Task 38676546
| Name | test_369-GPUGRID_TEST_ATM_40STEP_20261023-14-40-RND1528_0 |
| Workunit | 31618452 |
| Created | 26 Oct 2026, 11:38:25 UTC |
| Sent | 26 Oct 2026, 11:38:28 UTC |
| Report deadline | 31 Oct 2026, 11:38:28 UTC |
| Received | 27 Oct 2026, 0:12:09 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 636059 |
| Run time | 1 hours 4 min 54 sec |
| CPU time | 25 min 31 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 5,302.81 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 914.48 MB |
| Peak swap size | 5.27 GB |
| Peak disk usage | 4.44 GB |
Stderr output
<core_client_version>7.16.7</core_client_version>
<![CDATA[
<stderr_txt>
07:43:52 (22508): wrapper (7.9.26016): starting
07:43:52 (22508): 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
07:43:54 (22508): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:43:54 (22508): 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\9\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\9\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) : {3835557} normal block at 0x00000257375792C0, 8 bytes long.
Data: < T7W > 00 00 54 37 57 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833970} normal block at 0x0000025739267810, 1080 bytes long.
Data: <l @ > 6C 08 00 00 CD CD CD CD 40 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x00000257375701B0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
18:05:09 (16888): wrapper (7.9.26016): starting
18:05:09 (16888): 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\9\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850240} normal block at 0x000002243D6992C0, 8 bytes long.
Data: < ?$ > 00 00 11 3F 24 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848653} normal block at 0x000002243F380560, 1080 bytes long.
Data: < Z > F8 5A 00 00 CD CD CD CD AC 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000002243D690430, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
19:32:01 (28320): wrapper (7.9.26016): starting
19:32:01 (28320): 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\9\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
20:06:34 (28320): C:/Windows/system32/cmd.exe exited; CPU time 913.437500
20:06:34 (28320): called boinc_finish(0)
0 bytes in 0 Free Blocks.
524 bytes in 8 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: 33139958 bytes.
Dumping objects ->
{3850329} normal block at 0x00000260EEA8CE00, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850318} normal block at 0x00000260EEA8CEE0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850307} normal block at 0x00000260EEA8D1F0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3850296} normal block at 0x00000260ECE82580, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850285} normal block at 0x00000260ECE82510, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3850254} normal block at 0x00000260EE9E0F50, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850243} normal block at 0x00000260EEA824D0, 134 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {3850240} normal block at 0x00000260ECE79810, 8 bytes long.
Data: < }î` > 00 00 7D EE 60 02 00 00
{3849438} normal block at 0x00000260EEA81A40, 134 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3848654} normal block at 0x00000260ECE78A50, 8 bytes long.
Data: < ²µî` > A0 B2 B5 EE 60 02 00 00
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x00000260ECE706B0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x00000260ECE6E790, 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 0x00000260ECE84C50, 16 bytes long.
Data: <(Qèì` > 28 51 E8 EC 60 02 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x00000260ECE84700, 16 bytes long.
Data: < Qèì` > 00 51 E8 EC 60 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x00000260ECE7E830, 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 0x00000260ECE84660, 16 bytes long.
Data: <ØPèì` > D8 50 E8 EC 60 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000260ECE84C00, 16 bytes long.
Data: <°Pèì` > B0 50 E8 EC 60 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000260ECE84A20, 16 bytes long.
Data: < Pèì` > 88 50 E8 EC 60 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000260ECE84610, 16 bytes long.
Data: <`Pèì` > 60 50 E8 EC 60 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000260ECE82820, 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 0x00000260ECE84D90, 16 bytes long.
Data: < ¼æì` > 08 BC E6 EC 60 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000260ECE7DED0, 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 0x00000260ECE84070, 16 bytes long.
Data: <à»æì` > E0 BB E6 EC 60 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000260ECE84BB0, 16 bytes long.
Data: <¸»æì` > B8 BB E6 EC 60 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000260ECE840C0, 16 bytes long.
Data: < »æì` > 90 BB E6 EC 60 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000260ECE845C0, 16 bytes long.
