Task 38660411

Name test_365-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND1210_0
Workunit 31603922
Created 24 Oct 2026, 14:07:07 UTC
Sent 24 Oct 2026, 14:14:52 UTC
Report deadline 29 Oct 2026, 14:14:52 UTC
Received 24 Oct 2026, 14:38:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641223
Run time 20 min 28 sec
CPU time 18 min 8 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 40,554.03 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 720.04 MB
Peak swap size 6.95 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
07:18:01 (27064): wrapper (7.9.26016): starting
07:18:01 (27064): 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
07:18:02 (27064): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:18:02 (27064): 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\0\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\0\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
07:38:20 (27064): C:/Windows/system32/cmd.exe exited; CPU time 1088.656250
07:38:20 (27064): 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: 36680521 bytes.
Dumping objects ->
{3836262} normal block at 0x000001CBFE7DC680, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3836251} normal block at 0x000001CBFE7DBEA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3836240} normal block at 0x000001CBFE7DBE30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3836229} normal block at 0x000001CBFE7B1CD0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3836218} normal block at 0x000001CBFE7B1BF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3836187} normal block at 0x000001CBFF13B910, 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) : {3836174} normal block at 0x000001CBFE7B00A0, 8 bytes long.
 Data: <  &#208;&#254;&#203;   > 00 00 D0 FE CB 01 00 00 
{3833971} normal block at 0x000001CBFE7AFD80, 8 bytes long.
 Data: <&#176;&#231;y&#254;&#203;   > B0 E7 79 FE CB 01 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000001CBFE7A7E60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001CBFE7A90A0, 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 0x000001CBFE7B7990, 16 bytes long.
 Data: <&#248;&#132;{&#254;&#203;           > F8 84 7B FE CB 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001CBFE7B7F30, 16 bytes long.
 Data: <&#208;&#132;{&#254;&#203;           > D0 84 7B FE CB 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001CBFE7B3B80, 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 0x000001CBFE7B78A0, 16 bytes long.
 Data: <&#168;&#132;{&#254;&#203;           > A8 84 7B FE CB 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001CBFE7B7E90, 16 bytes long.
 Data: < &#132;{&#254;&#203;           > 80 84 7B FE CB 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001CBFE7B7DF0, 16 bytes long.
 Data: <X&#132;{&#254;&#203;           > 58 84 7B FE CB 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001CBFE7B7490, 16 bytes long.
 Data: <0&#132;{&#254;&#203;           > 30 84 7B FE CB 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001CBFE7B21A0, 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 0x000001CBFE7B79E0, 16 bytes long.
 Data: <  z&#254;&#203;           > 08 03 7A FE CB 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001CBFE7B2F80, 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 0x000001CBFE7B7D50, 16 bytes long.
 Data: <&#224; z&#254;&#203;           > E0 02 7A FE CB 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CBFE7B7EE0, 16 bytes long.
 Data: <&#184; z&#254;&#203;           > B8 02 7A FE CB 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CBFE7B7C10, 16 bytes long.
 Data: <  z&#254;&#203;           > 90 02 7A FE CB 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CBFE7B7CB0, 16 bytes long.
 Data: <h z&#254;&#203;           > 68 02 7A FE CB 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CBFE7B7530, 16 bytes long.
 Data: <@ z&#254;&#203;           > 40 02 7A FE CB 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001CBFE7B7FD0, 16 bytes long.
 Data: <  z&#254;&#203;           > 18 02 7A FE CB 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CBFE7B3220, 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 0x000001CBFE7B7850, 16 bytes long.
 Data: <&#240; z&#254;&#203;           > F0 01 7A FE CB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CBFE7A01F0, 320 bytes long.
 Data: <Px{&#254;&#203;    2{&#254;&#203;   > 50 78 7B FE CB 01 00 00 20 32 7B FE CB 01 00 00 
{281} normal block at 0x000001CBFE7B7B20, 16 bytes long.
