Task 38674343

Name test_864-GPUGRID_TEST_ATM_40STEP_20261023-28-40-RND1542_0
Workunit 31616386
Created 26 Oct 2026, 5:02:06 UTC
Sent 26 Oct 2026, 5:02:14 UTC
Report deadline 31 Oct 2026, 5:02:14 UTC
Received 26 Oct 2026, 6:05:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627058
Run time 26 min 35 sec
CPU time 25 min 18 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 14,795.30 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 757.07 MB
Peak swap size 12.96 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
06:37:17 (4968): wrapper (7.9.26016): starting
06:37:17 (4968): 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
06:37:18 (4968): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:37:18 (4968): 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\60\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\60\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
07:03:45 (4968): C:/Windows/system32/cmd.exe exited; CPU time 1518.437500
07:03:45 (4968): 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: 29681793 bytes.
Dumping objects ->
{3835524} normal block at 0x000002A95849A8E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835513} normal block at 0x000002A95849A720, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835502} normal block at 0x000002A956715300, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835491} normal block at 0x000002A956715290, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835480} normal block at 0x000002A956715220, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835449} normal block at 0x000002A95848C430, 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) : {3835436} normal block at 0x000002A95670DEC0, 8 bytes long.
 Data: <  &#188;V&#169;   > 00 00 BC 56 A9 02 00 00 
{3833967} normal block at 0x000002A95670D920, 8 bytes long.
 Data: < GqV&#169;   > 10 47 71 56 A9 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000002A956711F90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002A956706EB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000002A956716220, 16 bytes long.
 Data: <&#248;mqV&#169;           > F8 6D 71 56 A9 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002A9567161D0, 16 bytes long.
 Data: <&#208;mqV&#169;           > D0 6D 71 56 A9 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002A95670FDA0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000002A956715F50, 16 bytes long.
 Data: <&#168;mqV&#169;           > A8 6D 71 56 A9 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002A9567166D0, 16 bytes long.
 Data: < mqV&#169;           > 80 6D 71 56 A9 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002A956716590, 16 bytes long.
 Data: <XmqV&#169;           > 58 6D 71 56 A9 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002A9567159B0, 16 bytes long.
 Data: <0mqV&#169;           > 30 6D 71 56 A9 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002A956714D50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000002A9567164A0, 16 bytes long.
 Data: <x&#241;pV&#169;           > 78 F1 70 56 A9 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002A95670FC20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000002A956716540, 16 bytes long.
 Data: <P&#241;pV&#169;           > 50 F1 70 56 A9 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002A956715EB0, 16 bytes long.
 Data: <(&#241;pV&#169;           > 28 F1 70 56 A9 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002A956716860, 16 bytes long.
 Data: < &#241;pV&#169;           > 00 F1 70 56 A9 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002A956716450, 16 bytes long.
 Data: <&#216;&#240;pV&#169;           > D8 F0 70 56 A9 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002A956716360, 16 bytes long.
 Data: <&#176;&#240;pV&#169;           > B0 F0 70 56 A9 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002A956716310, 16 bytes long.
 Data: < &#240;pV&#169;           > 88 F0 70 56 A9 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002A95670FFE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000002A956715AF0, 16 bytes long.
 Data: <`&#240;pV&#169;           > 60 F0 70 56 A9 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002A95670F060, 320 bytes long.
 Data: <&#240;ZqV&#169;   &#224;&#255;pV&#169;   > F0 5A 71 56 A9 02 00 00 E0 FF 70 56 A9 02 00 00 
{279} normal block at 0x000002A956716130, 16 bytes long.
 Data: < mqV&#169;           > 10 6D 71 56 A9 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002A956716270, 16 bytes long.
 Data: <&#232;lqV&#169;           > E8 6C 71 56 A9 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002A95670F860, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000002A956715960, 16 bytes long.
 Data: <&#192;lqV&#169;           > C0 6C 71 56 A9 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002A95670F380, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000002A9567162C0, 16 bytes long.
 Data: < lqV&#169;           > 08 6C 71 56 A9 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002A956716810, 16 bytes long.
 Data: <&#224;kqV&#169;           > E0 6B 71 56 A9 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002A956715A50, 16 bytes long.
 Data: <&#184;kqV&#169;           > B8 6B 71 56 A9 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002A956715F00, 16 bytes long.
 Data: < kqV&#169;           > 90 6B 71 56 A9 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002A956715D20, 16 bytes long.
 Data: <hkqV&#169;           > 68 6B 71 56 A9 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002A956716400, 16 bytes long.
 Data: <@kqV&#169;           > 40 6B 71 56 A9 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002A956716680, 16 bytes long.
 Data: <PTqV&#169;           > 50 54 71 56 A9 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002A956715450, 40 bytes long.
 Data: < fqV&#169;   0&#196;HX&#169;   > 80 66 71 56 A9 02 00 00 30 C4 48 58 A9 02 00 00 
{265} normal block at 0x000002A956715A00, 16 bytes long.
 Data: < kqV&#169;           > 20 6B 71 56 A9 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002A956715FA0, 16 bytes long.
 Data: <&#248;jqV&#169;           > F8 6A 71 56 A9 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002A95670F500, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000002A9567160E0, 16 bytes long.
 Data: <&#208;jqV&#169;           > D0 6A 71 56 A9 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002A956716AD0, 992 bytes long.
 Data: <&#224;`qV&#169;    &#245;pV&#169;   > E0 60 71 56 A9 02 00 00 00 F5 70 56 A9 02 00 00 
{97} normal block at 0x000002A95670F740, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000002A95670DD30, 16 bytes long.
 Data: <&#176;&#223;oV&#169;           > B0 DF 6F 56 A9 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000002A9566FDFB0, 40 bytes long.
 Data: <0&#221;pV&#169;   @&#247;pV&#169;   > 30 DD 70 56 A9 02 00 00 40 F7 70 56 A9 02 00 00 
{74} normal block at 0x000002A95670DBA0, 16 bytes long.
 Data: < &#234;&#135;d&#246;           > 80 EA 87 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002A95670D790, 16 bytes long.
 Data: <@&#233;&#135;d&#246;           > 40 E9 87 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002A95670E230, 16 bytes long.
 Data: <&#248;W&#132;d&#246;           > F8 57 84 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002A95670E0A0, 16 bytes long.
 Data: <&#216;W&#132;d&#246;           > D8 57 84 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002A95670E140, 16 bytes long.
 Data: <P &#132;d&#246;           > 50 04 84 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002A95670E5A0, 16 bytes long.
 Data: <0 &#132;d&#246;           > 30 04 84 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002A95670DCE0, 16 bytes long.
 Data: <&#224; &#132;d&#246;           > E0 02 84 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002A95670E000, 16 bytes long.
 Data: <  &#132;d&#246;           > 10 04 84 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002A95670DE70, 16 bytes long.
 Data: <p &#132;d&#246;           > 70 04 84 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002A95670DB00, 16 bytes long.
 Data: < &#192;&#130;d&#246;           > 18 C0 82 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra