Task 38667270

Name test_446-GPUGRID_TEST_ATM_40STEP_20261023-14-40-RND7786_1
Workunit 31609904
Created 25 Oct 2026, 7:09:14 UTC
Sent 25 Oct 2026, 7:09:27 UTC
Report deadline 30 Oct 2026, 7:09:27 UTC
Received 25 Oct 2026, 8:04:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613730
Run time 23 min 55 sec
CPU time 22 min 16 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 58,709.55 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 740.77 MB
Peak swap size 10.02 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
08:40:48 (12436): wrapper (7.9.26016): starting
08:40:48 (12436): 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
08:40:50 (12436): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:40:50 (12436): 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\7\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\7\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
09:03:34 (12436): C:/Windows/system32/cmd.exe exited; CPU time 1336.437500
09:03:34 (12436): 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: 25568045 bytes.
Dumping objects ->
{3835720} normal block at 0x0000016502D3BDD0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835709} normal block at 0x0000016502D3C070, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835698} normal block at 0x0000016502D3B7B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835687} normal block at 0x0000016502D3BA50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835676} normal block at 0x0000016502D3B9E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835645} normal block at 0x0000016504AA9700, 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) : {3835632} normal block at 0x0000016502D10120, 8 bytes long.
 Data: <  , e   > 00 00 2C 03 65 01 00 00 
{3833976} normal block at 0x0000016502D10B20, 8 bytes long.
 Data: <0i&#163; e   > 30 69 A3 04 65 01 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x0000016502D0B1C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000016502D05490, 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 0x0000016502D190C0, 16 bytes long.
 Data: <&#232;&#149;&#209; e           > E8 95 D1 02 65 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000016502D18B70, 16 bytes long.
 Data: <&#192;&#149;&#209; e           > C0 95 D1 02 65 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000016502D121D0, 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 0x0000016502D19070, 16 bytes long.
 Data: < &#149;&#209; e           > 98 95 D1 02 65 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000016502D18B20, 16 bytes long.
 Data: <p&#149;&#209; e           > 70 95 D1 02 65 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000016502D185D0, 16 bytes long.
 Data: <H&#149;&#209; e           > 48 95 D1 02 65 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000016502D18E90, 16 bytes long.
 Data: < &#149;&#209; e           > 20 95 D1 02 65 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000016502D14330, 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 0x0000016502D19020, 16 bytes long.
 Data: <&#200;6&#208; e           > C8 36 D0 02 65 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000016502D12E90, 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 0x0000016502D18D00, 16 bytes long.
 Data: <&#160;6&#208; e           > A0 36 D0 02 65 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000016502D188F0, 16 bytes long.
 Data: <x6&#208; e           > 78 36 D0 02 65 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000016502D19250, 16 bytes long.
 Data: <P6&#208; e           > 50 36 D0 02 65 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000016502D18AD0, 16 bytes long.
 Data: <(6&#208; e           > 28 36 D0 02 65 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000016502D18670, 16 bytes long.
 Data: < 6&#208; e           > 00 36 D0 02 65 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000016502D187B0, 16 bytes long.
 Data: <&#216;5&#208; e           > D8 35 D0 02 65 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000016502D12EF0, 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 0x0000016502D191B0, 16 bytes long.
 Data: <&#176;5&#208; e           > B0 35 D0 02 65 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000016502D035B0, 320 bytes long.
 Data: <&#176;&#145;&#209; e   &#240;.&#209; e   > B0 91 D1 02 65 01 00 00 F0 2E D1 02 65 01 00 00 
{281} normal block at 0x0000016502D18C60, 16 bytes long.
 Data: < &#149;&#209; e           > 00 95 D1 02 65 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000016502D18FD0, 16 bytes long.
 Data: <&#216;&#148;&#209; e           > D8 94 D1 02 65 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000016502D124D0, 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 0x0000016502D18F30, 16 bytes long.
 Data: <&#176;&#148;&#209; e           > B0 94 D1 02 65 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000016502D12E30, 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 0x0000016502D18C10, 16 bytes long.
 Data: <&#248;&#147;&#209; e           > F8 93 D1 02 65 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000016502D18CB0, 16 bytes long.
 Data: <&#208;&#147;&#209; e           > D0 93 D1 02 65 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000016502D18A30, 16 bytes long.
 Data: <&#168;&#147;&#209; e           > A8 93 D1 02 65 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000016502D18E40, 16 bytes long.
 Data: < &#147;&#209; e           > 80 93 D1 02 65 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000016502D18440, 16 bytes long.
 Data: <X&#147;&#209; e           > 58 93 D1 02 65 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000016502D18580, 16 bytes long.
 Data: <0&#147;&#209; e           > 30 93 D1 02 65 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000016502D18300, 16 bytes long.
 Data: < A&#209; e           > 00 41 D1 02 65 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000016502D14100, 40 bytes long.
 Data: <  &#209; e    &#151;&#170; e   > 00 83 D1 02 65 01 00 00 00 97 AA 04 65 01 00 00 
{267} normal block at 0x0000016502D18800, 16 bytes long.
 Data: < &#147;&#209; e           > 10 93 D1 02 65 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000016502D188A0, 16 bytes long.
 Data: <&#232;&#146;&#209; e           > E8 92 D1 02 65 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000016502D129B0, 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 0x0000016502D189E0, 16 bytes long.
 Data: <&#192;&#146;&#209; e           > C0 92 D1 02 65 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000016502D192C0, 992 bytes long.
 Data: <&#224;&#137;&#209; e   &#176;)&#209; e   > E0 89 D1 02 65 01 00 00 B0 29 D1 02 65 01 00 00 
{99} normal block at 0x0000016502D12830, 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 0x0000016502D10940, 16 bytes long.
 Data: <&#176;F&#209; e           > B0 46 D1 02 65 01 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x0000016502D146B0, 40 bytes long.
 Data: <@	&#209; e   0(&#209; e   > 40 09 D1 02 65 01 00 00 30 28 D1 02 65 01 00 00 
{76} normal block at 0x0000016502D103A0, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 03 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000016502D108F0, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 03 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000016502D10A30, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 00 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000016502D10080, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 00 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000016502D10670, 16 bytes long.
 Data: <P   &#246;           > 50 04 00 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000016502D0FF90, 16 bytes long.
 Data: <0   &#246;           > 30 04 00 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000016502D0FF40, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 00 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000016502D102B0, 16 bytes long.
 Data: <    &#246;           > 10 04 00 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000016502D10C10, 16 bytes long.
 Data: <p   &#246;           > 70 04 00 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000016502D10E40, 16 bytes long.
 Data: < &#192;&#254; &#246;           > 18 C0 FE 7F F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra