Task 38676687
| Name | test_217-GPUGRID_TEST_ATM_40STEP_20261023-19-40-RND8486_0 |
| Workunit | 31618589 |
| Created | 26 Oct 2026, 12:02:55 UTC |
| Sent | 26 Oct 2026, 12:03:04 UTC |
| Report deadline | 31 Oct 2026, 12:03:04 UTC |
| Received | 26 Oct 2026, 14:28:30 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 629400 |
| Run time | 1 hours 1 min 36 sec |
| CPU time | 58 min 41 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 4,377.36 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 666.06 MB |
| Peak swap size | 2.03 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
14:18:31 (68): wrapper (7.9.26016): starting
14:18:31 (68): 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
14:18:35 (68): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:18:35 (68): 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 'E:\Boinc\slots\2\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 'E:\Boinc\slots\2\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) : {3835371} normal block at 0x000002094CFA6C50, 8 bytes long.
Data: < L > 00 00 F7 4C 09 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833948} normal block at 0x000002094F077800, 1080 bytes long.
Data: <49 > 34 39 00 00 CD CD CD CD F0 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000002094CFB39A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
15:32:13 (13596): wrapper (7.9.26016): starting
15:32:13 (13596): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file E:\Boinc\slots\2\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
16:27:33 (13596): C:/Windows/system32/cmd.exe exited; CPU time 3068.562500
16:27:33 (13596): 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: 42145757 bytes.
Dumping objects ->
{1811} normal block at 0x00000226BFA7D890, 48 bytes long.
Data: <PATH=E:\Boinc\sl> 50 41 54 48 3D 45 3A 5C 42 6F 69 6E 63 5C 73 6C
{1800} normal block at 0x00000226BFA7C260, 32 bytes long.
Data: <HOME=E:\Boinc\sl> 48 4F 4D 45 3D 45 3A 5C 42 6F 69 6E 63 5C 73 6C
{1789} normal block at 0x00000226BFA7C500, 32 bytes long.
Data: <TMP=E:\Boinc\slo> 54 4D 50 3D 45 3A 5C 42 6F 69 6E 63 5C 73 6C 6F
{1778} normal block at 0x00000226BFA7BF00, 32 bytes long.
Data: <TEMP=E:\Boinc\sl> 54 45 4D 50 3D 45 3A 5C 42 6F 69 6E 63 5C 73 6C
{1767} normal block at 0x00000226BFA7BE40, 32 bytes long.
Data: <TMPDIR=E:\Boinc\> 54 4D 50 44 49 52 3D 45 3A 5C 42 6F 69 6E 63 5C
{1736} normal block at 0x00000226BFA7D660, 48 bytes long.
Data: <PATH=E:\Boinc\sl> 50 41 54 48 3D 45 3A 5C 42 6F 69 6E 63 5C 73 6C
{1725} normal block at 0x00000226BFA6BD60, 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) : {1722} normal block at 0x00000226BFA82560, 8 bytes long.
Data: < & > 00 00 BA BF 26 02 00 00
{1002} normal block at 0x00000226BFA6BC30, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{300} normal block at 0x00000226BFA821F0, 8 bytes long.
Data: < & > C0 13 A8 BF 26 02 00 00
{291} normal block at 0x00000226BFA68CD0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{290} normal block at 0x00000226BFA82240, 16 bytes long.
Data: < 1 & > 08 31 A8 BF 26 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000226BFA81CF0, 16 bytes long.
Data: < 0 & > E0 30 A8 BF 26 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000226BFA7BD80, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{287} normal block at 0x00000226BFA82420, 16 bytes long.
Data: < 0 & > B8 30 A8 BF 26 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000226BFA81CA0, 16 bytes long.
Data: < 0 & > 90 30 A8 BF 26 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000226BFA828D0, 16 bytes long.
Data: <h0 & > 68 30 A8 BF 26 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000226BFA82650, 16 bytes long.
Data: <@0 & > 40 30 A8 BF 26 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000226BFA7DAC0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x00000226BFA82830, 16 bytes long.
Data: <H & > 48 C0 A6 BF 26 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000226BFA7BA80, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x00000226BFA821A0, 16 bytes long.
Data: < & > 20 C0 A6 BF 26 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000226BFA82470, 16 bytes long.
Data: < & > F8 BF A6 BF 26 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000226BFA82010, 16 bytes long.
Data: < & > D0 BF A6 BF 26 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000226BFA81C50, 16 bytes long.
Data: < & > A8 BF A6 BF 26 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000226BFA822E0, 16 bytes long.
Data: < & > 80 BF A6 BF 26 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000226BFA81BB0, 16 bytes long.
Data: <X & > 58 BF A6 BF 26 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000226BFA7C140, 32 bytes long.
Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55
{272} normal block at 0x00000226BFA81C00, 16 bytes long.
Data: <0 & > 30 BF A6 BF 26 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000226BFA6BF30, 320 bytes long.
Data: < & @ & > 00 1C A8 BF 26 02 00 00 40 C1 A7 BF 26 02 00 00
{270} normal block at 0x00000226BFA82600, 16 bytes long.
Data: < 0 & > 20 30 A8 BF 26 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000226BFA81A20, 16 bytes long.
Data: < / & > F8 2F A8 BF 26 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000226BFA7BA20, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x00000226BFA81B10, 16 bytes long.
Data: < / & > D0 2F A8 BF 26 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000226BFA7B960, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x00000226BFA820B0, 16 bytes long.
Data: < / & > 18 2F A8 BF 26 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000226BFA82150, 16 bytes long.
Data: < . & > F0 2E A8 BF 26 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000226BFA81FC0, 16 bytes long.
Data: < . & > C8 2E A8 BF 26 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000226BFA825B0, 16 bytes long.
Data: < . & > A0 2E A8 BF 26 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000226BFA81AC0, 16 bytes long.
Data: <x. & > 78 2E A8 BF 26 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000226BFA82970, 16 bytes long.
Data: <P. & > 50 2E A8 BF 26 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000226BFA82100, 16 bytes long.
Data: < & > F0 D5 A7 BF 26 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000226BFA7D5F0, 40 bytes long.
Data: < ! & ` & > 00 21 A8 BF 26 02 00 00 60 D6 A7 BF 26 02 00 00
{256} normal block at 0x00000226BFA81F70, 16 bytes long.
Data: <0. & > 30 2E A8 BF 26 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000226BFA81B60, 16 bytes long.
Data: < . & > 08 2E A8 BF 26 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x00000226BFA7BF60, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x00000226BFA82290, 16 bytes long.
Data: < - & > E0 2D A8 BF 26 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x00000226BFA82DE0, 992 bytes long.
Data: < " & ` & > 90 22 A8 BF 26 02 00 00 60 BF A7 BF 26 02 00 00
{88} normal block at 0x00000226BFA7BCC0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x00000226BFA77920, 16 bytes long.
Data: < & > E0 D9 A7 BF 26 02 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x00000226BFA7D9E0, 40 bytes long.
Data: < y & & > 20 79 A7 BF 26 02 00 00 C0 BC A7 BF 26 02 00 00
{65} normal block at 0x00000226BFA76F20, 16 bytes long.
Data: < > 80 EA 87 13 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000226BFA76E80, 16 bytes long.
Data: <@ > 40 E9 87 13 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000226BFA77240, 16 bytes long.
Data: < W > F8 57 84 13 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000226BFA77790, 16 bytes long.
Data: < W > D8 57 84 13 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000226BFA771F0, 16 bytes long.
Data: <P > 50 04 84 13 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000226BFA77470, 16 bytes long.
Data: <0 > 30 04 84 13 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000226BFA76BB0, 16 bytes long.
Data: < > E0 02 84 13 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000226BFA774C0, 16 bytes long.
Data: < > 10 04 84 13 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x00000226BFA775B0, 16 bytes long.
Data: <p > 70 04 84 13 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x00000226BFA76B10, 16 bytes long.
Data: < > 18 C0 82 13 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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