Task 38674332

Name test_389-GPUGRID_TEST_ATM_40STEP_20261023-15-40-RND2988_0
Workunit 31616376
Created 26 Oct 2026, 5:00:50 UTC
Sent 26 Oct 2026, 5:00:50 UTC
Report deadline 31 Oct 2026, 5:00:50 UTC
Received 26 Oct 2026, 5:47:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 588349
Run time 30 min 49 sec
CPU time 27 min 53 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 31,424.04 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 736.73 MB
Peak swap size 6.93 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
01:16:32 (198612): wrapper (7.9.26016): starting
01:16:32 (198612): 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
01:16:33 (198612): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:16:33 (198612): 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 'D:\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 'D:\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
01:46:29 (198612): C:/Windows/system32/cmd.exe exited; CPU time 1673.718750
01:46:29 (198612): called boinc_finish(0)
0 bytes in 0 Free Blocks.
732 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: 46230941 bytes.
Dumping objects ->
{3835302} normal block at 0x000001D586C7F4E0, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835291} normal block at 0x000001D585016B30, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835280} normal block at 0x000001D585016820, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835269} normal block at 0x000001D585016740, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835258} normal block at 0x000001D5850166D0, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835227} normal block at 0x000001D586CC6800, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x000001D586CE0400, 238 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) : {3835213} normal block at 0x000001D58500EE10, 8 bytes long.
 Data: <  E&#133;&#213;   > 00 00 45 85 D5 01 00 00 
{3834593} normal block at 0x000001D586CDDB80, 238 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833971} normal block at 0x000001D58500EA50, 8 bytes long.
 Data: <&#192;&#198;&#205;&#134;&#213;   > C0 C6 CD 86 D5 01 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000001D5850134E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001D585008280, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x000001D585017FE0, 16 bytes long.
 Data: <X&#133; &#133;&#213;           > 58 85 01 85 D5 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001D5850179F0, 16 bytes long.
 Data: <0&#133; &#133;&#213;           > 30 85 01 85 D5 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001D5850120F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x000001D585018170, 16 bytes long.
 Data: < &#133; &#133;&#213;           > 08 85 01 85 D5 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001D585018120, 16 bytes long.
 Data: <&#224;&#132; &#133;&#213;           > E0 84 01 85 D5 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001D585017BD0, 16 bytes long.
 Data: <&#184;&#132; &#133;&#213;           > B8 84 01 85 D5 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D5850179A0, 16 bytes long.
 Data: < &#132; &#133;&#213;           > 90 84 01 85 D5 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D585016D60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x000001D585017D10, 16 bytes long.
 Data: <&#184;  &#133;&#213;           > B8 0E 00 85 D5 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D5850122D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x000001D585017CC0, 16 bytes long.
 Data: <   &#133;&#213;           > 90 0E 00 85 D5 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D585017C70, 16 bytes long.
 Data: <h  &#133;&#213;           > 68 0E 00 85 D5 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D585018080, 16 bytes long.
 Data: <@  &#133;&#213;           > 40 0E 00 85 D5 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D585017DB0, 16 bytes long.
 Data: <   &#133;&#213;           > 18 0E 00 85 D5 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D585017C20, 16 bytes long.
 Data: <&#240;  &#133;&#213;           > F0 0D 00 85 D5 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D5850173B0, 16 bytes long.
 Data: <&#200;  &#133;&#213;           > C8 0D 00 85 D5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D5850129F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x000001D585017360, 16 bytes long.
 Data: <&#160;  &#133;&#213;           > A0 0D 00 85 D5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D585000DA0, 320 bytes long.
 Data: <`s &#133;&#213;   &#240;) &#133;&#213;   > 60 73 01 85 D5 01 00 00 F0 29 01 85 D5 01 00 00 
{281} normal block at 0x000001D585017310, 16 bytes long.
 Data: <p&#132; &#133;&#213;           > 70 84 01 85 D5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D5850172C0, 16 bytes long.
 Data: <H&#132; &#133;&#213;           > 48 84 01 85 D5 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D585012B10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x000001D5850180D0, 16 bytes long.
 Data: < &#132; &#133;&#213;           > 20 84 01 85 D5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D585011CD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x000001D585017270, 16 bytes long.
 Data: <h&#131; &#133;&#213;           > 68 83 01 85 D5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D5850174A0, 16 bytes long.
 Data: <@&#131; &#133;&#213;           > 40 83 01 85 D5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D585017860, 16 bytes long.
 Data: < &#131; &#133;&#213;           > 18 83 01 85 D5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D585017F90, 16 bytes long.
 Data: <&#240;&#130; &#133;&#213;           > F0 82 01 85 D5 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D585017950, 16 bytes long.
 Data: <&#200;&#130; &#133;&#213;           > C8 82 01 85 D5 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D585017810, 16 bytes long.
 Data: <&#160;&#130; &#133;&#213;           > A0 82 01 85 D5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D585017EA0, 16 bytes long.
 Data: < l &#133;&#213;           > 80 6C 01 85 D5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D585016C80, 40 bytes long.
 Data: <&#160;~ &#133;&#213;    h&#204;&#134;&#213;   > A0 7E 01 85 D5 01 00 00 00 68 CC 86 D5 01 00 00 
{267} normal block at 0x000001D5850177C0, 16 bytes long.
 Data: < &#130; &#133;&#213;           > 80 82 01 85 D5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D585017F40, 16 bytes long.
 Data: <X&#130; &#133;&#213;           > 58 82 01 85 D5 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D585011FD0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x000001D5850181C0, 16 bytes long.
 Data: <0&#130; &#133;&#213;           > 30 82 01 85 D5 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D585018230, 992 bytes long.
 Data: <&#192;  &#133;&#213;   &#208;  &#133;&#213;   > C0 81 01 85 D5 01 00 00 D0 1F 01 85 D5 01 00 00 
{99} normal block at 0x000001D5850124B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x000001D58500F130, 16 bytes long.
 Data: < &#245;&#255;&#132;&#213;           > 20 F5 FF 84 D5 01 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x000001D584FFF520, 40 bytes long.
 Data: <0&#241; &#133;&#213;   &#176;$ &#133;&#213;   > 30 F1 00 85 D5 01 00 00 B0 24 01 85 D5 01 00 00 
{76} normal block at 0x000001D58500EB40, 16 bytes long.
 Data: < &#234;&#228;&#175;&#247;           > 80 EA E4 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001D58500F400, 16 bytes long.
 Data: <@&#233;&#228;&#175;&#247;           > 40 E9 E4 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001D58500E9B0, 16 bytes long.
 Data: <&#248;W&#225;&#175;&#247;           > F8 57 E1 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001D58500F360, 16 bytes long.
 Data: <&#216;W&#225;&#175;&#247;           > D8 57 E1 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001D58500EBE0, 16 bytes long.
 Data: <P &#225;&#175;&#247;           > 50 04 E1 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001D58500F090, 16 bytes long.
 Data: <0 &#225;&#175;&#247;           > 30 04 E1 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001D58500E960, 16 bytes long.
 Data: <&#224; &#225;&#175;&#247;           > E0 02 E1 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D58500F1D0, 16 bytes long.
 Data: <  &#225;&#175;&#247;           > 10 04 E1 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D58500EE60, 16 bytes long.
 Data: <p &#225;&#175;&#247;           > 70 04 E1 AF F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D58500EFA0, 16 bytes long.
 Data: < &#192;&#223;&#175;&#247;           > 18 C0 DF AF F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra