Task 38699555

Name test_417-GPUGRID_TEST_ATM_40STEP_20261023-38-40-RND8144_0
Workunit 31639945
Created 4 Nov 2026, 15:35:20 UTC
Sent 4 Nov 2026, 15:35:23 UTC
Report deadline 9 Nov 2026, 15:35:23 UTC
Received 4 Nov 2026, 16:53:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 596137
Run time 1 hours 17 min 3 sec
CPU time 1 hours 12 min 5 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 15,670.82 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 704.70 MB
Peak swap size 3.87 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
16:37:53 (9068): wrapper (7.9.26016): starting
16:37:53 (9068): 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
16:37:56 (9068): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:37:56 (9068): 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\4\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\4\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
17:52:57 (9068): C:/Windows/system32/cmd.exe exited; CPU time 4325.921875
17:52:57 (9068): 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: 54815747 bytes.
Dumping objects ->
{3835420} normal block at 0x000001EEF4828590, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835409} normal block at 0x000001EEF48289F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835398} normal block at 0x000001EEF4828210, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835387} normal block at 0x000001EEF4828750, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835376} normal block at 0x000001EEF2DBC2D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835345} normal block at 0x000001EEF4816070, 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) : {3835332} normal block at 0x000001EEF2DB7570, 8 bytes long.
 Data: <  &#215;&#242;&#238;   > 00 00 D7 F2 EE 01 00 00 
{3833953} normal block at 0x000001EEF2DB7930, 8 bytes long.
 Data: <&#240;&#169;&#218;&#242;&#238;   > F0 A9 DA F2 EE 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001EEF2DC2320, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001EEF2DBD170, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000001EEF2DC3B30, 16 bytes long.
 Data: <&#200;E&#220;&#242;&#238;           > C8 45 DC F2 EE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001EEF2DC3F40, 16 bytes long.
 Data: <&#160;E&#220;&#242;&#238;           > A0 45 DC F2 EE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001EEF2DBD4E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000001EEF2DC37C0, 16 bytes long.
 Data: <xE&#220;&#242;&#238;           > 78 45 DC F2 EE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001EEF2DC3DB0, 16 bytes long.
 Data: <PE&#220;&#242;&#238;           > 50 45 DC F2 EE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001EEF2DC3AE0, 16 bytes long.
 Data: <(E&#220;&#242;&#238;           > 28 45 DC F2 EE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001EEF2DC3EF0, 16 bytes long.
 Data: < E&#220;&#242;&#238;           > 00 45 DC F2 EE 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001EEF2DBC030, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000001EEF2DC39F0, 16 bytes long.
 Data: < &#209;&#219;&#242;&#238;           > 08 D1 DB F2 EE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001EEF2DBDA80, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000001EEF2DC3D60, 16 bytes long.
 Data: <&#224;&#208;&#219;&#242;&#238;           > E0 D0 DB F2 EE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EEF2DC4030, 16 bytes long.
 Data: <&#184;&#208;&#219;&#242;&#238;           > B8 D0 DB F2 EE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001EEF2DC3720, 16 bytes long.
 Data: < &#208;&#219;&#242;&#238;           > 90 D0 DB F2 EE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EEF2DC3130, 16 bytes long.
 Data: <h&#208;&#219;&#242;&#238;           > 68 D0 DB F2 EE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EEF2DC3BD0, 16 bytes long.
 Data: <@&#208;&#219;&#242;&#238;           > 40 D0 DB F2 EE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001EEF2DC3EA0, 16 bytes long.
 Data: < &#208;&#219;&#242;&#238;           > 18 D0 DB F2 EE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EEF2DBD300, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000001EEF2DC3B80, 16 bytes long.
 Data: <&#240;&#207;&#219;&#242;&#238;           > F0 CF DB F2 EE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EEF2DBCFF0, 320 bytes long.
 Data: < ;&#220;&#242;&#238;    &#211;&#219;&#242;&#238;   > 80 3B DC F2 EE 01 00 00 00 D3 DB F2 EE 01 00 00 
{272} normal block at 0x000001EEF2DC3680, 16 bytes long.
