Task 38657396

Name test_344-GPUGRID_TEST_ATM_40STEP_20261023-5-40-RND2263_0
Workunit 31601050
Created 24 Oct 2026, 11:37:22 UTC
Sent 24 Oct 2026, 11:43:59 UTC
Report deadline 29 Oct 2026, 11:43:59 UTC
Received 24 Oct 2026, 13:23:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630396
Run time 55 min 44 sec
CPU time 51 min 11 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,956.90 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 747.47 MB
Peak swap size 9.18 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
14:29:30 (43024): wrapper (7.9.26016): starting
14:29:30 (43024): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_input.yaml
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
run.bat
run.sh
14:29:34 (43024): Library/usr/bin/tar.exe exited; CPU time 0.015625
14:29:34 (43024): 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\22\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\22\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: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
15:22:42 (43024): C:/Windows/system32/cmd.exe exited; CPU time 3071.328125
15:22:42 (43024): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 59467717 bytes.
Dumping objects ->
{3835467} normal block at 0x000001EEBE5265F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835456} normal block at 0x000001EEBE5264A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835445} normal block at 0x000001EEBE526350, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835434} normal block at 0x000001EEBE526190, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835423} normal block at 0x000001EEBE526200, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835392} normal block at 0x000001EEC02366B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835381} normal block at 0x000001EEC024E3F0, 102 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) : {3835378} normal block at 0x000001EEBE51ED20, 8 bytes long.
 Data: <  J&#190;&#238;   > 00 00 4A BE EE 01 00 00 
{3834657} normal block at 0x000001EEC024E8C0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001EEBE51EFF0, 8 bytes long.
 Data: <0&#234;_&#190;&#238;   > 30 EA 5F BE EE 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001EEBE520DE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001EEBE5162C0, 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 0x000001EEBE524E90, 16 bytes long.
 Data: <&#168;]R&#190;&#238;           > A8 5D 52 BE EE 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001EEBE524DA0, 16 bytes long.
 Data: < ]R&#190;&#238;           > 80 5D 52 BE EE 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001EEBE51FA90, 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 0x000001EEBE524C60, 16 bytes long.
 Data: <X]R&#190;&#238;           > 58 5D 52 BE EE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001EEBE525520, 16 bytes long.
 Data: <0]R&#190;&#238;           > 30 5D 52 BE EE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001EEBE524D00, 16 bytes long.
 Data: < ]R&#190;&#238;           > 08 5D 52 BE EE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EEBE525200, 16 bytes long.
 Data: <&#224;\R&#190;&#238;           > E0 5C 52 BE EE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001EEBE526580, 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 0x000001EEBE524B20, 16 bytes long.
 Data: <( Q&#190;&#238;           > 28 90 51 BE EE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001EEBE51F910, 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 0x000001EEBE524AD0, 16 bytes long.
 Data: <  Q&#190;&#238;           > 00 90 51 BE EE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001EEBE525610, 16 bytes long.
 Data: <&#216; Q&#190;&#238;           > D8 8F 51 BE EE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001EEBE525340, 16 bytes long.
 Data: <&#176; Q&#190;&#238;           > B0 8F 51 BE EE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EEBE525020, 16 bytes long.
 Data: <  Q&#190;&#238;           > 88 8F 51 BE EE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EEBE524CB0, 16 bytes long.
 Data: <` Q&#190;&#238;           > 60 8F 51 BE EE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001EEBE524940, 16 bytes long.
 Data: <8 Q&#190;&#238;           > 38 8F 51 BE EE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EEBE51FBB0, 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 0x000001EEBE524C10, 16 bytes long.
 Data: <  Q&#190;&#238;           > 10 8F 51 BE EE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001EEBE518F10, 320 bytes long.
 Data: < LR&#190;&#238;   &#176;&#251;Q&#190;&#238;   > 10 4C 52 BE EE 01 00 00 B0 FB 51 BE EE 01 00 00 
{275} normal block at 0x000001EEBE524BC0, 16 bytes long.
 Data: <&#192;\R&#190;&#238;           > C0 5C 52 BE EE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001EEBE524D50, 16 bytes long.
 Data: < \R&#190;&#238;           > 98 5C 52 BE EE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EEBE520630, 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 0x000001EEBE5248F0, 16 bytes long.
 Data: <p\R&#190;&#238;           > 70 5C 52 BE EE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001EEBE51F8B0, 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 0x000001EEBE524A80, 16 bytes long.
 Data: <&#184;[R&#190;&#238;           > B8 5B 52 BE EE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001EEBE524F80, 16 bytes long.
 Data: < [R&#190;&#238;           > 90 5B 52 BE EE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001EEBE524800, 16 bytes long.
 Data: <h[R&#190;&#238;           > 68 5B 52 BE EE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EEBE5250C0, 16 bytes long.
 Data: <@[R&#190;&#238;           > 40 5B 52 BE EE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EEBE524E40, 16 bytes long.
 Data: < [R&#190;&#238;           > 18 5B 52 BE EE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001EEBE5248A0, 16 bytes long.
 Data: <&#240;ZR&#190;&#238;           > F0 5A 52 BE EE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001EEBE524DF0, 16 bytes long.
 Data: <P&#194;P&#190;&#238;           > 50 C2 50 BE EE 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001EEBE50C250, 40 bytes long.
 Data: <&#240;MR&#190;&#238;   &#176;f#&#192;&#238;   > F0 4D 52 BE EE 01 00 00 B0 66 23 C0 EE 01 00 00 
{261} normal block at 0x000001EEBE5252F0, 16 bytes long.
 Data: <&#208;ZR&#190;&#238;           > D0 5A 52 BE EE 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001EEBE524A30, 16 bytes long.
 Data: <&#168;ZR&#190;&#238;           > A8 5A 52 BE EE 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001EEBE51F7F0, 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 0x000001EEBE524B70, 16 bytes long.
 Data: < ZR&#190;&#238;           > 80 5A 52 BE EE 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001EEBE525A80, 992 bytes long.
 Data: <pKR&#190;&#238;   &#240;&#247;Q&#190;&#238;   > 70 4B 52 BE EE 01 00 00 F0 F7 51 BE EE 01 00 00 
{93} normal block at 0x000001EEBE51FF10, 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 0x000001EEBE51F2C0, 16 bytes long.
 Data: <&#160;&#211;P&#190;&#238;           > A0 D3 50 BE EE 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001EEBE50D3A0, 40 bytes long.
 Data: <&#192;&#242;Q&#190;&#238;    &#255;Q&#190;&#238;   > C0 F2 51 BE EE 01 00 00 10 FF 51 BE EE 01 00 00 
{70} normal block at 0x000001EEBE51F630, 16 bytes long.
 Data: < &#234;&#233;&#244;&#247;           > 80 EA E9 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001EEBE51EF50, 16 bytes long.
 Data: <@&#233;&#233;&#244;&#247;           > 40 E9 E9 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001EEBE51F270, 16 bytes long.
 Data: <&#248;W&#230;&#244;&#247;           > F8 57 E6 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001EEBE51EB90, 16 bytes long.
 Data: <&#216;W&#230;&#244;&#247;           > D8 57 E6 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001EEBE51F310, 16 bytes long.
 Data: <P &#230;&#244;&#247;           > 50 04 E6 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001EEBE51EFA0, 16 bytes long.
 Data: <0 &#230;&#244;&#247;           > 30 04 E6 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EEBE51EBE0, 16 bytes long.
 Data: <&#224; &#230;&#244;&#247;           > E0 02 E6 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EEBE51F4F0, 16 bytes long.
 Data: <  &#230;&#244;&#247;           > 10 04 E6 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001EEBE51E7D0, 16 bytes long.
 Data: <p &#230;&#244;&#247;           > 70 04 E6 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001EEBE51EAA0, 16 bytes long.
 Data: < &#192;&#228;&#244;&#247;           > 18 C0 E4 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra