Task 38647102
| Name | test_0-GPUGRID_TEST_ATM_4STEP_20261023-0-4-RND3830_0 |
| Workunit | 31591837 |
| Created | 23 Oct 2026, 19:56:03 UTC |
| Sent | 23 Oct 2026, 19:56:17 UTC |
| Report deadline | 28 Oct 2026, 19:56:17 UTC |
| Received | 24 Oct 2026, 3:45:34 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 563109 |
| Run time | 1 hours 31 min 35 sec |
| CPU time | 1 hours 18 min 42 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 | 643.18 MB |
| Peak swap size | 2.23 GB |
| Peak disk usage | 2.97 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
18:00:45 (8588): wrapper (7.9.26016): starting
18:00:45 (8588): 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
18:00:47 (8588): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:00:47 (8588): 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\7\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\7\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) : {3835162} normal block at 0x00000103495F7FE0, 8 bytes long.
Data: < K > 00 00 0B 4B 03 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833944} normal block at 0x000001034B2326F0, 1080 bytes long.
Data: < L > 80 17 00 00 CD CD CD CD 4C 00 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000010349600BD0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
20:34:45 (1656): wrapper (7.9.26016): starting
20:34:45 (1656): 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\7\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
21:44:39 (1656): C:/Windows/system32/cmd.exe exited; CPU time 3729.437500
21:44:39 (1656): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 bytes in 8 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: 45578108 bytes.
Dumping objects ->
{1604} normal block at 0x000001EE5266B3F0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1593} normal block at 0x000001EE5266B0E0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1582} normal block at 0x000001EE5266B000, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1571} normal block at 0x000001EE5266B070, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1560} normal block at 0x000001EE5266B620, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1529} normal block at 0x000001EE52656240, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1518} normal block at 0x000001EE526725F0, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {1515} normal block at 0x000001EE52671C90, 8 bytes long.
Data: < ^R > 00 00 5E 52 EE 01 00 00
{908} normal block at 0x000001EE52672AB0, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{298} normal block at 0x000001EE52671AB0, 8 bytes long.
Data: <07gR > 30 37 67 52 EE 01 00 00
{289} normal block at 0x000001EE5265A990, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{288} normal block at 0x000001EE52671A60, 16 bytes long.
Data: <86gR > 38 36 67 52 EE 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001EE52671C40, 16 bytes long.
Data: < 6gR > 10 36 67 52 EE 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001EE5266C550, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{285} normal block at 0x000001EE526717E0, 16 bytes long.
Data: < 5gR > E8 35 67 52 EE 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001EE52671790, 16 bytes long.
Data: < 5gR > C0 35 67 52 EE 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001EE52671740, 16 bytes long.
Data: < 5gR > 98 35 67 52 EE 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001EE526716F0, 16 bytes long.
Data: <p5gR > 70 35 67 52 EE 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001EE5266B5B0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{280} normal block at 0x000001EE526716A0, 16 bytes long.
Data: <8 fR > 38 C2 66 52 EE 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001EE5266D0F0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{278} normal block at 0x000001EE52671600, 16 bytes long.
Data: < fR > 10 C2 66 52 EE 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001EE52670DE0, 16 bytes long.
Data: < fR > E8 C1 66 52 EE 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001EE52671510, 16 bytes long.
Data: < fR > C0 C1 66 52 EE 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001EE52671560, 16 bytes long.
Data: < fR > 98 C1 66 52 EE 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001EE52670E30, 16 bytes long.
Data: <p fR > 70 C1 66 52 EE 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001EE526714C0, 16 bytes long.
Data: <H fR > 48 C1 66 52 EE 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001EE5266C3D0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{270} normal block at 0x000001EE52671240, 16 bytes long.
Data: < fR > 20 C1 66 52 EE 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001EE5266C120, 320 bytes long.
Data: <@ gR fR > 40 12 67 52 EE 01 00 00 D0 C3 66 52 EE 01 00 00
{268} normal block at 0x000001EE52671A10, 16 bytes long.
Data: <P5gR > 50 35 67 52 EE 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001EE52671470, 16 bytes long.
Data: <(5gR > 28 35 67 52 EE 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001EE5266D090, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{265} normal block at 0x000001EE526711A0, 16 bytes long.
Data: < 5gR > 00 35 67 52 EE 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001EE5266C910, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{263} normal block at 0x000001EE52671150, 16 bytes long.
Data: <H4gR > 48 34 67 52 EE 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001EE526719C0, 16 bytes long.
Data: < 4gR > 20 34 67 52 EE 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001EE52671830, 16 bytes long.
Data: < 3gR > F8 33 67 52 EE 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001EE52670FC0, 16 bytes long.
Data: < 3gR > D0 33 67 52 EE 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001EE52671100, 16 bytes long.
Data: < 3gR > A8 33 67 52 EE 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001EE52670D90, 16 bytes long.
Data: < 3gR > 80 33 67 52 EE 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001EE52671420, 16 bytes long.
Data: < fR > A0 B2 66 52 EE 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001EE5266B2A0, 40 bytes long.
Data: < gR @beR > 20 14 67 52 EE 01 00 00 40 62 65 52 EE 01 00 00
{254} normal block at 0x000001EE526710B0, 16 bytes long.
Data: <`3gR > 60 33 67 52 EE 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001EE52671BF0, 16 bytes long.
Data: <83gR > 38 33 67 52 EE 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001EE5266C430, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{251} normal block at 0x000001EE52671290, 16 bytes long.
Data: < 3gR > 10 33 67 52 EE 01 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x000001EE52673310, 992 bytes long.
Data: < gR 0 fR > 90 12 67 52 EE 01 00 00 30 C4 66 52 EE 01 00 00
{86} normal block at 0x000001EE5266C790, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{85} normal block at 0x000001EE52666F90, 16 bytes long.
Data: < fR > 00 B7 66 52 EE 01 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x000001EE5266B700, 40 bytes long.
Data: < ofR fR > 90 6F 66 52 EE 01 00 00 90 C7 66 52 EE 01 00 00
{63} normal block at 0x000001EE526669A0, 16 bytes long.
Data: < 0 > 80 EA 30 97 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001EE52666EA0, 16 bytes long.
Data: <@ 0 > 40 E9 30 97 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001EE52666900, 16 bytes long.
Data: < W- > F8 57 2D 97 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001EE52666EF0, 16 bytes long.
Data: < W- > D8 57 2D 97 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001EE526668B0, 16 bytes long.
Data: <P - > 50 04 2D 97 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001EE52666E50, 16 bytes long.
Data: <0 - > 30 04 2D 97 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001EE52666770, 16 bytes long.
Data: < - > E0 02 2D 97 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001EE52666A40, 16 bytes long.
Data: < - > 10 04 2D 97 F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001EE52666270, 16 bytes long.
Data: <p - > 70 04 2D 97 F6 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x000001EE52666450, 16 bytes long.
Data: < + > 18 C0 2B 97 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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