Task 38670370

Name test_52-GPUGRID_TEST_ATM_40STEP_20261023-18-40-RND8299_0
Workunit 31612624
Created 25 Oct 2026, 17:19:34 UTC
Sent 25 Oct 2026, 17:19:40 UTC
Report deadline 30 Oct 2026, 17:19:40 UTC
Received 25 Oct 2026, 18:42:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 607579
Run time 29 min 45 sec
CPU time 28 min 2 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 21,377.06 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 720.82 MB
Peak swap size 9.93 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
18:20:37 (26264): wrapper (7.9.26016): starting
18:20:37 (26264): 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
18:20:38 (26264): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:20:38 (26264): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835481} normal block at 0x000001FD5158FBC0, 8 bytes long.
 Data: <  TQ    > 00 00 54 51 FD 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833966} normal block at 0x000001FD5166E5E0, 1080 bytes long.
 Data: <        0       > E4 BC 00 00 CD CD CD CD 30 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001FD51591550, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
18:51:32 (18944): wrapper (7.9.26016): starting
18:51:32 (18944): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1823} normal block at 0x000001D321916410, 8 bytes long.
 Data: <  9#    > 00 00 39 23 D3 01 00 00 
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x000001D321916CB0, 1080 bytes long.
 Data: <        L       > 80 C2 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00 
Object dump complete.
19:06:59 (50852): wrapper (7.9.26016): starting
19:06:59 (50852): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1823} normal block at 0x000001C5C2746140, 8 bytes long.
 Data: <  q     > 00 00 71 C2 C5 01 00 00 
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x000001C5C2746CB0, 1080 bytes long.
 Data: <        D       > BC C5 00 00 CD CD CD CD 44 01 00 00 00 00 00 00 
Object dump complete.
19:33:37 (11172): wrapper (7.9.26016): starting
19:33:37 (11172): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
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
19:42:18 (11172): C:/Windows/system32/cmd.exe exited; CPU time 497.843750
19:42:18 (11172): 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: 12218958 bytes.
Dumping objects ->
{1911} normal block at 0x00000219B16B4B00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1900} normal block at 0x00000219B16B4CC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1889} normal block at 0x00000219B16B4B70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1878} normal block at 0x00000219B16B4E80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1867} normal block at 0x00000219B16B50B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1836} normal block at 0x00000219B169F6A0, 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) : {1823} normal block at 0x00000219B16B6230, 8 bytes long.
 Data: <  f     > 00 00 66 B1 19 02 00 00 
{309} normal block at 0x00000219B16B5970, 8 bytes long.
 Data: < lk     > B0 6C 6B B1 19 02 00 00 
{300} normal block at 0x00000219B16A68F0, 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 0x00000219B16B67D0, 16 bytes long.
 Data: < kk             > B8 6B 6B B1 19 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000219B16B5A60, 16 bytes long.
 Data: < kk             > 90 6B 6B B1 19 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000219B16ADB70, 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 0x00000219B16B60A0, 16 bytes long.
 Data: <hkk             > 68 6B 6B B1 19 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000219B16B64B0, 16 bytes long.
 Data: <@kk             > 40 6B 6B B1 19 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000219B16B6050, 16 bytes long.
 Data: < kk             > 18 6B 6B B1 19 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000219B16B6780, 16 bytes long.
 Data: < jk             > F0 6A 6B B1 19 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000219B16B4E10, 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 0x00000219B16B5E20, 16 bytes long.
 Data: <  j             > 18 94 6A B1 19 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000219B16AD630, 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 0x00000219B16B5F60, 16 bytes long.
 Data: <  j             > F0 93 6A B1 19 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000219B16B6190, 16 bytes long.
 Data: <  j             > C8 93 6A B1 19 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000219B16B5DD0, 16 bytes long.
 Data: <  j             > A0 93 6A B1 19 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000219B16B5D80, 16 bytes long.
 Data: <x j             > 78 93 6A B1 19 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000219B16B6690, 16 bytes long.
 Data: <P j             > 50 93 6A B1 19 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000219B16B5D30, 16 bytes long.
 Data: <( j             > 28 93 6A B1 19 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000219B16AD870, 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 0x00000219B16B6730, 16 bytes long.
 Data: <  j             > 00 93 6A B1 19 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000219B16A9300, 320 bytes long.
 Data: <0gk     p j     > 30 67 6B B1 19 02 00 00 70 D8 6A B1 19 02 00 00 
{279} normal block at 0x00000219B16B6820, 16 bytes long.
 Data: < jk             > D0 6A 6B B1 19 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000219B16B6410, 16 bytes long.
 Data: < jk             > A8 6A 6B B1 19 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000219B16AD990, 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 0x00000219B16B5A10, 16 bytes long.
 Data: < jk             > 80 6A 6B B1 19 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000219B16ADC90, 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 0x00000219B16B66E0, 16 bytes long.
 Data: < ik             > C8 69 6B B1 19 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000219B16B6640, 16 bytes long.
 Data: < ik             > A0 69 6B B1 19 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000219B16B5CE0, 16 bytes long.
 Data: <xik             > 78 69 6B B1 19 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000219B16B6280, 16 bytes long.
 Data: <Pik             > 50 69 6B B1 19 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000219B16B5920, 16 bytes long.
 Data: <(ik             > 28 69 6B B1 19 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000219B16B58D0, 16 bytes long.
 Data: < ik             > 00 69 6B B1 19 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000219B16B65A0, 16 bytes long.
 Data: <@Pk             > 40 50 6B B1 19 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000219B16B5040, 40 bytes long.
 Data: < ek       i     > A0 65 6B B1 19 02 00 00 A0 F6 69 B1 19 02 00 00 
{265} normal block at 0x00000219B16B5B50, 16 bytes long.
 Data: < hk             > E0 68 6B B1 19 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000219B16B6140, 16 bytes long.
 Data: < hk             > B8 68 6B B1 19 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000219B16AE470, 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 0x00000219B16B6460, 16 bytes long.
 Data: < hk             > 90 68 6B B1 19 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000219B16B6890, 992 bytes long.
 Data: <`dk     p j     > 60 64 6B B1 19 02 00 00 70 E4 6A B1 19 02 00 00 
{97} normal block at 0x00000219B16AD8D0, 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 0x00000219B16AF3F0, 16 bytes long.
 Data: <  j             > 90 EE 6A B1 19 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x00000219B16AEE90, 40 bytes long.
 Data: <  j       j     > F0 F3 6A B1 19 02 00 00 D0 D8 6A B1 19 02 00 00 
{74} normal block at 0x00000219B16AF8A0, 16 bytes long.
 Data: <  r             > 80 EA 72 EA F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000219B16AFEE0, 16 bytes long.
 Data: <@ r             > 40 E9 72 EA F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000219B16AF6C0, 16 bytes long.
 Data: < Wo             > F8 57 6F EA F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000219B16AEFE0, 16 bytes long.
 Data: < Wo             > D8 57 6F EA F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000219B16AF940, 16 bytes long.
 Data: <P o             > 50 04 6F EA F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000219B16AFAD0, 16 bytes long.
 Data: <0 o             > 30 04 6F EA F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000219B16AF170, 16 bytes long.
 Data: <  o             > E0 02 6F EA F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000219B16AF3A0, 16 bytes long.
 Data: <  o             > 10 04 6F EA F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000219B16AF120, 16 bytes long.
 Data: <p o             > 70 04 6F EA F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000219B16AFB20, 16 bytes long.
 Data: <  m             > 18 C0 6D EA F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra