Task 38672173
| Name | test_744-GPUGRID_TEST_ATM_40STEP_20261023-7-40-RND0042_0 |
| Workunit | 31614340 |
| Created | 25 Oct 2026, 22:39:57 UTC |
| Sent | 25 Oct 2026, 22:39:59 UTC |
| Report deadline | 30 Oct 2026, 22:39:59 UTC |
| Received | 26 Oct 2026, 1:07:18 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 561610 |
| Run time | 43 min 7 sec |
| CPU time | 41 min 17 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 5,156.89 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 666.34 MB |
| Peak swap size | 5.22 GB |
| Peak disk usage | 3.49 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:41:34 (291800): wrapper (7.9.26016): starting
18:41:34 (291800): 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
18:41:35 (291800): Library/usr/bin/tar.exe exited; CPU time 0.015625
18:41:35 (291800): 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\1\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\1\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) : {3835124} normal block at 0x0000020DE9E1E050, 8 bytes long.
Data: < > 00 00 D9 E9 0D 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x0000020DEBA95910, 1080 bytes long.
Data: <0p L > 30 70 04 00 CD CD CD CD 4C 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000020DE9E21D10, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
21:04:59 (291996): wrapper (7.9.26016): starting
21:04:59 (291996): 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\1\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
21:06:33 (291996): C:/Windows/system32/cmd.exe exited; CPU time 65.468750
21:06:33 (291996): 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: 1784824 bytes.
Dumping objects ->
{1555} normal block at 0x000001882D6E47C0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1544} normal block at 0x000001882D6E4520, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1533} normal block at 0x000001882D6E49F0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1522} normal block at 0x000001882D6E4750, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1511} normal block at 0x000001882D6E46E0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1480} normal block at 0x000001882D6D97D0, 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) : {1467} normal block at 0x000001882D6E6280, 8 bytes long.
Data: < - > 00 00 B5 2D 88 01 00 00
{308} normal block at 0x000001882D6E6820, 8 bytes long.
Data: < sn- > 90 73 6E 2D 88 01 00 00
{299} normal block at 0x000001882D6D6AB0, 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 0x000001882D6E5FB0, 16 bytes long.
Data: < rn- > 98 72 6E 2D 88 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001882D6E6F00, 16 bytes long.
Data: <prn- > 70 72 6E 2D 88 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001882D6E00F0, 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 0x000001882D6E6320, 16 bytes long.
Data: <Hrn- > 48 72 6E 2D 88 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001882D6E6EB0, 16 bytes long.
Data: < rn- > 20 72 6E 2D 88 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001882D6E67D0, 16 bytes long.
Data: < qn- > F8 71 6E 2D 88 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001882D6E6E60, 16 bytes long.
Data: < qn- > D0 71 6E 2D 88 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001882D6E4830, 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 0x000001882D6E63C0, 16 bytes long.
Data: <X l- > 58 BB 6C 2D 88 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001882D6DF9D0, 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 0x000001882D6E6730, 16 bytes long.
Data: <0 l- > 30 BB 6C 2D 88 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001882D6E6E10, 16 bytes long.
Data: < l- > 08 BB 6C 2D 88 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001882D6E6A00, 16 bytes long.
Data: < l- > E0 BA 6C 2D 88 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001882D6E65A0, 16 bytes long.
Data: < l- > B8 BA 6C 2D 88 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001882D6E6D70, 16 bytes long.
Data: < l- > 90 BA 6C 2D 88 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001882D6E6B90, 16 bytes long.
Data: <h l- > 68 BA 6C 2D 88 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001882D6E0750, 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 0x000001882D6E6690, 16 bytes long.
Data: <@ l- > 40 BA 6C 2D 88 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001882D6CBA40, 320 bytes long.
Data: < fn- P n- > 90 66 6E 2D 88 01 00 00 50 07 6E 2D 88 01 00 00
{278} normal block at 0x000001882D6E6D20, 16 bytes long.
Data: < qn- > B0 71 6E 2D 88 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001882D6E6550, 16 bytes long.
Data: < qn- > 88 71 6E 2D 88 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001882D6DFB50, 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 0x000001882D6E61E0, 16 bytes long.
Data: <`qn- > 60 71 6E 2D 88 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001882D6DFE50, 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 0x000001882D6E6140, 16 bytes long.
Data: < pn- > A8 70 6E 2D 88 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001882D6E6000, 16 bytes long.
Data: < pn- > 80 70 6E 2D 88 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001882D6E6CD0, 16 bytes long.
Data: <Xpn- > 58 70 6E 2D 88 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001882D6E6230, 16 bytes long.
Data: <0pn- > 30 70 6E 2D 88 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001882D6E6C80, 16 bytes long.
Data: < pn- > 08 70 6E 2D 88 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001882D6E6DC0, 16 bytes long.
Data: < on- > E0 6F 6E 2D 88 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001882D6E6640, 16 bytes long.
Data: < Cn- > D0 43 6E 2D 88 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001882D6E43D0, 40 bytes long.
Data: <@fn- m- > 40 66 6E 2D 88 01 00 00 D0 97 6D 2D 88 01 00 00
{264} normal block at 0x000001882D6E6910, 16 bytes long.
Data: < on- > C0 6F 6E 2D 88 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001882D6E6B40, 16 bytes long.
Data: < on- > 98 6F 6E 2D 88 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001882D6DF910, 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 0x000001882D6E6370, 16 bytes long.
Data: <pon- > 70 6F 6E 2D 88 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001882D6E6F70, 992 bytes long.
Data: <pcn- m- > 70 63 6E 2D 88 01 00 00 10 F9 6D 2D 88 01 00 00
{96} normal block at 0x000001882D6DFA30, 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 0x000001882D6DDE30, 16 bytes long.
Data: <pFn- > 70 46 6E 2D 88 01 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x000001882D6E4670, 40 bytes long.
Data: <0 m- 0 m- > 30 DE 6D 2D 88 01 00 00 30 FA 6D 2D 88 01 00 00
{73} normal block at 0x000001882D6DE0B0, 16 bytes long.
Data: < XA > 80 EA 58 41 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001882D6DDBB0, 16 bytes long.
Data: <@ XA > 40 E9 58 41 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001882D6DDD90, 16 bytes long.
Data: < WUA > F8 57 55 41 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001882D6DE510, 16 bytes long.
Data: < WUA > D8 57 55 41 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001882D6DE3D0, 16 bytes long.
Data: <P UA > 50 04 55 41 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001882D6DDDE0, 16 bytes long.
Data: <0 UA > 30 04 55 41 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001882D6DE6F0, 16 bytes long.
Data: < UA > E0 02 55 41 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001882D6DE2E0, 16 bytes long.
Data: < UA > 10 04 55 41 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001882D6DE330, 16 bytes long.
Data: <p UA > 70 04 55 41 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001882D6DE790, 16 bytes long.
Data: < SA > 18 C0 53 41 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra