Task 38674736

Name test_688-GPUGRID_TEST_ATM_40STEP_20261023-13-40-RND5708_1
Workunit 31616748
Created 26 Oct 2026, 6:11:37 UTC
Sent 26 Oct 2026, 6:11:48 UTC
Report deadline 31 Oct 2026, 6:11:48 UTC
Received 26 Oct 2026, 8:17:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641051
Run time 21 min 36 sec
CPU time 19 min 24 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 53,456.43 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 752.68 MB
Peak swap size 13.03 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
03:57:05 (18292): wrapper (7.9.26016): starting
03:57:05 (18292): 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
03:57:06 (18292): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:57:06 (18292): 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\29\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\29\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
04:16:46 (18292): C:/Windows/system32/cmd.exe exited; CPU time 1164.390625
04:16:46 (18292): 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: 25886891 bytes.
Dumping objects ->
{3835197} normal block at 0x000001DB70EE3EC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835186} normal block at 0x000001DB70EE3AD0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x000001DB70EE3C90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835164} normal block at 0x000001DB70EE3D70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835153} normal block at 0x000001DB70EE3BB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835122} normal block at 0x000001DB73272B60, 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) : {3835109} normal block at 0x000001DB70EDE860, 8 bytes long.
 Data: <  &#223;p&#219;   > 00 00 DF 70 DB 01 00 00 
{3833959} normal block at 0x000001DB70EDE590, 8 bytes long.
 Data: <0 -s&#219;   > 30 13 2D 73 DB 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001DB70ED5E20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001DB70EDFC50, 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 0x000001DB70EE4A50, 16 bytes long.
 Data: < W&#238;p&#219;           > 98 57 EE 70 DB 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001DB70EE49B0, 16 bytes long.
 Data: <pW&#238;p&#219;           > 70 57 EE 70 DB 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001DB70EDEEB0, 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 0x000001DB70EE45A0, 16 bytes long.
 Data: <HW&#238;p&#219;           > 48 57 EE 70 DB 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001DB70EE4960, 16 bytes long.
 Data: < W&#238;p&#219;           > 20 57 EE 70 DB 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DB70EE4780, 16 bytes long.
 Data: <&#248;V&#238;p&#219;           > F8 56 EE 70 DB 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DB70EE4910, 16 bytes long.
 Data: <&#208;V&#238;p&#219;           > D0 56 EE 70 DB 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DB70EE38A0, 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 0x000001DB70EE52C0, 16 bytes long.
 Data: <X&#224;&#236;p&#219;           > 58 E0 EC 70 DB 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001DB70EDEA90, 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 0x000001DB70EE4550, 16 bytes long.
 Data: <0&#224;&#236;p&#219;           > 30 E0 EC 70 DB 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DB70EE4F50, 16 bytes long.
 Data: < &#224;&#236;p&#219;           > 08 E0 EC 70 DB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DB70EE5090, 16 bytes long.
 Data: <&#224;&#223;&#236;p&#219;           > E0 DF EC 70 DB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DB70EE48C0, 16 bytes long.
 Data: <&#184;&#223;&#236;p&#219;           > B8 DF EC 70 DB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DB70EE51D0, 16 bytes long.
 Data: < &#223;&#236;p&#219;           > 90 DF EC 70 DB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DB70EE4820, 16 bytes long.
 Data: <h&#223;&#236;p&#219;           > 68 DF EC 70 DB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DB70EDED30, 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 0x000001DB70EE47D0, 16 bytes long.
 Data: <@&#223;&#236;p&#219;           > 40 DF EC 70 DB 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001DB70ECDF40, 320 bytes long.
 Data: <&#208;G&#238;p&#219;   0&#237;&#237;p&#219;   > D0 47 EE 70 DB 01 00 00 30 ED ED 70 DB 01 00 00 
{275} normal block at 0x000001DB70EE46E0, 16 bytes long.
 Data: <&#176;V&#238;p&#219;           > B0 56 EE 70 DB 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DB70EE4500, 16 bytes long.
 Data: < V&#238;p&#219;           > 88 56 EE 70 DB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DB70EDF7B0, 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 0x000001DB70EE44B0, 16 bytes long.
 Data: <`V&#238;p&#219;           > 60 56 EE 70 DB 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001DB70EDEA30, 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 0x000001DB70EE5270, 16 bytes long.
 Data: <&#168;U&#238;p&#219;           > A8 55 EE 70 DB 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DB70EE45F0, 16 bytes long.
 Data: < U&#238;p&#219;           > 80 55 EE 70 DB 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DB70EE5310, 16 bytes long.
 Data: <XU&#238;p&#219;           > 58 55 EE 70 DB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DB70EE4870, 16 bytes long.
 Data: <0U&#238;p&#219;           > 30 55 EE 70 DB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DB70EE5040, 16 bytes long.
 Data: < U&#238;p&#219;           > 08 55 EE 70 DB 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DB70EE4DC0, 16 bytes long.
 Data: <&#224;T&#238;p&#219;           > E0 54 EE 70 DB 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DB70EE4EB0, 16 bytes long.
 Data: <0?&#238;p&#219;           > 30 3F EE 70 DB 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001DB70EE3F30, 40 bytes long.
 Data: <&#176;N&#238;p&#219;   `+'s&#219;   > B0 4E EE 70 DB 01 00 00 60 2B 27 73 DB 01 00 00 
{261} normal block at 0x000001DB70EE5400, 16 bytes long.
 Data: <&#192;T&#238;p&#219;           > C0 54 EE 70 DB 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001DB70EE4640, 16 bytes long.
 Data: < T&#238;p&#219;           > 98 54 EE 70 DB 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001DB70EDF150, 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 0x000001DB70EE4E10, 16 bytes long.
 Data: <pT&#238;p&#219;           > 70 54 EE 70 DB 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001DB70EE5470, 992 bytes long.
 Data: < N&#238;p&#219;   P&#241;&#237;p&#219;   > 10 4E EE 70 DB 01 00 00 50 F1 ED 70 DB 01 00 00 
{93} normal block at 0x000001DB70EDF570, 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 0x000001DB70EDE770, 16 bytes long.
 Data: < &#194;&#236;p&#219;           > 00 C2 EC 70 DB 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001DB70ECC200, 40 bytes long.
 Data: <p&#231;&#237;p&#219;   p&#245;&#237;p&#219;   > 70 E7 ED 70 DB 01 00 00 70 F5 ED 70 DB 01 00 00 
{70} normal block at 0x000001DB70EDE680, 16 bytes long.
 Data: < &#234;! &#246;           > 80 EA 21 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001DB70EDE4F0, 16 bytes long.
 Data: <@&#233;! &#246;           > 40 E9 21 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001DB70EDD9B0, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 1E 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001DB70EDE400, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 1E 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001DB70EDE360, 16 bytes long.
 Data: <P   &#246;           > 50 04 1E 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DB70EDDE60, 16 bytes long.
 Data: <0   &#246;           > 30 04 1E 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DB70EDDBE0, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 1E 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DB70EDDFA0, 16 bytes long.
 Data: <    &#246;           > 10 04 1E 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DB70EDDDC0, 16 bytes long.
 Data: <p   &#246;           > 70 04 1E 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001DB70EDE090, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 1C 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra