D7110, 16 bytes long.
 Data: <hy &#240;            > 68 79 1D F0 0B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020BF01D73E0, 16 bytes long.
 Data: <@y &#240;            > 40 79 1D F0 0B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020BF01D7200, 16 bytes long.
 Data: < K &#240;            > 80 4B 1D F0 0B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020BF01D4B80, 40 bytes long.
 Data: < r &#240;    &#224;&#172;&#242;&#241;    > 00 72 1D F0 0B 02 00 00 E0 AC F2 F1 0B 02 00 00 
{266} normal block at 0x0000020BF01D6C60, 16 bytes long.
 Data: < y &#240;            > 20 79 1D F0 0B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020BF01D6DA0, 16 bytes long.
 Data: <&#248;x &#240;            > F8 78 1D F0 0B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020BF01CF9D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x0000020BF01D75C0, 16 bytes long.
 Data: <&#208;x &#240;            > D0 78 1D F0 0B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020BF01D78D0, 992 bytes long.
 Data: <&#192;u &#240;    &#208;&#249; &#240;    > C0 75 1D F0 0B 02 00 00 D0 F9 1C F0 0B 02 00 00 
{98} normal block at 0x0000020BF01CFEB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x0000020BF01CB230, 16 bytes long.
 Data: <&#160;Q &#240;            > A0 51 1D F0 0B 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x0000020BF01D51A0, 40 bytes long.
 Data: <0&#178; &#240;    &#176;&#254; &#240;    > 30 B2 1C F0 0B 02 00 00 B0 FE 1C F0 0B 02 00 00 
{75} normal block at 0x0000020BF01CBDC0, 16 bytes long.
 Data: < &#234;,&#196;&#247;           > 80 EA 2C C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000020BF01CB190, 16 bytes long.
 Data: <@&#233;,&#196;&#247;           > 40 E9 2C C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000020BF01CBA00, 16 bytes long.
 Data: <&#248;W)&#196;&#247;           > F8 57 29 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000020BF01CB500, 16 bytes long.
 Data: <&#216;W)&#196;&#247;           > D8 57 29 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000020BF01CBAF0, 16 bytes long.
 Data: <P )&#196;&#247;           > 50 04 29 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000020BF01CBAA0, 16 bytes long.
 Data: <0 )&#196;&#247;           > 30 04 29 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020BF01CB460, 16 bytes long.
 Data: <&#224; )&#196;&#247;           > E0 02 29 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020BF01CB730, 16 bytes long.
 Data: <  )&#196;&#247;           > 10 04 29 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020BF01CB9B0, 16 bytes long.
 Data: <p )&#196;&#247;           > 70 04 29 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020BF01CBC30, 16 bytes long.
 Data: < &#192;'&#196;&#247;           > 18 C0 27 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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