 Data: <&#224;D&#220;&#242;&#238;           > E0 44 DC F2 EE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001EEF2DC31D0, 16 bytes long.
 Data: <&#184;D&#220;&#242;&#238;           > B8 44 DC F2 EE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001EEF2DBDAE0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000001EEF2DC3630, 16 bytes long.
 Data: < D&#220;&#242;&#238;           > 90 44 DC F2 EE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001EEF2DBD480, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000001EEF2DC3C20, 16 bytes long.
 Data: <&#216;C&#220;&#242;&#238;           > D8 43 DC F2 EE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EEF2DC39A0, 16 bytes long.
 Data: <&#176;C&#220;&#242;&#238;           > B0 43 DC F2 EE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001EEF2DC3900, 16 bytes long.
 Data: < C&#220;&#242;&#238;           > 88 43 DC F2 EE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EEF2DC3770, 16 bytes long.
 Data: <`C&#220;&#242;&#238;           > 60 43 DC F2 EE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001EEF2DC35E0, 16 bytes long.
 Data: <8C&#220;&#242;&#238;           > 38 43 DC F2 EE 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001EEF2DC3450, 16 bytes long.
 Data: < C&#220;&#242;&#238;           > 10 43 DC F2 EE 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001EEF2DC3540, 16 bytes long.
 Data: <  &#219;&#242;&#238;           > 90 BD DB F2 EE 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001EEF2DBBD90, 40 bytes long.
 Data: <@5&#220;&#242;&#238;   p` &#244;&#238;   > 40 35 DC F2 EE 01 00 00 70 60 81 F4 EE 01 00 00 
{258} normal block at 0x000001EEF2DC3CC0, 16 bytes long.
 Data: <&#240;B&#220;&#242;&#238;           > F0 42 DC F2 EE 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001EEF2DC3D10, 16 bytes long.
 Data: <&#200;B&#220;&#242;&#238;           > C8 42 DC F2 EE 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001EEF2DBDF00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000001EEF2DC33B0, 16 bytes long.
 Data: <&#160;B&#220;&#242;&#238;           > A0 42 DC F2 EE 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001EEF2DC42A0, 992 bytes long.
 Data: <&#176;3&#220;&#242;&#238;    &#223;&#219;&#242;&#238;   > B0 33 DC F2 EE 01 00 00 00 DF DB F2 EE 01 00 00 
{90} normal block at 0x000001EEF2DBD9C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000001EEF2DB7FC0, 16 bytes long.
 Data: < &#196;&#219;&#242;&#238;           > 90 C4 DB F2 EE 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001EEF2DBC490, 40 bytes long.
 Data: <&#192; &#219;&#242;&#238;   &#192;&#217;&#219;&#242;&#238;   > C0 7F DB F2 EE 01 00 00 C0 D9 DB F2 EE 01 00 00 
{67} normal block at 0x000001EEF2DB7C00, 16 bytes long.
 Data: < &#234;&#154;B&#246;           > 80 EA 9A 42 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001EEF2DB7110, 16 bytes long.
 Data: <@&#233;&#154;B&#246;           > 40 E9 9A 42 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001EEF2DB78E0, 16 bytes long.
 Data: <&#248;W&#151;B&#246;           > F8 57 97 42 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EEF2DB77A0, 16 bytes long.
 Data: <&#216;W&#151;B&#246;           > D8 57 97 42 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EEF2DB7BB0, 16 bytes long.
 Data: <P &#151;B&#246;           > 50 04 97 42 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001EEF2DB7E30, 16 bytes long.
 Data: <0 &#151;B&#246;           > 30 04 97 42 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001EEF2DB7B10, 16 bytes long.
 Data: <&#224; &#151;B&#246;           > E0 02 97 42 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001EEF2DB7520, 16 bytes long.
 Data: <  &#151;B&#246;           > 10 04 97 42 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001EEF2DB74D0, 16 bytes long.
 Data: <p &#151;B&#246;           > 70 04 97 42 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001EEF2DB7480, 16 bytes long.
 Data: < &#192;&#149;B&#246;           > 18 C0 95 42 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra