Task 38657732
| Name | test_681-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND9495_0 |
| Workunit | 31601358 |
| Created | 24 Oct 2026, 11:58:18 UTC |
| Sent | 24 Oct 2026, 12:28:01 UTC |
| Report deadline | 29 Oct 2026, 12:28:01 UTC |
| Received | 24 Oct 2026, 14:13:24 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 654681 |
| Run time | 23 min 9 sec |
| CPU time | 21 min 57 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 14,564.90 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 720.46 MB |
| Peak swap size | 6.86 GB |
| Peak disk usage | 2.97 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
10:50:36 (5680): wrapper (7.9.26016): starting
10:50:36 (5680): 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
10:50:37 (5680): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:50:37 (5680): 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 'D:\APPs\BOINC\Data\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 'D:\APPs\BOINC\Data\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
11:13:05 (5680): C:/Windows/system32/cmd.exe exited; CPU time 1317.015625
11:13:05 (5680): called boinc_finish(0)
0 bytes in 0 Free Blocks.
192 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: 26292581 bytes.
Dumping objects ->
{3835626} normal block at 0x0000021D17101C10, 48 bytes long.
Data: <PATH=D:\APPs\BOI> 50 41 54 48 3D 44 3A 5C 41 50 50 73 5C 42 4F 49
{3835615} normal block at 0x0000021D171C2DA0, 32 bytes long.
Data: <HOME=D:\APPs\BOI> 48 4F 4D 45 3D 44 3A 5C 41 50 50 73 5C 42 4F 49
{3835604} normal block at 0x0000021D171C30A0, 32 bytes long.
Data: <TMP=D:\APPs\BOIN> 54 4D 50 3D 44 3A 5C 41 50 50 73 5C 42 4F 49 4E
{3835593} normal block at 0x0000021D171C2D40, 32 bytes long.
Data: <TEMP=D:\APPs\BOI> 54 45 4D 50 3D 44 3A 5C 41 50 50 73 5C 42 4F 49
{3835582} normal block at 0x0000021D15185580, 48 bytes long.
Data: <TMPDIR=D:\APPs\B> 54 4D 50 44 49 52 3D 44 3A 5C 41 50 50 73 5C 42
{3835551} normal block at 0x0000021D151854A0, 48 bytes long.
Data: <PATH=D:\APPs\BOI> 50 41 54 48 3D 44 3A 5C 41 50 50 73 5C 42 4F 49
..\api\boinc_api.cpp(309) : {3835538} normal block at 0x0000021D1517E960, 8 bytes long.
Data: < T > 00 00 54 15 1D 02 00 00
{3834065} normal block at 0x0000021D1517DBA0, 8 bytes long.
Data: < > 90 EA 08 17 1D 02 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000021D15181E20, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x0000021D15176940, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x0000021D15186F10, 16 bytes long.
Data: < s > 98 73 18 15 1D 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000021D15186B50, 16 bytes long.
Data: <ps > 70 73 18 15 1D 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000021D1517FA10, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x0000021D15186880, 16 bytes long.
Data: <Hs > 48 73 18 15 1D 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000021D15186C40, 16 bytes long.
Data: < s > 20 73 18 15 1D 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000021D15186BF0, 16 bytes long.
Data: < r > F8 72 18 15 1D 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000021D15186830, 16 bytes long.
Data: < r > D0 72 18 15 1D 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000021D15185820, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x0000021D15186DD0, 16 bytes long.
Data: < > F8 EF 16 15 1D 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000021D1517FC50, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x0000021D15186740, 16 bytes long.
Data: < > D0 EF 16 15 1D 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000021D151861A0, 16 bytes long.
Data: < > A8 EF 16 15 1D 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000021D15186A10, 16 bytes long.
Data: < > 80 EF 16 15 1D 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000021D15186B00, 16 bytes long.
Data: <X > 58 EF 16 15 1D 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000021D151869C0, 16 bytes long.
Data: <0 > 30 EF 16 15 1D 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000021D151863D0, 16 bytes long.
Data: < > 08 EF 16 15 1D 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000021D15180070, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x0000021D15186330, 16 bytes long.
Data: < > E0 EE 16 15 1D 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000021D1516EEE0, 320 bytes long.
Data: <0c p > 30 63 18 15 1D 02 00 00 70 00 18 15 1D 02 00 00
{278} normal block at 0x0000021D15186D80, 16 bytes long.
Data: < r > B0 72 18 15 1D 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000021D15186150, 16 bytes long.
Data: < r > 88 72 18 15 1D 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000021D15180250, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x0000021D151862E0, 16 bytes long.
Data: <`r > 60 72 18 15 1D 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000021D1517FDD0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x0000021D15186600, 16 bytes long.
Data: < q > A8 71 18 15 1D 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000021D15186650, 16 bytes long.
Data: < q > 80 71 18 15 1D 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000021D15186EC0, 16 bytes long.
Data: <Xq > 58 71 18 15 1D 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000021D15186290, 16 bytes long.
Data: <0q > 30 71 18 15 1D 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000021D151866F0, 16 bytes long.
Data: < q > 08 71 18 15 1D 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000021D15187000, 16 bytes long.
Data: < p > E0 70 18 15 1D 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000021D15186E70, 16 bytes long.
Data: <@W > 40 57 18 15 1D 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000021D15185740, 40 bytes long.
Data: <pn T > 70 6E 18 15 1D 02 00 00 A0 54 18 15 1D 02 00 00
{264} normal block at 0x0000021D15186E20, 16 bytes long.
Data: < p > C0 70 18 15 1D 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000021D151861F0, 16 bytes long.
Data: < p > 98 70 18 15 1D 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000021D151800D0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x0000021D15186FB0, 16 bytes long.
Data: <pp > 70 70 18 15 1D 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000021D15187070, 992 bytes long.
Data: < o > B0 6F 18 15 1D 02 00 00 D0 00 18 15 1D 02 00 00
{96} normal block at 0x0000021D151801F0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x0000021D1517E190, 16 bytes long.
Data: < X > 90 58 18 15 1D 02 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x0000021D15185890, 40 bytes long.
Data: < > 90 E1 17 15 1D 02 00 00 F0 01 18 15 1D 02 00 00
{71} normal block at 0x0000021D1517DB50, 16 bytes long.
Data: < 0 > 80 EA 30 20 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000021D1517DA60, 16 bytes long.
Data: <@ 0 > 40 E9 30 20 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000021D1517E140, 16 bytes long.
Data: < W- > F8 57 2D 20 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000021D1517E2D0, 16 bytes long.
Data: < W- > D8 57 2D 20 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000021D1517E0F0, 16 bytes long.
Data: <P - > 50 04 2D 20 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000021D1517DA10, 16 bytes long.
Data: <0 - > 30 04 2D 20 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000021D1517E6E0, 16 bytes long.
Data: < - > E0 02 2D 20 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000021D1517E730, 16 bytes long.
Data: < - > 10 04 2D 20 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000021D1517E5A0, 16 bytes long.
Data: <p - > 70 04 2D 20 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000021D1517E7D0, 16 bytes long.
Data: < + > 18 C0 2B 20 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra