Task 38674272
| Name | test_375-GPUGRID_TEST_ATM_40STEP_20261023-25-40-RND8953_0 |
| Workunit | 31616317 |
| Created | 26 Oct 2026, 4:46:59 UTC |
| Sent | 26 Oct 2026, 4:47:01 UTC |
| Report deadline | 31 Oct 2026, 4:47:01 UTC |
| Received | 26 Oct 2026, 22:31:36 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 561610 |
| Run time | 40 min 40 sec |
| CPU time | 38 min 28 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 | 695.75 MB |
| Peak swap size | 5.21 GB |
| Peak disk usage | 3.78 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:42:56 (313620): wrapper (7.9.26016): starting
17:42:56 (313620): 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
17:42:57 (313620): Library/usr/bin/tar.exe exited; CPU time 0.046875
17:42:57 (313620): 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\1\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\1\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) : {3835124} normal block at 0x0000022B4127E620, 8 bytes long.
Data: < A+ > 00 00 81 41 2B 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x0000022B41285910, 1080 bytes long.
Data: < $ > D0 EF 03 00 CD CD CD CD 24 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000022B412824C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
18:00:26 (311352): wrapper (7.9.26016): starting
18:00:26 (311352): 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\1\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
18:30:50 (311352): C:/Windows/system32/cmd.exe exited; CPU time 1770.062500
18:30:50 (311352): 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: 38299864 bytes.
Dumping objects ->
{1555} normal block at 0x000001F9C25246E0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1544} normal block at 0x000001F9C2524750, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1533} normal block at 0x000001F9C2524440, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1522} normal block at 0x000001F9C2524050, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1511} normal block at 0x000001F9C2524600, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1480} normal block at 0x000001F9C2510450, 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) : {1467} normal block at 0x000001F9C25265B0, 8 bytes long.
Data: < > 00 00 9F C2 F9 01 00 00
{308} normal block at 0x000001F9C2526240, 8 bytes long.
Data: < pR > 80 70 52 C2 F9 01 00 00
{299} normal block at 0x000001F9C250FCC0, 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 0x000001F9C2526920, 16 bytes long.
Data: < oR > 88 6F 52 C2 F9 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001F9C25263D0, 16 bytes long.
Data: <`oR > 60 6F 52 C2 F9 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001F9C251FFB0, 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 0x000001F9C2526880, 16 bytes long.
Data: <8oR > 38 6F 52 C2 F9 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001F9C2525E80, 16 bytes long.
Data: < oR > 10 6F 52 C2 F9 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001F9C25261F0, 16 bytes long.
Data: < nR > E8 6E 52 C2 F9 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001F9C2525E30, 16 bytes long.
Data: < nR > C0 6E 52 C2 F9 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001F9C25241A0, 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 0x000001F9C2525D90, 16 bytes long.
Data: <h Q > 68 94 51 C2 F9 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001F9C25200D0, 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 0x000001F9C2526420, 16 bytes long.
Data: <@ Q > 40 94 51 C2 F9 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001F9C2526BA0, 16 bytes long.
Data: < Q > 18 94 51 C2 F9 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001F9C2525F20, 16 bytes long.
Data: < Q > F0 93 51 C2 F9 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001F9C2525CF0, 16 bytes long.
Data: < Q > C8 93 51 C2 F9 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001F9C2526100, 16 bytes long.
Data: < Q > A0 93 51 C2 F9 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F9C2526510, 16 bytes long.
Data: <x Q > 78 93 51 C2 F9 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001F9C251FE30, 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 0x000001F9C2526A60, 16 bytes long.
Data: <P Q > 50 93 51 C2 F9 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001F9C2519350, 320 bytes long.
Data: <`jR 0 Q > 60 6A 52 C2 F9 01 00 00 30 FE 51 C2 F9 01 00 00
{278} normal block at 0x000001F9C2525F70, 16 bytes long.
Data: < nR > A0 6E 52 C2 F9 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001F9C2525DE0, 16 bytes long.
Data: <xnR > 78 6E 52 C2 F9 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001F9C2520250, 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 0x000001F9C2526A10, 16 bytes long.
Data: <PnR > 50 6E 52 C2 F9 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001F9C2520370, 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 0x000001F9C2526790, 16 bytes long.
Data: < mR > 98 6D 52 C2 F9 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001F9C25260B0, 16 bytes long.
Data: <pmR > 70 6D 52 C2 F9 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001F9C2525CA0, 16 bytes long.
Data: <HmR > 48 6D 52 C2 F9 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001F9C25264C0, 16 bytes long.
Data: < mR > 20 6D 52 C2 F9 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001F9C2526290, 16 bytes long.
Data: < lR > F8 6C 52 C2 F9 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001F9C2526600, 16 bytes long.
Data: < lR > D0 6C 52 C2 F9 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001F9C2526560, 16 bytes long.
Data: < ER > 20 45 52 C2 F9 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001F9C2524520, 40 bytes long.
Data: <`eR P Q > 60 65 52 C2 F9 01 00 00 50 04 51 C2 F9 01 00 00
{264} normal block at 0x000001F9C25261A0, 16 bytes long.
Data: < lR > B0 6C 52 C2 F9 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001F9C25266A0, 16 bytes long.
Data: < lR > 88 6C 52 C2 F9 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001F9C2520070, 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 0x000001F9C2526BF0, 16 bytes long.
Data: <`lR > 60 6C 52 C2 F9 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001F9C2526C60, 992 bytes long.
Data: < kR p R > F0 6B 52 C2 F9 01 00 00 70 00 52 C2 F9 01 00 00
{96} normal block at 0x000001F9C251FD10, 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 0x000001F9C251D7A0, 16 bytes long.
Data: < ER > 90 45 52 C2 F9 01 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x000001F9C2524590, 40 bytes long.
Data: < Q Q > A0 D7 51 C2 F9 01 00 00 10 FD 51 C2 F9 01 00 00
{73} normal block at 0x000001F9C251D5C0, 16 bytes long.
Data: < Jg > 80 EA 4A 67 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001F9C251D660, 16 bytes long.
Data: <@ Jg > 40 E9 4A 67 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001F9C251DF70, 16 bytes long.
Data: < WGg > F8 57 47 67 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001F9C251DE30, 16 bytes long.
Data: < WGg > D8 57 47 67 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001F9C251DD90, 16 bytes long.
Data: <P Gg > 50 04 47 67 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001F9C251DD40, 16 bytes long.
Data: <0 Gg > 30 04 47 67 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001F9C251D9D0, 16 bytes long.
Data: < Gg > E0 02 47 67 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001F9C251E290, 16 bytes long.
Data: < Gg > 10 04 47 67 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001F9C251D840, 16 bytes long.
Data: <p Gg > 70 04 47 67 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001F9C251E510, 16 bytes long.
Data: < Eg > 18 C0 45 67 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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