Task 38687896
| Name | test_781-GPUGRID_TEST_ATM_40STEP_20261023-36-40-RND0452_0 |
| Workunit | 31629267 |
| Created | 28 Oct 2026, 10:24:50 UTC |
| Sent | 28 Oct 2026, 10:24:51 UTC |
| Report deadline | 2 Nov 2026, 10:24:51 UTC |
| Received | 28 Oct 2026, 13:57:31 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 647196 |
| Run time | 1 hours 23 min 43 sec |
| CPU time | 1 hours 10 min 40 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 9,219.62 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 666.63 MB |
| Peak swap size | 6.88 GB |
| Peak disk usage | 4.18 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
06:33:56 (13496): wrapper (7.9.26016): starting
06:33:56 (13496): 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
06:34:03 (13496): Library/usr/bin/tar.exe exited; CPU time 0.031250
06:34:03 (13496): 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\10\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\10\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) : {3835340} normal block at 0x000001E972220FF0, 8 bytes long.
Data: < wr > 00 00 77 72 E9 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000001E97220E8C0, 1080 bytes long.
Data: <T8 > 54 38 00 00 CD CD CD CD E4 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001E972215FC0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
07:50:44 (20476): wrapper (7.9.26016): starting
07:50:44 (20476): 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\10\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
08:56:40 (20476): C:/Windows/system32/cmd.exe exited; CPU time 3633.015625
08:56:40 (20476): 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: 71881037 bytes.
Dumping objects ->
{1776} normal block at 0x00000232774935A0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1765} normal block at 0x0000023277493220, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1754} normal block at 0x0000023277493370, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1743} normal block at 0x0000023277493140, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1732} normal block at 0x0000023277492FF0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1701} normal block at 0x0000023277484AD0, 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) : {1688} normal block at 0x000002327749AF30, 8 bytes long.
Data: < Ew2 > 00 00 45 77 32 02 00 00
{305} normal block at 0x000002327749A8F0, 8 bytes long.
Data: <@ Iw2 > 40 B0 49 77 32 02 00 00
{296} normal block at 0x00000232774868D0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000002327749A760, 16 bytes long.
Data: < BIw2 > 98 42 49 77 32 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002327749A710, 16 bytes long.
Data: <pBIw2 > 70 42 49 77 32 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000023277494C20, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000002327749AE40, 16 bytes long.
Data: <HBIw2 > 48 42 49 77 32 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002327749ADF0, 16 bytes long.
Data: < BIw2 > 20 42 49 77 32 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002327749A6C0, 16 bytes long.
Data: < AIw2 > F8 41 49 77 32 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002327749AD00, 16 bytes long.
Data: < AIw2 > D0 41 49 77 32 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000023277493680, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000002327749A3F0, 16 bytes long.
Data: < DIw2 > A8 44 49 77 32 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000023277495280, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000002327749AC10, 16 bytes long.
Data: < DIw2 > 80 44 49 77 32 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002327749AEE0, 16 bytes long.
Data: <XDIw2 > 58 44 49 77 32 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002327749AA30, 16 bytes long.
Data: <0DIw2 > 30 44 49 77 32 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002327749AB70, 16 bytes long.
Data: < DIw2 > 08 44 49 77 32 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002327749A850, 16 bytes long.
Data: < CIw2 > E0 43 49 77 32 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002327749A800, 16 bytes long.
Data: < CIw2 > B8 43 49 77 32 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000232774945C0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000002327749A7B0, 16 bytes long.
Data: < CIw2 > 90 43 49 77 32 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000023277494390, 320 bytes long.
Data: < Iw2 EIw2 > B0 A7 49 77 32 02 00 00 C0 45 49 77 32 02 00 00
{275} normal block at 0x000002327749A350, 16 bytes long.
Data: < AIw2 > B0 41 49 77 32 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002327749ABC0, 16 bytes long.
Data: < AIw2 > 88 41 49 77 32 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000023277494E00, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000002327749A8A0, 16 bytes long.
Data: <`AIw2 > 60 41 49 77 32 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000023277495460, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000002327749A300, 16 bytes long.
Data: < @Iw2 > A8 40 49 77 32 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002327749A530, 16 bytes long.
Data: < @Iw2 > 80 40 49 77 32 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002327749A210, 16 bytes long.
Data: <X@Iw2 > 58 40 49 77 32 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002327749A3A0, 16 bytes long.
Data: <0@Iw2 > 30 40 49 77 32 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002327749A5D0, 16 bytes long.
Data: < @Iw2 > 08 40 49 77 32 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002327749A4E0, 16 bytes long.
Data: < ?Iw2 > E0 3F 49 77 32 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002327749A1C0, 16 bytes long.
Data: < 3Iw2 > E0 33 49 77 32 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000232774933E0, 40 bytes long.
Data: < Iw2 JHw2 > C0 A1 49 77 32 02 00 00 D0 4A 48 77 32 02 00 00
{261} normal block at 0x000002327749AC60, 16 bytes long.
Data: < ?Iw2 > C0 3F 49 77 32 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002327749A670, 16 bytes long.
Data: < ?Iw2 > 98 3F 49 77 32 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000023277494980, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000002327749A620, 16 bytes long.
Data: <p?Iw2 > 70 3F 49 77 32 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000023277493F70, 992 bytes long.
Data: < Iw2 IIw2 > 20 A6 49 77 32 02 00 00 80 49 49 77 32 02 00 00
{93} normal block at 0x00000232774947A0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x00000232774912D0, 16 bytes long.
Data: < 0Iw2 > D0 30 49 77 32 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x00000232774930D0, 40 bytes long.
Data: < Iw2 GIw2 > D0 12 49 77 32 02 00 00 A0 47 49 77 32 02 00 00
{70} normal block at 0x0000023277491BE0, 16 bytes long.
Data: < .% > 80 EA 2E 25 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000023277491370, 16 bytes long.
Data: <@ .% > 40 E9 2E 25 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000232774910F0, 16 bytes long.
Data: < W+% > F8 57 2B 25 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000232774917D0, 16 bytes long.
Data: < W+% > D8 57 2B 25 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000023277491280, 16 bytes long.
Data: <P +% > 50 04 2B 25 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000023277491000, 16 bytes long.
Data: <0 +% > 30 04 2B 25 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000023277490F10, 16 bytes long.
Data: < +% > E0 02 2B 25 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000023277491640, 16 bytes long.
Data: < +% > 10 04 2B 25 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000023277491C30, 16 bytes long.
Data: <p +% > 70 04 2B 25 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000232774914B0, 16 bytes long.
Data: < )% > 18 C0 29 25 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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