Task 38613555

Name p38_A22_A16_r0_5-QUICO_ATM_GAFF2_NAGL_p38-5-6-RND9449_0
Workunit 31566018
Created 16 Apr 2026, 21:49:29 UTC
Sent 16 Apr 2026, 21:49:35 UTC
Report deadline 21 Apr 2026, 21:49:35 UTC
Received 17 Apr 2026, 16:07:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 605006
Run time 5 hours 3 min 23 sec
CPU time 4 hours 24 min 8 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 84,050.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 727.88 MB
Peak swap size 13.18 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
13:04:21 (11652): wrapper (7.9.26016): starting
13:04:21 (11652): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A16_0.pdb
QB_A22_A16_0.xml
QB_A22_A16.inpcrd
QB_A22_A16_input.yaml
QB_A22_A16.pdb
QB_A22_A16.prmtop
QB_A22_A16_sys.xml
run.bat
run.sh
13:04:23 (11652): Library/usr/bin/tar.exe exited; CPU time 0.015625
13:04:23 (11652): 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:\BOINC\005\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:\BOINC\005\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
18:07:16 (11652): C:/Windows/system32/cmd.exe exited; CPU time 15848.609375
18:07:16 (11652): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 548666875 bytes.
Dumping objects ->
{3835246} normal block at 0x0000028A7E2964A0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835235} normal block at 0x0000028A00131230, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835224} normal block at 0x0000028A00130B70, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835213} normal block at 0x0000028A00130630, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835202} normal block at 0x0000028A00131AD0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835171} normal block at 0x0000028A7E2963C0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835160} normal block at 0x0000028A7E2DECD0, 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) : {3835157} normal block at 0x0000028A7E28D3B0, 8 bytes long.
 Data: <  f~&#138;   > 00 00 66 7E 8A 02 00 00 
{3834543} normal block at 0x0000028A7E2DDBC0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833941} normal block at 0x0000028A7E28DD10, 8 bytes long.
 Data: < &#213;'~&#138;   > 00 D5 27 7E 8A 02 00 00 
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x0000028A7E280DF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000028A7E282010, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{286} normal block at 0x0000028A7E294FF0, 16 bytes long.
 Data: < ^)~&#138;           > 18 5E 29 7E 8A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000028A7E294C80, 16 bytes long.
 Data: <&#240;])~&#138;           > F0 5D 29 7E 8A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000028A7E290C90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{283} normal block at 0x0000028A7E294910, 16 bytes long.
 Data: <&#200;])~&#138;           > C8 5D 29 7E 8A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000028A7E294DC0, 16 bytes long.
 Data: <&#160;])~&#138;           > A0 5D 29 7E 8A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000028A7E295220, 16 bytes long.
 Data: <x])~&#138;           > 78 5D 29 7E 8A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000028A7E295130, 16 bytes long.
 Data: <P])~&#138;           > 50 5D 29 7E 8A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000028A7E296120, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{278} normal block at 0x0000028A7E295630, 16 bytes long.
 Data: <8 (~&#138;           > 38 05 28 7E 8A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000028A7E290570, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{276} normal block at 0x0000028A7E294D20, 16 bytes long.
 Data: <  (~&#138;           > 10 05 28 7E 8A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000028A7E294EB0, 16 bytes long.
 Data: <&#232; (~&#138;           > E8 04 28 7E 8A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000028A7E2955E0, 16 bytes long.
 Data: <&#192; (~&#138;           > C0 04 28 7E 8A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000028A7E2950E0, 16 bytes long.
 Data: <  (~&#138;           > 98 04 28 7E 8A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000028A7E2954A0, 16 bytes long.
 Data: <p (~&#138;           > 70 04 28 7E 8A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000028A7E295680, 16 bytes long.
 Data: <H (~&#138;           > 48 04 28 7E 8A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000028A7E290B70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{268} normal block at 0x0000028A7E2949B0, 16 bytes long.
 Data: <  (~&#138;           > 20 04 28 7E 8A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000028A7E280420, 320 bytes long.
 Data: <&#176;I)~&#138;   p )~&#138;   > B0 49 29 7E 8A 02 00 00 70 0B 29 7E 8A 02 00 00 
{266} normal block at 0x0000028A7E294C30, 16 bytes long.
 Data: <0])~&#138;           > 30 5D 29 7E 8A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000028A7E294870, 16 bytes long.
 Data: < ])~&#138;           > 08 5D 29 7E 8A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000028A7E291050, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{263} normal block at 0x0000028A7E294D70, 16 bytes long.
 Data: <&#224;\)~&#138;           > E0 5C 29 7E 8A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000028A7E290F30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{261} normal block at 0x0000028A7E294BE0, 16 bytes long.
 Data: <(\)~&#138;           > 28 5C 29 7E 8A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000028A7E295450, 16 bytes long.
 Data: < \)~&#138;           > 00 5C 29 7E 8A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000028A7E294AF0, 16 bytes long.
 Data: <&#216;[)~&#138;           > D8 5B 29 7E 8A 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000028A7E294B90, 16 bytes long.
 Data: <&#176;[)~&#138;           > B0 5B 29 7E 8A 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000028A7E2947D0, 16 bytes long.
 Data: < [)~&#138;           > 88 5B 29 7E 8A 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000028A7E295090, 16 bytes long.
 Data: <`[)~&#138;           > 60 5B 29 7E 8A 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000028A7E294820, 16 bytes long.
 Data: < &#226;'~&#138;           > 80 E2 27 7E 8A 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000028A7E27E280, 40 bytes long.
 Data: < H)~&#138;   &#192;c)~&#138;   > 20 48 29 7E 8A 02 00 00 C0 63 29 7E 8A 02 00 00 
{252} normal block at 0x0000028A7E2953B0, 16 bytes long.
 Data: <@[)~&#138;           > 40 5B 29 7E 8A 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000028A7E294B40, 16 bytes long.
 Data: < [)~&#138;           > 18 5B 29 7E 8A 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000028A7E290F90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{249} normal block at 0x0000028A7E294A00, 16 bytes long.
 Data: <&#240;Z)~&#138;           > F0 5A 29 7E 8A 02 00 00 00 00 00 00 00 00 00 00 
{248} normal block at 0x0000028A7E295AF0, 992 bytes long.
 Data: < J)~&#138;     )~&#138;   > 00 4A 29 7E 8A 02 00 00 90 0F 29 7E 8A 02 00 00 
{84} normal block at 0x0000028A7E290E10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{83} normal block at 0x0000028A7E28DB80, 16 bytes long.
 Data: <0&#218;'~&#138;           > 30 DA 27 7E 8A 02 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x0000028A7E27DA30, 40 bytes long.
 Data: < &#219;(~&#138;     )~&#138;   > 80 DB 28 7E 8A 02 00 00 10 0E 29 7E 8A 02 00 00 
{61} normal block at 0x0000028A7E28D860, 16 bytes long.
 Data: < &#234; R&#247;           > 80 EA 03 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000028A7E28DB30, 16 bytes long.
 Data: <@&#233; R&#247;           > 40 E9 03 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000028A7E28D220, 16 bytes long.
 Data: <&#248;W R&#247;           > F8 57 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000028A7E28D810, 16 bytes long.
 Data: <&#216;W R&#247;           > D8 57 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000028A7E28D1D0, 16 bytes long.
 Data: <P  R&#247;           > 50 04 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000028A7E28CE60, 16 bytes long.
 Data: <0  R&#247;           > 30 04 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000028A7E28DC70, 16 bytes long.
 Data: <&#224;  R&#247;           > E0 02 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000028A7E28DC20, 16 bytes long.
 Data: <   R&#247;           > 10 04 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x0000028A7E28D270, 16 bytes long.
 Data: <p  R&#247;           > 70 04 00 52 F7 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x0000028A7E28D590, 16 bytes long.
 Data: < &#192;&#254;Q&#247;           > 18 C0 FE 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra