Task 38693268
| Name | test_722-GPUGRID_TEST_ATM_40STEP_20261023-15-40-RND0547_0 |
| Workunit | 31634088 |
| Created | 30 Oct 2026, 8:33:07 UTC |
| Sent | 30 Oct 2026, 8:33:09 UTC |
| Report deadline | 4 Nov 2026, 8:33:09 UTC |
| Received | 1 Nov 2026, 8:35:38 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 654705 |
| Run time | 41 min 52 sec |
| CPU time | 36 min 49 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 12,138.02 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 727.48 MB |
| Peak swap size | 6.87 GB |
| Peak disk usage | 4.13 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
16:06:34 (20004): wrapper (7.9.26016): starting
16:06:34 (20004): 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
16:06:36 (20004): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:06:36 (20004): 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) : {3835411} normal block at 0x00000255CA709600, 8 bytes long.
Data: < U > 00 00 B8 CA 55 02 00 00
..\lib\diagnostics_win.cpp(417) : {3834036} normal block at 0x00000255CA7DEA60, 1080 bytes long.
Data: < * X > 88 2A 00 00 CD CD CD CD 58 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x00000255CA6F0380, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
17:01:51 (680): wrapper (7.9.26016): starting
17:01:51 (680): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ƒTƒuƒfƒBƒŒƒNƒgƒŠ‚Ü‚½‚̓tƒ@ƒCƒ‹ C:\ProgramData\BOINC\slots\0\tmp ‚ÍŠù‚É‘¶Ý‚µ‚Ü‚·B
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
17:34:01 (680): C:/Windows/system32/cmd.exe exited; CPU time 1733.390625
17:34:01 (680): 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: 28295578 bytes.
Dumping objects ->
{1763} normal block at 0x000002D43D1A9850, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1752} normal block at 0x000002D43D1A9700, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1741} normal block at 0x000002D43D1A9D20, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1730} normal block at 0x000002D43D1A9A80, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1719} normal block at 0x000002D43D1A9A10, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1688} normal block at 0x000002D43D18E840, 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) : {1675} normal block at 0x000002D43D1A7790, 8 bytes long.
Data: < n= > 00 00 6E 3D D4 02 00 00
{301} normal block at 0x000002D43D1A7BA0, 8 bytes long.
Data: < = > 20 B6 1A 3D D4 02 00 00
{292} normal block at 0x000002D43D195370, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{291} normal block at 0x000002D43D1A7060, 16 bytes long.
Data: <( = > 28 B5 1A 3D D4 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002D43D1A6FC0, 16 bytes long.
Data: < = > 00 B5 1A 3D D4 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002D43D1A5510, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{288} normal block at 0x000002D43D1A7F10, 16 bytes long.
Data: < = > D8 B4 1A 3D D4 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002D43D1A7290, 16 bytes long.
Data: < = > B0 B4 1A 3D D4 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002D43D1A7E20, 16 bytes long.
Data: < = > 88 B4 1A 3D D4 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002D43D1A7DD0, 16 bytes long.
Data: <` = > 60 B4 1A 3D D4 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002D43D1A9BD0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x000002D43D1A7970, 16 bytes long.
Data: <8 = > 38 AF 1A 3D D4 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002D43D1A5930, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x000002D43D1A7330, 16 bytes long.
Data: < = > 10 AF 1A 3D D4 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002D43D1A78D0, 16 bytes long.
Data: < = > E8 AE 1A 3D D4 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002D43D1A7EC0, 16 bytes long.
Data: < = > C0 AE 1A 3D D4 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002D43D1A7B50, 16 bytes long.
Data: < = > 98 AE 1A 3D D4 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002D43D1A7D30, 16 bytes long.
Data: <p = > 70 AE 1A 3D D4 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002D43D1A7880, 16 bytes long.
Data: <H = > 48 AE 1A 3D D4 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002D43D1A50F0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{273} normal block at 0x000002D43D1A7470, 16 bytes long.
Data: < = > 20 AE 1A 3D D4 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002D43D1AAE20, 320 bytes long.
Data: <pt = P = > 70 74 1A 3D D4 02 00 00 F0 50 1A 3D D4 02 00 00
{271} normal block at 0x000002D43D1A7830, 16 bytes long.
Data: <@ = > 40 B4 1A 3D D4 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002D43D1A7B00, 16 bytes long.
Data: < = > 18 B4 1A 3D D4 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002D43D1A4F70, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{268} normal block at 0x000002D43D1A77E0, 16 bytes long.
Data: < = > F0 B3 1A 3D D4 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002D43D1A5C90, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{266} normal block at 0x000002D43D1A7010, 16 bytes long.
Data: <8 = > 38 B3 1A 3D D4 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002D43D1A7A60, 16 bytes long.
Data: < = > 10 B3 1A 3D D4 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002D43D1A7CE0, 16 bytes long.
Data: < = > E8 B2 1A 3D D4 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002D43D1A7BF0, 16 bytes long.
Data: < = > C0 B2 1A 3D D4 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002D43D1A79C0, 16 bytes long.
Data: < = > 98 B2 1A 3D D4 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002D43D1A7C90, 16 bytes long.
Data: <p = > 70 B2 1A 3D D4 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002D43D1A7510, 16 bytes long.
Data: < = > 90 96 1A 3D D4 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002D43D1A9690, 40 bytes long.
Data: < u = @ = > 10 75 1A 3D D4 02 00 00 40 E8 18 3D D4 02 00 00
{257} normal block at 0x000002D43D1A7AB0, 16 bytes long.
Data: <P = > 50 B2 1A 3D D4 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002D43D1A7920, 16 bytes long.
Data: <( = > 28 B2 1A 3D D4 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000002D43D1A5450, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{254} normal block at 0x000002D43D1A7420, 16 bytes long.
Data: < = > 00 B2 1A 3D D4 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000002D43D1AB200, 992 bytes long.
Data: < t = PT = > 20 74 1A 3D D4 02 00 00 50 54 1A 3D D4 02 00 00
{89} normal block at 0x000002D43D1A5DB0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x000002D43D1A7740, 16 bytes long.
Data: < = > A0 99 1A 3D D4 02 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x000002D43D1A99A0, 40 bytes long.
Data: <@w = ] = > 40 77 1A 3D D4 02 00 00 B0 5D 1A 3D D4 02 00 00
{64} normal block at 0x000002D43D19F2B0, 16 bytes long.
Data: < % > 80 EA ED 25 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002D43D19F210, 16 bytes long.
Data: <@ % > 40 E9 ED 25 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002D43D19F1C0, 16 bytes long.
Data: < W % > F8 57 EA 25 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002D43D19F260, 16 bytes long.
Data: < W % > D8 57 EA 25 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002D43D19F170, 16 bytes long.
Data: <P % > 50 04 EA 25 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002D43D19F120, 16 bytes long.
Data: <0 % > 30 04 EA 25 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000002D43D19F530, 16 bytes long.
Data: < % > E0 02 EA 25 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000002D43D19F080, 16 bytes long.
Data: < % > 10 04 EA 25 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000002D43D19F440, 16 bytes long.
Data: <p % > 70 04 EA 25 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000002D43D19F030, 16 bytes long.
Data: < % > 18 C0 E8 25 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra