Task 38665169

Name test_3-GPUGRID_TEST_ATM_40STEP_20261023-4-40-RND3824_0
Workunit 31608289
Created 25 Oct 2026, 0:46:36 UTC
Sent 25 Oct 2026, 0:50:02 UTC
Report deadline 30 Oct 2026, 0:50:02 UTC
Received 25 Oct 2026, 6:17:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 640581
Run time 29 min 22 sec
CPU time 29 min 22 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 44,749.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 768.30 MB
Peak swap size 13.03 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
06:46:40 (18868): wrapper (7.9.26016): starting
06:46:40 (18868): 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
06:46:42 (18868): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:46:42 (18868): 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\11\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\11\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
07:16:50 (18868): C:/Windows/system32/cmd.exe exited; CPU time 1762.234375
07:16:50 (18868): 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: 27750601 bytes.
Dumping objects ->
{3835259} normal block at 0x00000209DA68C200, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835248} normal block at 0x00000209DA68BB00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835237} normal block at 0x00000209DA68C270, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835226} normal block at 0x00000209DA68C740, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835215} normal block at 0x00000209DA664930, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835184} normal block at 0x00000209DC3E5320, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835173} normal block at 0x00000209DC3FF370, 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) : {3835170} normal block at 0x00000209DA65F440, 8 bytes long.
 Data: <  &#175;&#218;	   > 00 00 AF DA 09 02 00 00 
{3834557} normal block at 0x00000209DC3FE7C0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x00000209DA65EBD0, 8 bytes long.
 Data: <&#176;&#227;/&#220;	   > B0 E3 2F DC 09 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000209DA660A10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000209DA656950, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x00000209DA665EF0, 16 bytes long.
 Data: <(hf&#218;	           > 28 68 66 DA 09 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000209DA665C20, 16 bytes long.
 Data: < hf&#218;	           > 00 68 66 DA 09 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000209DA65FA00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x00000209DA665CC0, 16 bytes long.
 Data: <&#216;gf&#218;	           > D8 67 66 DA 09 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000209DA665950, 16 bytes long.
 Data: <&#176;gf&#218;	           > B0 67 66 DA 09 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000209DA6659F0, 16 bytes long.
 Data: < gf&#218;	           > 88 67 66 DA 09 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000209DA665D10, 16 bytes long.
 Data: <`gf&#218;	           > 60 67 66 DA 09 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000209DA664C40, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x00000209DA665F40, 16 bytes long.
 Data: <&#232;&#231;e&#218;	           > E8 E7 65 DA 09 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000209DA660180, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x00000209DA665860, 16 bytes long.
 Data: <&#192;&#231;e&#218;	           > C0 E7 65 DA 09 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000209DA665900, 16 bytes long.
 Data: < &#231;e&#218;	           > 98 E7 65 DA 09 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000209DA6655E0, 16 bytes long.
 Data: <p&#231;e&#218;	           > 70 E7 65 DA 09 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000209DA665C70, 16 bytes long.
 Data: <H&#231;e&#218;	           > 48 E7 65 DA 09 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000209DA665BD0, 16 bytes long.
 Data: < &#231;e&#218;	           > 20 E7 65 DA 09 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000209DA666210, 16 bytes long.
 Data: <&#248;&#230;e&#218;	           > F8 E6 65 DA 09 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000209DA65FA60, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{278} normal block at 0x00000209DA666350, 16 bytes long.
 Data: <&#208;&#230;e&#218;	           > D0 E6 65 DA 09 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000209DA65E6D0, 320 bytes long.
 Data: <Pcf&#218;	   `&#250;e&#218;	   > 50 63 66 DA 09 02 00 00 60 FA 65 DA 09 02 00 00 
{276} normal block at 0x00000209DA6663F0, 16 bytes long.
 Data: <@gf&#218;	           > 40 67 66 DA 09 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000209DA665B30, 16 bytes long.
 Data: < gf&#218;	           > 18 67 66 DA 09 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000209DA660000, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x00000209DA665720, 16 bytes long.
 Data: <&#240;ff&#218;	           > F0 66 66 DA 09 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000209DA660120, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x00000209DA665630, 16 bytes long.
 Data: <8ff&#218;	           > 38 66 66 DA 09 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000209DA665AE0, 16 bytes long.
 Data: < ff&#218;	           > 10 66 66 DA 09 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000209DA666300, 16 bytes long.
 Data: <&#232;ef&#218;	           > E8 65 66 DA 09 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000209DA666440, 16 bytes long.
 Data: <&#192;ef&#218;	           > C0 65 66 DA 09 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000209DA665D60, 16 bytes long.
 Data: < ef&#218;	           > 98 65 66 DA 09 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000209DA6662B0, 16 bytes long.
 Data: <pef&#218;	           > 70 65 66 DA 09 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000209DA6659A0, 16 bytes long.
 Data: <&#208;Kf&#218;	           > D0 4B 66 DA 09 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000209DA664BD0, 40 bytes long.
 Data: <&#160;Yf&#218;	    S>&#220;	   > A0 59 66 DA 09 02 00 00 20 53 3E DC 09 02 00 00 
{262} normal block at 0x00000209DA666260, 16 bytes long.
 Data: <Pef&#218;	           > 50 65 66 DA 09 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000209DA6656D0, 16 bytes long.
 Data: <(ef&#218;	           > 28 65 66 DA 09 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000209DA660480, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x00000209DA665B80, 16 bytes long.
 Data: < ef&#218;	           > 00 65 66 DA 09 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000209DA666500, 992 bytes long.
 Data: < [f&#218;	     f&#218;	   > 80 5B 66 DA 09 02 00 00 80 04 66 DA 09 02 00 00 
{94} normal block at 0x00000209DA65FFA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x00000209DA65EC20, 16 bytes long.
 Data: < Jf&#218;	           > 10 4A 66 DA 09 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000209DA664A10, 40 bytes long.
 Data: < &#236;e&#218;	   &#160;&#255;e&#218;	   > 20 EC 65 DA 09 02 00 00 A0 FF 65 DA 09 02 00 00 
{71} normal block at 0x00000209DA65F800, 16 bytes long.
 Data: < &#234;ML&#247;           > 80 EA 4D 4C F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000209DA65F210, 16 bytes long.
 Data: <@&#233;ML&#247;           > 40 E9 4D 4C F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000209DA65F940, 16 bytes long.
 Data: <&#248;WJL&#247;           > F8 57 4A 4C F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000209DA65EAE0, 16 bytes long.
 Data: <&#216;WJL&#247;           > D8 57 4A 4C F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000209DA65F580, 16 bytes long.
 Data: <P JL&#247;           > 50 04 4A 4C F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000209DA65F8F0, 16 bytes long.
 Data: <0 JL&#247;           > 30 04 4A 4C F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000209DA65F7B0, 16 bytes long.
 Data: <&#224; JL&#247;           > E0 02 4A 4C F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000209DA65ED10, 16 bytes long.
 Data: <  JL&#247;           > 10 04 4A 4C F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000209DA65EEA0, 16 bytes long.
 Data: <p JL&#247;           > 70 04 4A 4C F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000209DA65EC70, 16 bytes long.
 Data: < &#192;HL&#247;           > 18 C0 48 4C F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra