Task 38656640
| Name | test_311-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND0805_0 |
| Workunit | 31600354 |
| Created | 24 Oct 2026, 10:51:17 UTC |
| Sent | 24 Oct 2026, 10:54:01 UTC |
| Report deadline | 29 Oct 2026, 10:54:01 UTC |
| Received | 24 Oct 2026, 12:51:20 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 654681 |
| Run time | 23 min 10 sec |
| CPU time | 21 min 53 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 | 721.54 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>
09:28:35 (34832): wrapper (7.9.26016): starting
09:28:35 (34832): 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
09:28:36 (34832): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:28:36 (34832): 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
09:51:05 (34832): C:/Windows/system32/cmd.exe exited; CPU time 1313.671875
09:51:05 (34832): 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: 26845551 bytes.
Dumping objects ->
{3835626} normal block at 0x0000024B5A662690, 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 0x0000024B5A727B40, 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 0x0000024B5A727C00, 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 0x0000024B5A727DE0, 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 0x0000024B587955F0, 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 0x0000024B58795580, 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 0x0000024B5878DB00, 8 bytes long.
Data: < XK > 00 00 C5 58 4B 02 00 00
{3834065} normal block at 0x0000024B5878DE20, 8 bytes long.
Data: < ^ZK > 90 EA 5E 5A 4B 02 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000024B58791A60, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x0000024B58787510, 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 0x0000024B58796470, 16 bytes long.
Data: < syXK > 98 73 79 58 4B 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000024B58796EC0, 16 bytes long.
Data: <psyXK > 70 73 79 58 4B 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000024B5878FB90, 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 0x0000024B587960B0, 16 bytes long.
Data: <HsyXK > 48 73 79 58 4B 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000024B58796D30, 16 bytes long.
Data: < syXK > 20 73 79 58 4B 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000024B58796E20, 16 bytes long.
Data: < ryXK > F8 72 79 58 4B 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000024B587961F0, 16 bytes long.
Data: < ryXK > D0 72 79 58 4B 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000024B58795970, 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 0x0000024B58796DD0, 16 bytes long.
Data: <X wXK > 58 F1 77 58 4B 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000024B58790370, 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 0x0000024B58796790, 16 bytes long.
Data: <0 wXK > 30 F1 77 58 4B 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000024B58796C90, 16 bytes long.
Data: < wXK > 08 F1 77 58 4B 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000024B587963D0, 16 bytes long.
Data: < wXK > E0 F0 77 58 4B 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000024B58796FB0, 16 bytes long.
Data: < wXK > B8 F0 77 58 4B 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000024B58796E70, 16 bytes long.
Data: < wXK > 90 F0 77 58 4B 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000024B587966F0, 16 bytes long.
Data: <h wXK > 68 F0 77 58 4B 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000024B587901F0, 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 0x0000024B58796CE0, 16 bytes long.
Data: <@ wXK > 40 F0 77 58 4B 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000024B5877F040, 320 bytes long.
Data: < lyXK yXK > E0 6C 79 58 4B 02 00 00 F0 01 79 58 4B 02 00 00
{278} normal block at 0x0000024B587968D0, 16 bytes long.
Data: < ryXK > B0 72 79 58 4B 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000024B58796740, 16 bytes long.
Data: < ryXK > 88 72 79 58 4B 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000024B5878FF50, 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 0x0000024B58796240, 16 bytes long.
Data: <`ryXK > 60 72 79 58 4B 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000024B58790310, 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 0x0000024B58796A10, 16 bytes long.
Data: < qyXK > A8 71 79 58 4B 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000024B58796BA0, 16 bytes long.
Data: < qyXK > 80 71 79 58 4B 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000024B58796290, 16 bytes long.
Data: <XqyXK > 58 71 79 58 4B 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000024B58796880, 16 bytes long.
Data: <0qyXK > 30 71 79 58 4B 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000024B58796650, 16 bytes long.
Data: < qyXK > 08 71 79 58 4B 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000024B58796D80, 16 bytes long.
Data: < pyXK > E0 70 79 58 4B 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000024B587961A0, 16 bytes long.
Data: < TyXK > A0 54 79 58 4B 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000024B587954A0, 40 bytes long.
Data: < ayXK UyXK > A0 61 79 58 4B 02 00 00 80 55 79 58 4B 02 00 00
{264} normal block at 0x0000024B58796920, 16 bytes long.
Data: < pyXK > C0 70 79 58 4B 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000024B587964C0, 16 bytes long.
Data: < pyXK > 98 70 79 58 4B 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000024B587902B0, 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 0x0000024B58796B50, 16 bytes long.
Data: <ppyXK > 70 70 79 58 4B 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000024B58797070, 992 bytes long.
Data: <PkyXK yXK > 50 6B 79 58 4B 02 00 00 B0 02 79 58 4B 02 00 00
{96} normal block at 0x0000024B58790190, 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 0x0000024B5878E370, 16 bytes long.
Data: < VyXK > D0 56 79 58 4B 02 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x0000024B587956D0, 40 bytes long.
Data: <p xXK yXK > 70 E3 78 58 4B 02 00 00 90 01 79 58 4B 02 00 00
{71} normal block at 0x0000024B5878E280, 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 0x0000024B5878E3C0, 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 0x0000024B5878DD30, 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 0x0000024B5878E550, 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 0x0000024B5878DC40, 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 0x0000024B5878DAB0, 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 0x0000024B5878DA60, 16 bytes long.
Data: < - > E0 02 2D 20 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000024B5878DFB0, 16 bytes long.
Data: < - > 10 04 2D 20 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000024B5878DE70, 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 0x0000024B5878E500, 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>
]]>
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