Data: <h»æì` > 68 BB E6 EC 60 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000260ECE843E0, 16 bytes long.
Data: <@»æì` > 40 BB E6 EC 60 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000260ECE844D0, 16 bytes long.
Data: < »æì` > 18 BB E6 EC 60 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000260ECE7E710, 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 0x00000260ECE84570, 16 bytes long.
Data: <ðºæì` > F0 BA E6 EC 60 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000260ECE6BAF0, 320 bytes long.
Data: <pEèì` ççì` > 70 45 E8 EC 60 02 00 00 10 E7 E7 EC 60 02 00 00
{281} normal block at 0x00000260ECE84480, 16 bytes long.
Data: <@Pèì` > 40 50 E8 EC 60 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000260ECE84840, 16 bytes long.
Data: < Pèì` > 18 50 E8 EC 60 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000260ECE7E7D0, 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 0x00000260ECE84390, 16 bytes long.
Data: <ðOèì` > F0 4F E8 EC 60 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000260ECE7E110, 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 0x00000260ECE84750, 16 bytes long.
Data: <8Oèì` > 38 4F E8 EC 60 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000260ECE84520, 16 bytes long.
Data: < Oèì` > 10 4F E8 EC 60 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000260ECE84340, 16 bytes long.
Data: <èNèì` > E8 4E E8 EC 60 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000260ECE83F30, 16 bytes long.
Data: <ÀNèì` > C0 4E E8 EC 60 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000260ECE84430, 16 bytes long.
Data: < Nèì` > 98 4E E8 EC 60 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000260ECE84980, 16 bytes long.
Data: <pNèì` > 70 4E E8 EC 60 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000260ECE849D0, 16 bytes long.
Data: <À#èì` > C0 23 E8 EC 60 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000260ECE823C0, 40 bytes long.
Data: <ÐIèì` P žî` > D0 49 E8 EC 60 02 00 00 50 0F 9E EE 60 02 00 00
{267} normal block at 0x00000260ECE842F0, 16 bytes long.
Data: <PNèì` > 50 4E E8 EC 60 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000260ECE842A0, 16 bytes long.
Data: <(Nèì` > 28 4E E8 EC 60 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000260ECE7E470, 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 0x00000260ECE84CA0, 16 bytes long.
Data: < Nèì` > 00 4E E8 EC 60 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000260ECE84E00, 992 bytes long.
Data: < Lèì` päçì` > A0 4C E8 EC 60 02 00 00 70 E4 E7 EC 60 02 00 00
{99} normal block at 0x00000260ECE7D9F0, 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 0x00000260ECE793B0, 16 bytes long.
Data: <°'èì` > B0 27 E8 EC 60 02 00 00 00 00 00 00 00 00 00 00
{97} normal block at 0x00000260ECE827B0, 40 bytes long.
Data: <°“çì` ðÙçì` > B0 93 E7 EC 60 02 00 00 F0 D9 E7 EC 60 02 00 00
{76} normal block at 0x00000260ECE78E10, 16 bytes long.
Data: < êld÷ > 80 EA 6C 64 F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x00000260ECE78EB0, 16 bytes long.
Data: <@éld÷ > 40 E9 6C 64 F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x00000260ECE794F0, 16 bytes long.
Data: <øWid÷ > F8 57 69 64 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x00000260ECE78AA0, 16 bytes long.
Data: <ØWid÷ > D8 57 69 64 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x00000260ECE794A0, 16 bytes long.
Data: <P id÷ > 50 04 69 64 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000260ECE79680, 16 bytes long.
Data: <0 id÷ > 30 04 69 64 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000260ECE79630, 16 bytes long.
Data: <à id÷ > E0 02 69 64 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000260ECE79720, 16 bytes long.
Data: < id÷ > 10 04 69 64 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000260ECE78F00, 16 bytes long.
Data: <p id÷ > 70 04 69 64 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000260ECE79860, 16 bytes long.
Data: < Àgd÷ > 18 C0 67 64 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra