Task 38638503

Name cdk8_A07_A08_r0_5-QUICO_ATM_OpenFF23_NAGL_cdk8-2-6-RND6581_0
Workunit 31586287
Created 30 Apr 2026, 6:53:59 UTC
Sent 30 Apr 2026, 6:54:06 UTC
Report deadline 5 May 2026, 6:54:06 UTC
Received 30 Apr 2026, 22:06:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613742
Run time 6 hours 2 min 4 sec
CPU time 6 hours 2 min 4 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 33,171.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 941.23 MB
Peak swap size 5.84 GB
Peak disk usage 3.27 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
19:06:21 (14076): wrapper (7.9.26016): starting
19:06:21 (14076): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A08_0.pdb
QB_A07_A08_0.xml
QB_A07_A08.inpcrd
QB_A07_A08_input.yaml
QB_A07_A08.pdb
QB_A07_A08.prmtop
QB_A07_A08_sys.xml
run.bat
run.sh
19:06:23 (14076): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:06:23 (14076): 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\9\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\9\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
01:04:39 (14076): C:/Windows/system32/cmd.exe exited; CPU time 21724.812500
01:04:39 (14076): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 282376947 bytes.
Dumping objects ->
{3835233} normal block at 0x0000012DE3D01330, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835222} normal block at 0x0000012DE3D00DF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x0000012DE3D01100, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835200} normal block at 0x0000012DE3D00A00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835189} normal block at 0x0000012DE3D00FB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835158} normal block at 0x0000012DE3DFDF40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835147} normal block at 0x0000012DE21F73B0, 140 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) : {3835144} normal block at 0x0000012DE21ABAA0, 8 bytes long.
 Data: <   &#226;-   > 00 00 14 E2 2D 01 00 00 
{3834542} normal block at 0x0000012DE21F6B90, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x0000012DE21AB0F0, 8 bytes long.
 Data: <@L &#226;-   > 40 4C 19 E2 2D 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000012DE2194520, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000012DE2196350, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000012DE21AB0A0, 16 bytes long.
 Data: <&#200;&#191; &#226;-           > C8 BF 1A E2 2D 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000012DE21AB050, 16 bytes long.
 Data: <&#160;&#191; &#226;-           > A0 BF 1A E2 2D 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000012DE21A75A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000012DE21AB370, 16 bytes long.
 Data: <x&#191; &#226;-           > 78 BF 1A E2 2D 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000012DE21AB230, 16 bytes long.
 Data: <P&#191; &#226;-           > 50 BF 1A E2 2D 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000012DE21ABA50, 16 bytes long.
 Data: <(&#191; &#226;-           > 28 BF 1A E2 2D 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000012DE21AB9B0, 16 bytes long.
 Data: < &#191; &#226;-           > 00 BF 1A E2 2D 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000012DE21A6610, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000012DE21AB000, 16 bytes long.
 Data: <&#200;A &#226;-           > C8 41 19 E2 2D 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000012DE21A77E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000012DE21AB3C0, 16 bytes long.
 Data: <&#160;A &#226;-           > A0 41 19 E2 2D 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000012DE21ABAF0, 16 bytes long.
 Data: <xA &#226;-           > 78 41 19 E2 2D 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000012DE21AB780, 16 bytes long.
 Data: <PA &#226;-           > 50 41 19 E2 2D 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000012DE21AAFB0, 16 bytes long.
 Data: <(A &#226;-           > 28 41 19 E2 2D 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000012DE21AB190, 16 bytes long.
 Data: < A &#226;-           > 00 41 19 E2 2D 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000012DE21AB550, 16 bytes long.
 Data: <&#216;@ &#226;-           > D8 40 19 E2 2D 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000012DE21A7060, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000012DE21AB960, 16 bytes long.
 Data: <&#176;@ &#226;-           > B0 40 19 E2 2D 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000012DE21940B0, 320 bytes long.
 Data: <`&#185; &#226;-   `p &#226;-   > 60 B9 1A E2 2D 01 00 00 60 70 1A E2 2D 01 00 00 
{274} normal block at 0x0000012DE21AB910, 16 bytes long.
 Data: <&#224;&#190; &#226;-           > E0 BE 1A E2 2D 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000012DE21AB730, 16 bytes long.
 Data: <&#184;&#190; &#226;-           > B8 BE 1A E2 2D 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000012DE21A72A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000012DE21AB320, 16 bytes long.
 Data: < &#190; &#226;-           > 90 BE 1A E2 2D 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000012DE21A7240, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000012DE21AB6E0, 16 bytes long.
 Data: <&#216;&#189; &#226;-           > D8 BD 1A E2 2D 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000012DE21AB460, 16 bytes long.
 Data: <&#176;&#189; &#226;-           > B0 BD 1A E2 2D 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000012DE21AB5A0, 16 bytes long.
 Data: < &#189; &#226;-           > 88 BD 1A E2 2D 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000012DE21AAF60, 16 bytes long.
 Data: <`&#189; &#226;-           > 60 BD 1A E2 2D 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000012DE21AB140, 16 bytes long.
 Data: <8&#189; &#226;-           > 38 BD 1A E2 2D 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000012DE21AAD80, 16 bytes long.
 Data: < &#189; &#226;-           > 10 BD 1A E2 2D 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000012DE21AB5F0, 16 bytes long.
 Data: < f &#226;-           > 80 66 1A E2 2D 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000012DE21A6680, 40 bytes long.
 Data: <&#240;&#181; &#226;-   @&#223;&#223;&#227;-   > F0 B5 1A E2 2D 01 00 00 40 DF DF E3 2D 01 00 00 
{260} normal block at 0x0000012DE21ABA00, 16 bytes long.
 Data: <&#240;&#188; &#226;-           > F0 BC 1A E2 2D 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000012DE21ABBE0, 16 bytes long.
 Data: <&#200;&#188; &#226;-           > C8 BC 1A E2 2D 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000012DE21A7840, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000012DE21AAF10, 16 bytes long.
 Data: <&#160;&#188; &#226;-           > A0 BC 1A E2 2D 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000012DE21ABCA0, 992 bytes long.
 Data: < &#175; &#226;-   @x &#226;-   > 10 AF 1A E2 2D 01 00 00 40 78 1A E2 2D 01 00 00 
{92} normal block at 0x0000012DE21A7B40, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000012DE219F6B0, 16 bytes long.
 Data: <&#160;l &#226;-           > A0 6C 1A E2 2D 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000012DE21A6CA0, 40 bytes long.
 Data: <&#176;&#246; &#226;-   @{ &#226;-   > B0 F6 19 E2 2D 01 00 00 40 7B 1A E2 2D 01 00 00 
{69} normal block at 0x0000012DE219F5C0, 16 bytes long.
 Data: < &#234; &#193;&#247;           > 80 EA 17 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000012DE219F610, 16 bytes long.
 Data: <@&#233; &#193;&#247;           > 40 E9 17 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000012DE219F4D0, 16 bytes long.
 Data: <&#248;W &#193;&#247;           > F8 57 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000012DE219F430, 16 bytes long.
 Data: <&#216;W &#193;&#247;           > D8 57 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000012DE219F390, 16 bytes long.
 Data: <P  &#193;&#247;           > 50 04 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000012DE219F250, 16 bytes long.
 Data: <0  &#193;&#247;           > 30 04 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000012DE219F200, 16 bytes long.
 Data: <&#224;  &#193;&#247;           > E0 02 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000012DE219F1B0, 16 bytes long.
 Data: <   &#193;&#247;           > 10 04 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000012DE219F7F0, 16 bytes long.
 Data: <p  &#193;&#247;           > 70 04 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000012DE219F7A0, 16 bytes long.
 Data: < &#192; &#193;&#247;           > 18 C0 12 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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