Task 38599212

Name p38_A23_A08_r0_5-QUICO_ATM_GAFF2_NAGL_p38-1-6-RND4726_0
Workunit 31554169
Created 8 Apr 2026, 15:48:23 UTC
Sent 8 Apr 2026, 15:48:44 UTC
Report deadline 13 Apr 2026, 15:48:44 UTC
Received 9 Apr 2026, 15:26:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650231
Run time 11 hours 40 min 30 sec
CPU time 9 hours 3 min 38 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,117.56 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 656.38 MB
Peak swap size 3.68 GB
Peak disk usage 3.76 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
22:48:59 (11536): wrapper (7.9.26016): starting
22:48:59 (11536): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A08_0.pdb
QB_A23_A08_0.xml
QB_A23_A08.inpcrd
QB_A23_A08_input.yaml
QB_A23_A08.pdb
QB_A23_A08.prmtop
QB_A23_A08_sys.xml
run.bat
run.sh
22:49:05 (11536): Library/usr/bin/tar.exe exited; CPU time 0.156250
22:49:05 (11536): 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\6\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\6\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
10:25:02 (11536): C:/Windows/system32/cmd.exe exited; CPU time 32617.921875
10:25:02 (11536): 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: 1071544079 bytes.
Dumping objects ->
{3835303} normal block at 0x00000239351BA080, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835292} normal block at 0x00000239351B93D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835281} normal block at 0x00000239351B98A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835270} normal block at 0x00000239351B9360, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835259} normal block at 0x00000239351B9830, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835228} normal block at 0x0000023936D8B630, 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) : {3835215} normal block at 0x000002393518A340, 8 bytes long.
 Data: <  M59   > 00 00 4D 35 39 02 00 00 
{3833983} normal block at 0x0000023935189E40, 8 bytes long.
 Data: <&#176;&#227; 59   > B0 E3 17 35 39 02 00 00 
..\zip\boinc_zip.cpp(122) : {323} normal block at 0x0000023935182D50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x000002393517F590, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{307} normal block at 0x0000023935196C10, 16 bytes long.
 Data: <Hp 59           > 48 70 19 35 39 02 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x0000023935196C60, 16 bytes long.
 Data: < p 59           > 20 70 19 35 39 02 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x0000023935190260, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{304} normal block at 0x0000023935196210, 16 bytes long.
 Data: <&#248;o 59           > F8 6F 19 35 39 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x00000239351966C0, 16 bytes long.
 Data: <&#208;o 59           > D0 6F 19 35 39 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000023935195F40, 16 bytes long.
 Data: <&#168;o 59           > A8 6F 19 35 39 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000239351962B0, 16 bytes long.
 Data: < o 59           > 80 6F 19 35 39 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000023935193600, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{299} normal block at 0x0000023935196AD0, 16 bytes long.
 Data: <&#184;  59           > B8 15 18 35 39 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000239351907A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{297} normal block at 0x00000239351963A0, 16 bytes long.
 Data: <   59           > 90 15 18 35 39 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000023935196080, 16 bytes long.
 Data: <h  59           > 68 15 18 35 39 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000239351960D0, 16 bytes long.
 Data: <@  59           > 40 15 18 35 39 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023935196A30, 16 bytes long.
 Data: <   59           > 18 15 18 35 39 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023935196800, 16 bytes long.
 Data: <&#240;  59           > F0 14 18 35 39 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023935196260, 16 bytes long.
 Data: <&#200;  59           > C8 14 18 35 39 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023935190E60, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{289} normal block at 0x0000023935196BC0, 16 bytes long.
 Data: <&#160;  59           > A0 14 18 35 39 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000239351814A0, 320 bytes long.
 Data: <&#192;k 59   `  59   > C0 6B 19 35 39 02 00 00 60 0E 19 35 39 02 00 00 
{287} normal block at 0x0000023935196120, 16 bytes long.
 Data: <`o 59           > 60 6F 19 35 39 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023935196350, 16 bytes long.
 Data: <8o 59           > 38 6F 19 35 39 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023935190380, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{284} normal block at 0x0000023935196940, 16 bytes long.
 Data: < o 59           > 10 6F 19 35 39 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023935191100, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{282} normal block at 0x0000023935196030, 16 bytes long.
 Data: <Xn 59           > 58 6E 19 35 39 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023935196620, 16 bytes long.
 Data: <0n 59           > 30 6E 19 35 39 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023935195E50, 16 bytes long.
 Data: < n 59           > 08 6E 19 35 39 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023935196850, 16 bytes long.
 Data: <&#224;m 59           > E0 6D 19 35 39 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023935196990, 16 bytes long.
 Data: <&#184;m 59           > B8 6D 19 35 39 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023935196490, 16 bytes long.
 Data: < m 59           > 90 6D 19 35 39 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023935195D60, 16 bytes long.
 Data: <&#208;3 59           > D0 33 19 35 39 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000239351933D0, 40 bytes long.
 Data: <`] 59   0&#182;&#216;69   > 60 5D 19 35 39 02 00 00 30 B6 D8 36 39 02 00 00 
{273} normal block at 0x00000239351961C0, 16 bytes long.
 Data: <pm 59           > 70 6D 19 35 39 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023935195E00, 16 bytes long.
 Data: <Hm 59           > 48 6D 19 35 39 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023935190D40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{270} normal block at 0x0000023935196B20, 16 bytes long.
 Data: < m 59           > 20 6D 19 35 39 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023935196D20, 992 bytes long.
 Data: < k 59   @  59   > 20 6B 19 35 39 02 00 00 40 0D 19 35 39 02 00 00 
{105} normal block at 0x00000239351909E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{104} normal block at 0x000002393518AD40, 16 bytes long.
 Data: < 5 59           > 90 35 19 35 39 02 00 00 00 00 00 00 00 00 00 00 
{103} normal block at 0x0000023935193590, 40 bytes long.
 Data: <@&#173; 59   &#224;	 59   > 40 AD 18 35 39 02 00 00 E0 09 19 35 39 02 00 00 
{82} normal block at 0x000002393518A4D0, 16 bytes long.
 Data: < &#234; C&#246;           > 80 EA 0C 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000002393518A160, 16 bytes long.
 Data: <@&#233; C&#246;           > 40 E9 0C 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x000002393518A610, 16 bytes long.
 Data: <&#248;W	C&#246;           > F8 57 09 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x000002393518A110, 16 bytes long.
 Data: <&#216;W	C&#246;           > D8 57 09 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000002393518A890, 16 bytes long.
 Data: <P 	C&#246;           > 50 04 09 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000002393518ACF0, 16 bytes long.
 Data: <0 	C&#246;           > 30 04 09 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000002393518A700, 16 bytes long.
 Data: <&#224; 	C&#246;           > E0 02 09 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000002393518A5C0, 16 bytes long.
 Data: <  	C&#246;           > 10 04 09 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000002393518ABB0, 16 bytes long.
 Data: <p 	C&#246;           > 70 04 09 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002393518A3E0, 16 bytes long.
 Data: < &#192; C&#246;           > 18 C0 07 43 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra