Task 38630230

Name cdk8_A21_A18_r0_2-QUICO_ATM_OpenFF23_NAGL_cdk8-1-6-RND6402_0
Workunit 31579556
Created 25 Apr 2026, 11:28:49 UTC
Sent 25 Apr 2026, 11:29:01 UTC
Report deadline 30 Apr 2026, 11:29:01 UTC
Received 26 Apr 2026, 8:30:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 580989
Run time 6 hours 10 min 45 sec
CPU time 6 hours 5 min 4 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,243.21 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 996.73 MB
Peak swap size 13.36 GB
Peak disk usage 3.27 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
04:19:52 (51192): wrapper (7.9.26016): starting
04:19:52 (51192): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A18_0.pdb
QB_A21_A18_0.xml
QB_A21_A18.inpcrd
QB_A21_A18_input.yaml
QB_A21_A18.pdb
QB_A21_A18.prmtop
QB_A21_A18_sys.xml
run.bat
run.sh
04:19:54 (51192): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:19:54 (51192): 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\2\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\2\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
10:29:46 (51192): C:/Windows/system32/cmd.exe exited; CPU time 21904.046875
10:29:46 (51192): 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: 316602087 bytes.
Dumping objects ->
{3835250} normal block at 0x000002CE122C6950, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835239} normal block at 0x000002CE122C6800, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x000002CE122C5ED0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835217} normal block at 0x000002CE122C6C60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x000002CE122C63A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835175} normal block at 0x000002CE13F22820, 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) : {3835162} normal block at 0x000002CE122975D0, 8 bytes long.
 Data: <    &#206;   > 00 00 1F 12 CE 02 00 00 
{3833957} normal block at 0x000002CE12296BD0, 8 bytes long.
 Data: <&#192;+&#248; &#206;   > C0 2B F8 13 CE 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002CE122A15E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002CE12297CC0, 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 0x000002CE122A2DA0, 16 bytes long.
 Data: < =* &#206;           > 08 3D 2A 12 CE 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002CE122A2D50, 16 bytes long.
 Data: <&#224;<* &#206;           > E0 3C 2A 12 CE 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002CE1229D290, 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 0x000002CE122A2D00, 16 bytes long.
 Data: <&#184;<* &#206;           > B8 3C 2A 12 CE 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002CE122A3250, 16 bytes long.
 Data: < <* &#206;           > 90 3C 2A 12 CE 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002CE122A3570, 16 bytes long.
 Data: <h<* &#206;           > 68 3C 2A 12 CE 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002CE122A2CB0, 16 bytes long.
 Data: <@<* &#206;           > 40 3C 2A 12 CE 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002CE1229B660, 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 0x000002CE122A2C60, 16 bytes long.
 Data: <8&#190;( &#206;           > 38 BE 28 12 CE 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002CE1229D410, 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 0x000002CE122A2C10, 16 bytes long.
 Data: < &#190;( &#206;           > 10 BE 28 12 CE 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002CE122A31B0, 16 bytes long.
 Data: <&#232;&#189;( &#206;           > E8 BD 28 12 CE 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002CE122A2BC0, 16 bytes long.
 Data: <&#192;&#189;( &#206;           > C0 BD 28 12 CE 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002CE122A2B20, 16 bytes long.
 Data: < &#189;( &#206;           > 98 BD 28 12 CE 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002CE122A3110, 16 bytes long.
 Data: <p&#189;( &#206;           > 70 BD 28 12 CE 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002CE122A2620, 16 bytes long.
 Data: <H&#189;( &#206;           > 48 BD 28 12 CE 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002CE1229D5F0, 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 0x000002CE122A2990, 16 bytes long.
 Data: < &#189;( &#206;           > 20 BD 28 12 CE 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002CE1228BD20, 320 bytes long.
 Data: < )* &#206;   &#240;&#213;) &#206;   > 90 29 2A 12 CE 02 00 00 F0 D5 29 12 CE 02 00 00 
{274} normal block at 0x000002CE122A2670, 16 bytes long.
 Data: < <* &#206;           > 20 3C 2A 12 CE 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002CE122A2A80, 16 bytes long.
 Data: <&#248;;* &#206;           > F8 3B 2A 12 CE 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002CE1229D590, 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 0x000002CE122A2940, 16 bytes long.
 Data: <&#208;;* &#206;           > D0 3B 2A 12 CE 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002CE1229D950, 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 0x000002CE122A28F0, 16 bytes long.
 Data: < ;* &#206;           > 18 3B 2A 12 CE 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002CE122A2AD0, 16 bytes long.
 Data: <&#240;:* &#206;           > F0 3A 2A 12 CE 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002CE122A2FD0, 16 bytes long.
 Data: <&#200;:* &#206;           > C8 3A 2A 12 CE 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002CE122A2850, 16 bytes long.
 Data: <&#160;:* &#206;           > A0 3A 2A 12 CE 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002CE122A34D0, 16 bytes long.
 Data: <x:* &#206;           > 78 3A 2A 12 CE 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002CE122A3430, 16 bytes long.
 Data: <P:* &#206;           > 50 3A 2A 12 CE 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002CE122A2F80, 16 bytes long.
 Data: < &#184;) &#206;           > 90 B8 29 12 CE 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002CE1229B890, 40 bytes long.
 Data: < /* &#206;    (&#242; &#206;   > 80 2F 2A 12 CE 02 00 00 20 28 F2 13 CE 02 00 00 
{260} normal block at 0x000002CE122A3520, 16 bytes long.
 Data: <0:* &#206;           > 30 3A 2A 12 CE 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002CE122A27B0, 16 bytes long.
 Data: < :* &#206;           > 08 3A 2A 12 CE 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002CE1229D170, 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 0x000002CE122A2760, 16 bytes long.
 Data: <&#224;9* &#206;           > E0 39 2A 12 CE 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002CE122A39E0, 992 bytes long.
 Data: <`'* &#206;   p&#209;) &#206;   > 60 27 2A 12 CE 02 00 00 70 D1 29 12 CE 02 00 00 
{92} normal block at 0x000002CE1229CF90, 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 0x000002CE122973A0, 16 bytes long.
 Data: <&#176;&#183;) &#206;           > B0 B7 29 12 CE 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002CE1229B7B0, 40 bytes long.
 Data: <&#160;s) &#206;    &#207;) &#206;   > A0 73 29 12 CE 02 00 00 90 CF 29 12 CE 02 00 00 
{69} normal block at 0x000002CE12297530, 16 bytes long.
 Data: < &#234; &#187;&#246;           > 80 EA 0A BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002CE12297170, 16 bytes long.
 Data: <@&#233; &#187;&#246;           > 40 E9 0A BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002CE12297580, 16 bytes long.
 Data: <&#248;W &#187;&#246;           > F8 57 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002CE122974E0, 16 bytes long.
 Data: <&#216;W &#187;&#246;           > D8 57 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002CE122976C0, 16 bytes long.
 Data: <P  &#187;&#246;           > 50 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002CE12296810, 16 bytes long.
 Data: <0  &#187;&#246;           > 30 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002CE12297120, 16 bytes long.
 Data: <&#224;  &#187;&#246;           > E0 02 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002CE122969F0, 16 bytes long.
 Data: <   &#187;&#246;           > 10 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002CE12297080, 16 bytes long.
 Data: <p  &#187;&#246;           > 70 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002CE12297620, 16 bytes long.
 Data: < &#192; &#187;&#246;           > 18 C0 05 BB F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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