Task 38600376

Name p38_A19_A31_r0_5-QUICO_ATM_GAFF2_NAGL_p38-1-6-RND3015_2
Workunit 31555035
Created 9 Apr 2026, 3:05:53 UTC
Sent 9 Apr 2026, 3:05:59 UTC
Report deadline 14 Apr 2026, 3:05:59 UTC
Received 9 Apr 2026, 10:40:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642860
Run time 3 hours 48 min 10 sec
CPU time 3 hours 31 min 20 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,075.90 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 694.70 MB
Peak swap size 13.12 GB
Peak disk usage 3.05 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
08:51:26 (23412): wrapper (7.9.26016): starting
08:51:26 (23412): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A31_0.pdb
QB_A19_A31_0.xml
QB_A19_A31.inpcrd
QB_A19_A31_input.yaml
QB_A19_A31.pdb
QB_A19_A31.prmtop
QB_A19_A31_sys.xml
run.bat
run.sh
08:51:27 (23412): Library/usr/bin/tar.exe exited; CPU time 0.015625
08:51:27 (23412): 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\3\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\3\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
12:38:45 (23412): C:/Windows/system32/cmd.exe exited; CPU time 12680.656250
12:38:45 (23412): 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: 247622589 bytes.
Dumping objects ->
{3835350} normal block at 0x0000022F50489340, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835339} normal block at 0x0000022F50489420, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835328} normal block at 0x0000022F504898F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835317} normal block at 0x0000022F50489CE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835306} normal block at 0x0000022F504892D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835275} normal block at 0x0000022F520CA660, 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) : {3835262} normal block at 0x0000022F5045DA40, 8 bytes long.
 Data: <  <P/   > 00 00 3C 50 2F 02 00 00 
{3833963} normal block at 0x0000022F5045DEF0, 8 bytes long.
 Data: < &#234;SP/   > 80 EA 53 50 2F 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000022F50450E10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000022F504521B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000022F50465F40, 16 bytes long.
 Data: <8lFP/           > 38 6C 46 50 2F 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000022F50466760, 16 bytes long.
 Data: < lFP/           > 10 6C 46 50 2F 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022F5045F790, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000022F50465F90, 16 bytes long.
 Data: <&#232;kFP/           > E8 6B 46 50 2F 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022F504659F0, 16 bytes long.
 Data: <&#192;kFP/           > C0 6B 46 50 2F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022F50466260, 16 bytes long.
 Data: < kFP/           > 98 6B 46 50 2F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022F50466490, 16 bytes long.
 Data: <pkFP/           > 70 6B 46 50 2F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022F50464390, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000022F50466440, 16 bytes long.
 Data: < 	EP/           > 18 09 45 50 2F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022F5045F910, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000022F50465B30, 16 bytes long.
 Data: <&#240; EP/           > F0 08 45 50 2F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022F50466710, 16 bytes long.
 Data: <&#200; EP/           > C8 08 45 50 2F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022F50465EF0, 16 bytes long.
 Data: <&#160; EP/           > A0 08 45 50 2F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022F50466580, 16 bytes long.
 Data: <x EP/           > 78 08 45 50 2F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022F50465C20, 16 bytes long.
 Data: <P EP/           > 50 08 45 50 2F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022F50466170, 16 bytes long.
 Data: <( EP/           > 28 08 45 50 2F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022F504602D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000022F504660D0, 16 bytes long.
 Data: <  EP/           > 00 08 45 50 2F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022F50450800, 320 bytes long.
 Data: <&#208;`FP/   &#208; FP/   > D0 60 46 50 2F 02 00 00 D0 02 46 50 2F 02 00 00 
{277} normal block at 0x0000022F50465A90, 16 bytes long.
 Data: <PkFP/           > 50 6B 46 50 2F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022F504666C0, 16 bytes long.
 Data: <(kFP/           > 28 6B 46 50 2F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022F50460150, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000022F50466670, 16 bytes long.
 Data: < kFP/           > 00 6B 46 50 2F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022F5045F6D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000022F50466120, 16 bytes long.
 Data: <HjFP/           > 48 6A 46 50 2F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022F50466300, 16 bytes long.
 Data: < jFP/           > 20 6A 46 50 2F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022F504663F0, 16 bytes long.
 Data: <&#248;iFP/           > F8 69 46 50 2F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022F50465EA0, 16 bytes long.
 Data: <&#208;iFP/           > D0 69 46 50 2F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022F50466030, 16 bytes long.
 Data: <&#168;iFP/           > A8 69 46 50 2F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022F50465E50, 16 bytes long.
 Data: < iFP/           > 80 69 46 50 2F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022F50466080, 16 bytes long.
 Data: < =FP/           > 00 3D 46 50 2F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022F50463D00, 40 bytes long.
 Data: < `FP/   `&#166; R/   > 80 60 46 50 2F 02 00 00 60 A6 0C 52 2F 02 00 00 
{263} normal block at 0x0000022F50465E00, 16 bytes long.
 Data: <`iFP/           > 60 69 46 50 2F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022F50465AE0, 16 bytes long.
 Data: <8iFP/           > 38 69 46 50 2F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022F5045F970, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000022F504662B0, 16 bytes long.
 Data: < iFP/           > 10 69 46 50 2F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022F50466910, 992 bytes long.
 Data: <&#176;bFP/   p&#249;EP/   > B0 62 46 50 2F 02 00 00 70 F9 45 50 2F 02 00 00 
{95} normal block at 0x0000022F5045FFD0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000022F5045D8B0, 16 bytes long.
 Data: <&#160;?FP/           > A0 3F 46 50 2F 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000022F50463FA0, 40 bytes long.
 Data: <&#176;&#216;EP/   &#208; EP/   > B0 D8 45 50 2F 02 00 00 D0 FF 45 50 2F 02 00 00 
{72} normal block at 0x0000022F5045DDB0, 16 bytes long.
 Data: < &#234;P;&#247;           > 80 EA 50 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000022F5045E210, 16 bytes long.
 Data: <@&#233;P;&#247;           > 40 E9 50 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000022F5045D400, 16 bytes long.
 Data: <&#248;WM;&#247;           > F8 57 4D 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000022F5045D7C0, 16 bytes long.
 Data: <&#216;WM;&#247;           > D8 57 4D 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022F5045D860, 16 bytes long.
 Data: <P M;&#247;           > 50 04 4D 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022F5045D720, 16 bytes long.
 Data: <0 M;&#247;           > 30 04 4D 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022F5045DE50, 16 bytes long.
 Data: <&#224; M;&#247;           > E0 02 4D 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022F5045DB30, 16 bytes long.
 Data: <  M;&#247;           > 10 04 4D 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022F5045D6D0, 16 bytes long.
 Data: <p M;&#247;           > 70 04 4D 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022F5045D630, 16 bytes long.
 Data: < &#192;K;&#247;           > 18 C0 4B 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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