Task 38662835
| Name | test_1539-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND6928_0 |
| Workunit | 31606070 |
| Created | 24 Oct 2026, 20:57:22 UTC |
| Sent | 24 Oct 2026, 20:57:43 UTC |
| Report deadline | 29 Oct 2026, 20:57:43 UTC |
| Received | 25 Oct 2026, 1:54:05 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 625666 |
| Run time | 33 min 37 sec |
| CPU time | 30 min 31 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 16,200.74 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 673.36 MB |
| Peak swap size | 6.88 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
16:16:39 (29524): wrapper (7.9.26016): starting
16:16:39 (29524): 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
16:16:40 (29524): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:16:40 (29524): 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 'G:\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 'G:\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835202} normal block at 0x0000029207A872C0, 8 bytes long.
Data: < > 00 00 A6 07 92 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x00000292096777F0, 1080 bytes long.
Data: < " | > 0C 22 00 00 CD CD CD CD 7C 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000029207A90AD0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
20:27:20 (9616): wrapper (7.9.26016): starting
20:27:20 (9616): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file G:\BOINC\DATA\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
20:51:59 (9616): C:/Windows/system32/cmd.exe exited; CPU time 1456.578125
20:51:59 (9616): called boinc_finish(0)
0 bytes in 0 Free Blocks.
346 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: 26970336 bytes.
Dumping objects ->
{1634} normal block at 0x00000241B2B3D610, 48 bytes long.
Data: <PATH=G:\BOINC\DA> 50 41 54 48 3D 47 3A 5C 42 4F 49 4E 43 5C 44 41
{1623} normal block at 0x00000241B2B3B930, 32 bytes long.
Data: <HOME=G:\BOINC\DA> 48 4F 4D 45 3D 47 3A 5C 42 4F 49 4E 43 5C 44 41
{1612} normal block at 0x00000241B2B3B6F0, 32 bytes long.
Data: <TMP=G:\BOINC\DAT> 54 4D 50 3D 47 3A 5C 42 4F 49 4E 43 5C 44 41 54
{1601} normal block at 0x00000241B2B3B690, 32 bytes long.
Data: <TEMP=G:\BOINC\DA> 54 45 4D 50 3D 47 3A 5C 42 4F 49 4E 43 5C 44 41
{1590} normal block at 0x00000241B2B3B630, 32 bytes long.
Data: <TMPDIR=G:\BOINC\> 54 4D 50 44 49 52 3D 47 3A 5C 42 4F 49 4E 43 5C
{1559} normal block at 0x00000241B2B3D920, 48 bytes long.
Data: <PATH=G:\BOINC\DA> 50 41 54 48 3D 47 3A 5C 42 4F 49 4E 43 5C 44 41
{1548} normal block at 0x00000241B2B37B10, 85 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) : {1545} normal block at 0x00000241B2B41DD0, 8 bytes long.
Data: < Q A > 00 00 51 B4 41 02 00 00
{917} normal block at 0x00000241B2B2B200, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{308} normal block at 0x00000241B2B42140, 8 bytes long.
Data: < = A > 00 3D B4 B2 41 02 00 00
{299} normal block at 0x00000241B2B260D0, 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 0x00000241B2B42460, 16 bytes long.
Data: < < A > 08 3C B4 B2 41 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000241B2B422D0, 16 bytes long.
Data: < ; A > E0 3B B4 B2 41 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000241B2B3BE10, 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 0x00000241B2B41B00, 16 bytes long.
Data: < ; A > B8 3B B4 B2 41 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000241B2B42370, 16 bytes long.
Data: < ; A > 90 3B B4 B2 41 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000241B2B41830, 16 bytes long.
Data: <h; A > 68 3B B4 B2 41 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000241B2B41E20, 16 bytes long.
Data: <@; A > 40 3B B4 B2 41 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000241B2B3D5A0, 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 0x00000241B2B416F0, 16 bytes long.
Data: <h` A > 68 60 B2 B2 41 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000241B2B3C3B0, 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 0x00000241B2B423C0, 16 bytes long.
Data: <@` A > 40 60 B2 B2 41 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000241B2B419C0, 16 bytes long.
Data: < ` A > 18 60 B2 B2 41 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000241B2B421E0, 16 bytes long.
Data: < _ A > F0 5F B2 B2 41 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000241B2B41D80, 16 bytes long.
Data: < _ A > C8 5F B2 B2 41 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000241B2B41650, 16 bytes long.
Data: < _ A > A0 5F B2 B2 41 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000241B2B42280, 16 bytes long.
Data: <x_ A > 78 5F B2 B2 41 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000241B2B3C350, 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 0x00000241B2B416A0, 16 bytes long.
Data: <P_ A > 50 5F B2 B2 41 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000241B2B25F50, 320 bytes long.
Data: < A P A > A0 16 B4 B2 41 02 00 00 50 C3 B3 B2 41 02 00 00
{278} normal block at 0x00000241B2B41CE0, 16 bytes long.
Data: < ; A > 20 3B B4 B2 41 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000241B2B420F0, 16 bytes long.
Data: < : A > F8 3A B4 B2 41 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000241B2B3BAB0, 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 0x00000241B2B420A0, 16 bytes long.
Data: < : A > D0 3A B4 B2 41 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000241B2B3BCF0, 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 0x00000241B2B41E70, 16 bytes long.
Data: < : A > 18 3A B4 B2 41 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000241B2B41AB0, 16 bytes long.
Data: < 9 A > F0 39 B4 B2 41 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000241B2B42000, 16 bytes long.
Data: < 9 A > C8 39 B4 B2 41 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000241B2B41BF0, 16 bytes long.
Data: < 9 A > A0 39 B4 B2 41 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000241B2B41970, 16 bytes long.
Data: <x9 A > 78 39 B4 B2 41 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000241B2B41B50, 16 bytes long.
Data: <P9 A > 50 39 B4 B2 41 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000241B2B41D30, 16 bytes long.
Data: <0 A > 30 D5 B3 B2 41 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000241B2B3D530, 40 bytes long.
Data: <0 A A > 30 1D B4 B2 41 02 00 00 20 D9 B3 B2 41 02 00 00
{264} normal block at 0x00000241B2B42050, 16 bytes long.
Data: <09 A > 30 39 B4 B2 41 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000241B2B42230, 16 bytes long.
Data: < 9 A > 08 39 B4 B2 41 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000241B2B3B9F0, 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 0x00000241B2B41A10, 16 bytes long.
Data: < 8 A > E0 38 B4 B2 41 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000241B2B438E0, 992 bytes long.
Data: < A A > 10 1A B4 B2 41 02 00 00 F0 B9 B3 B2 41 02 00 00
{96} normal block at 0x00000241B2B3B990, 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 0x00000241B2B373B0, 16 bytes long.
Data: < A > 00 D3 B3 B2 41 02 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x00000241B2B3D300, 40 bytes long.
Data: < s A A > B0 73 B3 B2 41 02 00 00 90 B9 B3 B2 41 02 00 00
{73} normal block at 0x00000241B2B37310, 16 bytes long.
Data: < > 80 EA D2 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x00000241B2B36730, 16 bytes long.
Data: <@ > 40 E9 D2 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000241B2B36780, 16 bytes long.
Data: < W > F8 57 CF 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000241B2B36FF0, 16 bytes long.
Data: < W > D8 57 CF 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000241B2B36AF0, 16 bytes long.
Data: <P > 50 04 CF 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000241B2B36AA0, 16 bytes long.
Data: <0 > 30 04 CF 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000241B2B36F00, 16 bytes long.
Data: < > E0 02 CF 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000241B2B36DC0, 16 bytes long.
Data: < > 10 04 CF 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000241B2B36EB0, 16 bytes long.
Data: <p > 70 04 CF 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000241B2B37040, 16 bytes long.
Data: < > 18 C0 CD 96 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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