Task 38621631

Name p38_2_A02_A08_r0_4-QUICO_ATM_GAFF2_NAGL_p38_2-4-6-RND8998_0
Workunit 31572494
Created 20 Apr 2026, 10:36:34 UTC
Sent 20 Apr 2026, 10:36:42 UTC
Report deadline 25 Apr 2026, 10:36:42 UTC
Received 20 Apr 2026, 19:50:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 631001
Run time 9 hours 12 min 41 sec
CPU time 8 hours 54 min 17 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 13,077.80 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 702.46 MB
Peak swap size 8.41 GB
Peak disk usage 3.60 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
06:39:31 (21028): wrapper (7.9.26016): starting
06:39:31 (21028): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A08_0.pdb
QB_A02_A08_0.xml
QB_A02_A08.inpcrd
QB_A02_A08_input.yaml
QB_A02_A08.pdb
QB_A02_A08.prmtop
QB_A02_A08_sys.xml
run.bat
run.sh
06:39:32 (21028): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:39:32 (21028): 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
15:49:41 (21028): C:/Windows/system32/cmd.exe exited; CPU time 32057.468750
15:49:41 (21028): 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: 512428089 bytes.
Dumping objects ->
{3835430} normal block at 0x000002A0E83AE120, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835419} normal block at 0x000002A0E6735A90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835408} normal block at 0x000002A0E67359B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835397} normal block at 0x000002A0E6735860, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835386} normal block at 0x000002A0E67357F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835355} normal block at 0x000002A0E83F5470, 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) : {3835342} normal block at 0x000002A0E672E830, 8 bytes long.
 Data: <  &#179;&#230;&#160;   > 00 00 B3 E6 A0 02 00 00 
{3833959} normal block at 0x000002A0E672DC00, 8 bytes long.
 Data: <p&#214;q&#230;&#160;   > 70 D6 71 E6 A0 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002A0E6722370, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002A0E6722800, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000002A0E6736C60, 16 bytes long.
 Data: <xrs&#230;&#160;           > 78 72 73 E6 A0 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002A0E6736A80, 16 bytes long.
 Data: <Prs&#230;&#160;           > 50 72 73 E6 A0 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002A0E6731CE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000002A0E6736490, 16 bytes long.
 Data: <(rs&#230;&#160;           > 28 72 73 E6 A0 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002A0E6736BC0, 16 bytes long.
 Data: < rs&#230;&#160;           > 00 72 73 E6 A0 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002A0E6736260, 16 bytes long.
 Data: <&#216;qs&#230;&#160;           > D8 71 73 E6 A0 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002A0E67363A0, 16 bytes long.
 Data: <&#176;qs&#230;&#160;           > B0 71 73 E6 A0 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002A0E6735B00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000002A0E6736D00, 16 bytes long.
 Data: <&#184; r&#230;&#160;           > B8 00 72 E6 A0 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002A0E67318C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000002A0E6736210, 16 bytes long.
 Data: <  r&#230;&#160;           > 90 00 72 E6 A0 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002A0E67368F0, 16 bytes long.
 Data: <h r&#230;&#160;           > 68 00 72 E6 A0 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002A0E67368A0, 16 bytes long.
 Data: <@ r&#230;&#160;           > 40 00 72 E6 A0 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002A0E67367B0, 16 bytes long.
 Data: <  r&#230;&#160;           > 18 00 72 E6 A0 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002A0E6736760, 16 bytes long.
 Data: <&#240;&#255;q&#230;&#160;           > F0 FF 71 E6 A0 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002A0E67369E0, 16 bytes long.
 Data: <&#200;&#255;q&#230;&#160;           > C8 FF 71 E6 A0 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002A0E6732280, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000002A0E6736990, 16 bytes long.
 Data: <&#160;&#255;q&#230;&#160;           > A0 FF 71 E6 A0 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002A0E671FFA0, 320 bytes long.
 Data: < is&#230;&#160;    "s&#230;&#160;   > 90 69 73 E6 A0 02 00 00 80 22 73 E6 A0 02 00 00 
{275} normal block at 0x000002A0E67365D0, 16 bytes long.
 Data: < qs&#230;&#160;           > 90 71 73 E6 A0 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002A0E6736030, 16 bytes long.
 Data: <hqs&#230;&#160;           > 68 71 73 E6 A0 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002A0E6731740, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000002A0E6735F90, 16 bytes long.
 Data: <@qs&#230;&#160;           > 40 71 73 E6 A0 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002A0E6731BC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000002A0E6736CB0, 16 bytes long.
 Data: < ps&#230;&#160;           > 88 70 73 E6 A0 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002A0E6736850, 16 bytes long.
 Data: <`ps&#230;&#160;           > 60 70 73 E6 A0 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002A0E6736710, 16 bytes long.
 Data: <8ps&#230;&#160;           > 38 70 73 E6 A0 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002A0E67364E0, 16 bytes long.
 Data: < ps&#230;&#160;           > 10 70 73 E6 A0 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002A0E6736530, 16 bytes long.
 Data: <&#232;os&#230;&#160;           > E8 6F 73 E6 A0 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002A0E6735FE0, 16 bytes long.
 Data: <&#192;os&#230;&#160;           > C0 6F 73 E6 A0 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002A0E6736580, 16 bytes long.
 Data: <@Ys&#230;&#160;           > 40 59 73 E6 A0 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002A0E6735940, 40 bytes long.
 Data: < es&#230;&#160;   pT?&#232;&#160;   > 80 65 73 E6 A0 02 00 00 70 54 3F E8 A0 02 00 00 
{261} normal block at 0x000002A0E6736080, 16 bytes long.
 Data: <&#160;os&#230;&#160;           > A0 6F 73 E6 A0 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002A0E6736800, 16 bytes long.
 Data: <xos&#230;&#160;           > 78 6F 73 E6 A0 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002A0E67320A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000002A0E6736C10, 16 bytes long.
 Data: <Pos&#230;&#160;           > 50 6F 73 E6 A0 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002A0E6736F50, 992 bytes long.
 Data: < ls&#230;&#160;   &#160; s&#230;&#160;   > 10 6C 73 E6 A0 02 00 00 A0 20 73 E6 A0 02 00 00 
{93} normal block at 0x000002A0E6731C80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000002A0E672E3D0, 16 bytes long.
 Data: <&#224; s&#230;&#160;           > E0 12 73 E6 A0 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002A0E67312E0, 40 bytes long.
 Data: <&#208;&#227;r&#230;&#160;     s&#230;&#160;   > D0 E3 72 E6 A0 02 00 00 80 1C 73 E6 A0 02 00 00 
{70} normal block at 0x000002A0E672E790, 16 bytes long.
 Data: < &#234;+e&#247;           > 80 EA 2B 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002A0E672E240, 16 bytes long.
 Data: <@&#233;+e&#247;           > 40 E9 2B 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002A0E672DD40, 16 bytes long.
 Data: <&#248;W(e&#247;           > F8 57 28 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002A0E672E740, 16 bytes long.
 Data: <&#216;W(e&#247;           > D8 57 28 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002A0E672EB50, 16 bytes long.
 Data: <P (e&#247;           > 50 04 28 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002A0E672E1A0, 16 bytes long.
 Data: <0 (e&#247;           > 30 04 28 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002A0E672E9C0, 16 bytes long.
 Data: <&#224; (e&#247;           > E0 02 28 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002A0E672E380, 16 bytes long.
 Data: <  (e&#247;           > 10 04 28 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002A0E672E150, 16 bytes long.
 Data: <p (e&#247;           > 70 04 28 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002A0E672E970, 16 bytes long.
 Data: < &#192;&e&#247;           > 18 C0 26 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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