Task 38644350

Name shp2_A12_A04_r0_2-QUICO_ATM_GAFF2_NAGL_shp2-5-6-RND9961_0
Workunit 31590003
Created 8 May 2026, 13:49:39 UTC
Sent 8 May 2026, 13:49:43 UTC
Report deadline 13 May 2026, 13:49:43 UTC
Received 8 May 2026, 22:05:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652497
Run time 4 hours 7 min 17 sec
CPU time 4 hours 2 min 14 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 57,425.08 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 940.37 MB
Peak swap size 13.36 GB
Peak disk usage 3.23 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:56:19 (34692): wrapper (7.9.26016): starting
12:56:19 (34692): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A04_0.pdb
QB_A12_A04_0.xml
QB_A12_A04.inpcrd
QB_A12_A04_input.yaml
QB_A12_A04.pdb
QB_A12_A04.prmtop
QB_A12_A04_sys.xml
run.bat
run.sh
12:56:20 (34692): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:56:20 (34692): 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
17:02:46 (34692): C:/Windows/system32/cmd.exe exited; CPU time 14534.500000
17:02:46 (34692): 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: 224789143 bytes.
Dumping objects ->
{3835182} normal block at 0x0000024F7517D280, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835171} normal block at 0x0000024F7517D9F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835160} normal block at 0x0000024F7517D210, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835149} normal block at 0x0000024F7517E010, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835138} normal block at 0x0000024F7517E0F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835107} normal block at 0x0000024F76DF26E0, 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) : {3835094} normal block at 0x0000024F7517E570, 8 bytes long.
 Data: <  SuO   > 00 00 53 75 4F 02 00 00 
{3833949} normal block at 0x0000024F7517EA20, 8 bytes long.
 Data: <  &#228;vO   > 00 18 E4 76 4F 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000024F7516D1B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024F7516A0E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x0000024F7517E2A0, 16 bytes long.
 Data: < &#156; uO           > 88 9C 17 75 4F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024F7517E250, 16 bytes long.
 Data: <`&#156; uO           > 60 9C 17 75 4F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024F7517A6C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x0000024F7517F1A0, 16 bytes long.
 Data: <8&#156; uO           > 38 9C 17 75 4F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000024F7517EF70, 16 bytes long.
 Data: < &#156; uO           > 10 9C 17 75 4F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000024F7517EF20, 16 bytes long.
 Data: <&#232;&#155; uO           > E8 9B 17 75 4F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024F7517EE30, 16 bytes long.
 Data: <&#192;&#155; uO           > C0 9B 17 75 4F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024F75178E00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x0000024F7517EDE0, 16 bytes long.
 Data: <8&#181; uO           > 38 B5 16 75 4F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024F7517A420, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x0000024F7517ED90, 16 bytes long.
 Data: < &#181; uO           > 10 B5 16 75 4F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024F7517ECF0, 16 bytes long.
 Data: <&#232;&#180; uO           > E8 B4 16 75 4F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000024F7517EED0, 16 bytes long.
 Data: <&#192;&#180; uO           > C0 B4 16 75 4F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024F7517ECA0, 16 bytes long.
 Data: < &#180; uO           > 98 B4 16 75 4F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000024F7517EC00, 16 bytes long.
 Data: <p&#180; uO           > 70 B4 16 75 4F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024F7517E8E0, 16 bytes long.
 Data: <H&#180; uO           > 48 B4 16 75 4F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000024F7517A300, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x0000024F7517EBB0, 16 bytes long.
 Data: < &#180; uO           > 20 B4 16 75 4F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024F7516B420, 320 bytes long.
 Data: <&#176;&#235; uO    &#163; uO   > B0 EB 17 75 4F 02 00 00 00 A3 17 75 4F 02 00 00 
{270} normal block at 0x0000024F7517ED40, 16 bytes long.
 Data: <&#160;&#155; uO           > A0 9B 17 75 4F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024F7517EAC0, 16 bytes long.
 Data: <x&#155; uO           > 78 9B 17 75 4F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024F7517ABA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x0000024F7517E610, 16 bytes long.
 Data: <P&#155; uO           > 50 9B 17 75 4F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024F7517A2A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x0000024F7517EC50, 16 bytes long.
 Data: < &#154; uO           > 98 9A 17 75 4F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024F7517EB60, 16 bytes long.
 Data: <p&#154; uO           > 70 9A 17 75 4F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000024F7517E5C0, 16 bytes long.
 Data: <H&#154; uO           > 48 9A 17 75 4F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024F7517EB10, 16 bytes long.
 Data: < &#154; uO           > 20 9A 17 75 4F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000024F7517E430, 16 bytes long.
 Data: <&#248;  uO           > F8 99 17 75 4F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000024F7517F150, 16 bytes long.
 Data: <&#208;  uO           > D0 99 17 75 4F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000024F7517EA70, 16 bytes long.
 Data: <0  uO           > 30 90 17 75 4F 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000024F75179030, 40 bytes long.
 Data: <p&#234; uO   &#224;&&#223;vO   > 70 EA 17 75 4F 02 00 00 E0 26 DF 76 4F 02 00 00 
{256} normal block at 0x0000024F7517E7F0, 16 bytes long.
 Data: <&#176;  uO           > B0 99 17 75 4F 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000024F7517F060, 16 bytes long.
 Data: <   uO           > 88 99 17 75 4F 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000024F7517A660, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x0000024F7517E340, 16 bytes long.
 Data: <`  uO           > 60 99 17 75 4F 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000024F75179960, 992 bytes long.
 Data: <@&#227; uO   `&#166; uO   > 40 E3 17 75 4F 02 00 00 60 A6 17 75 4F 02 00 00 
{88} normal block at 0x0000024F7517A900, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x0000024F7516C510, 16 bytes long.
 Data: <   uO           > 20 8D 17 75 4F 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000024F75178D20, 40 bytes long.
 Data: < &#197; uO    &#169; uO   > 10 C5 16 75 4F 02 00 00 00 A9 17 75 4F 02 00 00 
{65} normal block at 0x0000024F7516C380, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 17 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024F7516C330, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 17 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000024F7516C240, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 14 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000024F7516C970, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 14 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000024F7516C3D0, 16 bytes long.
 Data: <P   &#246;           > 50 04 14 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000024F7516C650, 16 bytes long.
 Data: <0   &#246;           > 30 04 14 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000024F7516C0B0, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 14 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000024F7516C7E0, 16 bytes long.
 Data: <    &#246;           > 10 04 14 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000024F7516BED0, 16 bytes long.
 Data: <p   &#246;           > 70 04 14 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000024F7516BD40, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 12 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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