 Data: < &#132;{&#254;&#203;           > 10 84 7B FE CB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CBFE7B8160, 16 bytes long.
 Data: <&#232;&#131;{&#254;&#203;           > E8 83 7B FE CB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CBFE7B36A0, 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 0x000001CBFE7B7D00, 16 bytes long.
 Data: <&#192;&#131;{&#254;&#203;           > C0 83 7B FE CB 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CBFE7B3BE0, 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 0x000001CBFE7B7350, 16 bytes long.
 Data: < &#131;{&#254;&#203;           > 08 83 7B FE CB 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CBFE7B7AD0, 16 bytes long.
 Data: <&#224;&#130;{&#254;&#203;           > E0 82 7B FE CB 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001CBFE7B7A30, 16 bytes long.
 Data: <&#184;&#130;{&#254;&#203;           > B8 82 7B FE CB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CBFE7B7B70, 16 bytes long.
 Data: < &#130;{&#254;&#203;           > 90 82 7B FE CB 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001CBFE7B7E40, 16 bytes long.
 Data: <h&#130;{&#254;&#203;           > 68 82 7B FE CB 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CBFE7B7800, 16 bytes long.
 Data: <@&#130;{&#254;&#203;           > 40 82 7B FE CB 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CBFE7B77B0, 16 bytes long.
 Data: <  {&#254;&#203;           > 20 1E 7B FE CB 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CBFE7B1E20, 40 bytes long.
 Data: <&#176;w{&#254;&#203;    &#185; &#255;&#203;   > B0 77 7B FE CB 01 00 00 10 B9 13 FF CB 01 00 00 
{267} normal block at 0x000001CBFE7B7C60, 16 bytes long.
 Data: < &#130;{&#254;&#203;           > 20 82 7B FE CB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CBFE7B7210, 16 bytes long.
 Data: <&#248; {&#254;&#203;           > F8 81 7B FE CB 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CBFE7B33A0, 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 0x000001CBFE7B8110, 16 bytes long.
 Data: <&#208; {&#254;&#203;           > D0 81 7B FE CB 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001CBFE7B81D0, 992 bytes long.
 Data: <  {&#254;&#203;   &#160;3{&#254;&#203;   > 10 81 7B FE CB 01 00 00 A0 33 7B FE CB 01 00 00 
{99} normal block at 0x000001CBFE7B34C0, 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 0x000001CBFE7B0280, 16 bytes long.
 Data: <&#176; {&#254;&#203;           > B0 1D 7B FE CB 01 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x000001CBFE7B1DB0, 40 bytes long.
 Data: <  {&#254;&#203;   &#192;4{&#254;&#203;   > 80 02 7B FE CB 01 00 00 C0 34 7B FE CB 01 00 00 
{76} normal block at 0x000001CBFE7AFA60, 16 bytes long.
 Data: < &#234; &#228;&#246;           > 80 EA 08 E4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001CBFE7AFB00, 16 bytes long.
 Data: <@&#233; &#228;&#246;           > 40 E9 08 E4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001CBFE7B0320, 16 bytes long.
 Data: <&#248;W &#228;&#246;           > F8 57 05 E4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001CBFE7B0780, 16 bytes long.
 Data: <&#216;W &#228;&#246;           > D8 57 05 E4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001CBFE7AFC90, 16 bytes long.
 Data: <P  &#228;&#246;           > 50 04 05 E4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001CBFE7AF970, 16 bytes long.
 Data: <0  &#228;&#246;           > 30 04 05 E4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001CBFE7B05A0, 16 bytes long.
 Data: <&#224;  &#228;&#246;           > E0 02 05 E4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001CBFE7B0050, 16 bytes long.
 Data: <   &#228;&#246;           > 10 04 05 E4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001CBFE7B06E0, 16 bytes long.
 Data: <p  &#228;&#246;           > 70 04 05 E4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CBFE7B0000, 16 bytes long.
 Data: < &#192; &#228;&#246;           > 18 C0 03 E4 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra