Task 38658831

Name test_629-GPUGRID_TEST_ATM_40STEP_20261023-6-40-RND4532_0
Workunit 31602395
Created 24 Oct 2026, 13:03:25 UTC
Sent 24 Oct 2026, 13:07:05 UTC
Report deadline 29 Oct 2026, 13:07:05 UTC
Received 24 Oct 2026, 13:32:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641223
Run time 22 min 33 sec
CPU time 20 min 25 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 720.67 MB
Peak swap size 6.94 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
06:10:06 (54128): wrapper (7.9.26016): starting
06:10:06 (54128): 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
06:10:07 (54128): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:10:07 (54128): 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
06:32:27 (54128): C:/Windows/system32/cmd.exe exited; CPU time 1225.468750
06:32:27 (54128): 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: 39765537 bytes.
Dumping objects ->
{3836262} normal block at 0x000001C7AEB9BFE0, 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 0x000001C7AEB9C2F0, 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 0x000001C7AEB9C360, 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 0x000001C7AEB71790, 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 0x000001C7AEB71720, 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 0x000001C7B07C7650, 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 0x000001C7AEB6FD10, 8 bytes long.
 Data: <  &#175;&#174;&#199;   > 00 00 AF AE C7 01 00 00 
{3833971} normal block at 0x000001C7AEB6F8B0, 8 bytes long.
 Data: < f&#133;&#176;&#199;   > 90 66 85 B0 C7 01 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000001C7AEB68710, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001C7AEB5FA80, 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 0x000001C7AEB779F0, 16 bytes long.
 Data: < &#130;&#183;&#174;&#199;           > 88 82 B7 AE C7 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001C7AEB771D0, 16 bytes long.
 Data: <`&#130;&#183;&#174;&#199;           > 60 82 B7 AE C7 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001C7AEB72D50, 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 0x000001C7AEB77B30, 16 bytes long.
 Data: <8&#130;&#183;&#174;&#199;           > 38 82 B7 AE C7 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001C7AEB77450, 16 bytes long.
 Data: < &#130;&#183;&#174;&#199;           > 10 82 B7 AE C7 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001C7AEB77180, 16 bytes long.
 Data: <&#232; &#183;&#174;&#199;           > E8 81 B7 AE C7 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C7AEB77590, 16 bytes long.
 Data: <&#192; &#183;&#174;&#199;           > C0 81 B7 AE C7 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C7AEB71B10, 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 0x000001C7AEB77860, 16 bytes long.
 Data: <  &#182;&#174;&#199;           > 08 12 B6 AE C7 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C7AEB73950, 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 0x000001C7AEB770E0, 16 bytes long.
 Data: <&#224; &#182;&#174;&#199;           > E0 11 B6 AE C7 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C7AEB779A0, 16 bytes long.
 Data: <&#184; &#182;&#174;&#199;           > B8 11 B6 AE C7 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C7AEB77720, 16 bytes long.
 Data: <  &#182;&#174;&#199;           > 90 11 B6 AE C7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C7AEB77310, 16 bytes long.
 Data: <h &#182;&#174;&#199;           > 68 11 B6 AE C7 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C7AEB77090, 16 bytes long.
 Data: <@ &#182;&#174;&#199;           > 40 11 B6 AE C7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C7AEB76FF0, 16 bytes long.
 Data: <  &#182;&#174;&#199;           > 18 11 B6 AE C7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C7AEB737D0, 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 0x000001C7AEB77EF0, 16 bytes long.
 Data: <&#240; &#182;&#174;&#199;           > F0 10 B6 AE C7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C7AEB610F0, 320 bytes long.
 Data: <&#240;~&#183;&#174;&#199;   &#208;7&#183;&#174;&#199;   > F0 7E B7 AE C7 01 00 00 D0 37 B7 AE C7 01 00 00 
{281} normal block at 0x000001C7AEB77A40, 16 bytes long.
 Data: <&#160; &#183;&#174;&#199;           > A0 81 B7 AE C7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C7AEB77950, 16 bytes long.
 Data: <x &#183;&#174;&#199;           > 78 81 B7 AE C7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C7AEB73830, 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 0x000001C7AEB77CC0, 16 bytes long.
 Data: <P &#183;&#174;&#199;           > 50 81 B7 AE C7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C7AEB73770, 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 0x000001C7AEB77630, 16 bytes long.
 Data: <  &#183;&#174;&#199;           > 98 80 B7 AE C7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C7AEB77B80, 16 bytes long.
 Data: <p &#183;&#174;&#199;           > 70 80 B7 AE C7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C7AEB77EA0, 16 bytes long.
 Data: <H &#183;&#174;&#199;           > 48 80 B7 AE C7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C7AEB77AE0, 16 bytes long.
 Data: <  &#183;&#174;&#199;           > 20 80 B7 AE C7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C7AEB77540, 16 bytes long.
 Data: <&#248; &#183;&#174;&#199;           > F8 7F B7 AE C7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C7AEB776D0, 16 bytes long.
 Data: <&#208; &#183;&#174;&#199;           > D0 7F B7 AE C7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C7AEB77130, 16 bytes long.
 Data: <@ &#183;&#174;&#199;           > 40 16 B7 AE C7 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C7AEB71640, 40 bytes long.
 Data: <0q&#183;&#174;&#199;   Pv|&#176;&#199;   > 30 71 B7 AE C7 01 00 00 50 76 7C B0 C7 01 00 00 
{267} normal block at 0x000001C7AEB778B0, 16 bytes long.
 Data: <&#176; &#183;&#174;&#199;           > B0 7F B7 AE C7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C7AEB77040, 16 bytes long.
 Data: <  &#183;&#174;&#199;           > 88 7F B7 AE C7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C7AEB73710, 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 0x000001C7AEB77400, 16 bytes long.
 Data: <` &#183;&#174;&#199;           > 60 7F B7 AE C7 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C7AEB77F60, 992 bytes long.
 Data: < t&#183;&#174;&#199;    7&#183;&#174;&#199;   > 00 74 B7 AE C7 01 00 00 10 37 B7 AE C7 01 00 00 
{99} normal block at 0x000001C7AEB73530, 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 0x000001C7AEB6FDB0, 16 bytes long.
 Data: <&#224; &#183;&#174;&#199;           > E0 18 B7 AE C7 01 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x000001C7AEB718E0, 40 bytes long.
 Data: <&#176;&#253;&#182;&#174;&#199;   05&#183;&#174;&#199;   > B0 FD B6 AE C7 01 00 00 30 35 B7 AE C7 01 00 00 
{76} normal block at 0x000001C7AEB6F900, 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 0x000001C7AEB6F7C0, 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 0x000001C7AEB6F720, 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 0x000001C7AEB6F950, 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 0x000001C7AEB6F6D0, 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 0x000001C7AEB6F680, 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 0x000001C7AEB70030, 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 0x000001C7AEB6FCC0, 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 0x000001C7AEB6FEA0, 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 0x000001C7AEB6F630, 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