Task 38699125
| Name | test_318-GPUGRID_TEST_ATM_40STEP_20261023-29-40-RND8412_2 |
| Workunit | 31639557 |
| Created | 3 Nov 2026, 15:32:32 UTC |
| Sent | 3 Nov 2026, 15:32:38 UTC |
| Report deadline | 8 Nov 2026, 15:32:38 UTC |
| Received | 4 Nov 2026, 8:30:50 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 611392 |
| Run time | 1 hours 39 min 12 sec |
| CPU time | 1 hours 28 min 23 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 6,878.75 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 643.64 MB |
| Peak swap size | 2.30 GB |
| Peak disk usage | 3.81 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
20:36:10 (8004): wrapper (7.9.26016): starting
20:36:10 (8004): 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
20:36:13 (8004): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:36:14 (8004): 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) : {3835105} normal block at 0x0000025BC1896C70, 8 bytes long.
Data: < [ > 00 00 86 C1 5B 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x0000025BC34749D0, 1080 bytes long.
Data: <L 8 > 4C 06 00 00 CD CD CD CD 38 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000025BC18A1760, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
08:14:57 (9296): wrapper (7.9.26016): starting
08:14:57 (9296): 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\0\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
09:29:54 (9296): C:/Windows/system32/cmd.exe exited; CPU time 4120.390625
09:29:54 (9296): 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: 50438972 bytes.
Dumping objects ->
{1537} normal block at 0x000001E38450C660, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1526} normal block at 0x000001E38450C890, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1515} normal block at 0x000001E38450CC80, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1504} normal block at 0x000001E38450CA50, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1493} normal block at 0x000001E38450CC10, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1462} normal block at 0x000001E38450E390, 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) : {1449} normal block at 0x000001E384514510, 8 bytes long.
Data: < > 00 00 ED 85 E3 01 00 00
{307} normal block at 0x000001E3845143D0, 8 bytes long.
Data: < KQ > 80 4B 51 84 E3 01 00 00
{298} normal block at 0x000001E38450C4A0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x000001E384514240, 16 bytes long.
Data: < JQ > 88 4A 51 84 E3 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001E384513E80, 16 bytes long.
Data: <`JQ > 60 4A 51 84 E3 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001E38450B8B0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x000001E384513F70, 16 bytes long.
Data: <8JQ > 38 4A 51 84 E3 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001E384513930, 16 bytes long.
Data: < JQ > 10 4A 51 84 E3 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001E384514380, 16 bytes long.
Data: < IQ > E8 49 51 84 E3 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001E3845145B0, 16 bytes long.
Data: < IQ > C0 49 51 84 E3 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001E38450C900, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x000001E384514100, 16 bytes long.
Data: <86Q > 38 36 51 84 E3 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001E38450AAD0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x000001E384514060, 16 bytes long.
Data: < 6Q > 10 36 51 84 E3 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001E384513E30, 16 bytes long.
Data: < 5Q > E8 35 51 84 E3 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001E384513DE0, 16 bytes long.
Data: < 5Q > C0 35 51 84 E3 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001E3845142E0, 16 bytes long.
Data: < 5Q > 98 35 51 84 E3 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E384513D90, 16 bytes long.
Data: <p5Q > 70 35 51 84 E3 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001E3845139D0, 16 bytes long.
Data: <H5Q > 48 35 51 84 E3 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001E38450B430, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x000001E3845141F0, 16 bytes long.
Data: < 5Q > 20 35 51 84 E3 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001E384513520, 320 bytes long.
Data: < AQ 0 P > F0 41 51 84 E3 01 00 00 30 B4 50 84 E3 01 00 00
{277} normal block at 0x000001E384513840, 16 bytes long.
Data: < IQ > A0 49 51 84 E3 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001E384514560, 16 bytes long.
Data: <xIQ > 78 49 51 84 E3 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001E38450B670, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x000001E384513D40, 16 bytes long.
Data: <PIQ > 50 49 51 84 E3 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001E38450AA10, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x000001E384514010, 16 bytes long.
Data: < HQ > 98 48 51 84 E3 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001E3845144C0, 16 bytes long.
Data: <pHQ > 70 48 51 84 E3 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001E384513CF0, 16 bytes long.
Data: <HHQ > 48 48 51 84 E3 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001E3845141A0, 16 bytes long.
Data: < HQ > 20 48 51 84 E3 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001E3845140B0, 16 bytes long.
Data: < GQ > F8 47 51 84 E3 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001E384513CA0, 16 bytes long.
Data: < GQ > D0 47 51 84 E3 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001E384514150, 16 bytes long.
Data: < P > 80 C5 50 84 E3 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001E38450C580, 40 bytes long.
Data: <PAQ P > 50 41 51 84 E3 01 00 00 90 E3 50 84 E3 01 00 00
{263} normal block at 0x000001E384513F20, 16 bytes long.
Data: < GQ > B0 47 51 84 E3 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001E384514470, 16 bytes long.
Data: < GQ > 88 47 51 84 E3 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001E38450B310, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x000001E384513BB0, 16 bytes long.
Data: <`GQ > 60 47 51 84 E3 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001E384514760, 992 bytes long.
Data: < ;Q P > B0 3B 51 84 E3 01 00 00 10 B3 50 84 E3 01 00 00
{95} normal block at 0x000001E38450AEF0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000001E3845064F0, 16 bytes long.
Data: < P > 20 C8 50 84 E3 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001E38450C820, 40 bytes long.
Data: < dP P > F0 64 50 84 E3 01 00 00 F0 AE 50 84 E3 01 00 00
{72} normal block at 0x000001E3845063B0, 16 bytes long.
Data: < > 80 EA 00 F9 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001E384505F50, 16 bytes long.
Data: <@ > 40 E9 00 F9 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001E384506680, 16 bytes long.
Data: < W > F8 57 FD F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001E384506B80, 16 bytes long.
Data: < W > D8 57 FD F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001E384506590, 16 bytes long.
Data: <P > 50 04 FD F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001E3845062C0, 16 bytes long.
Data: <0 > 30 04 FD F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001E384505F00, 16 bytes long.
Data: < > E0 02 FD F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001E384505EB0, 16 bytes long.
Data: < > 10 04 FD F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001E384506B30, 16 bytes long.
Data: <p > 70 04 FD F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001E384506360, 16 bytes long.
Data: < > 18 C0 FB F8 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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