Task 38685214
| Name | test_105-GPUGRID_TEST_ATM_40STEP_20261023-25-40-RND9917_0 |
| Workunit | 31626691 |
| Created | 27 Oct 2026, 20:01:03 UTC |
| Sent | 27 Oct 2026, 20:01:09 UTC |
| Report deadline | 1 Nov 2026, 20:01:09 UTC |
| Received | 27 Oct 2026, 21:14:28 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 559474 |
| Run time | 34 min 8 sec |
| CPU time | 29 min 48 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 9,142.82 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 672.04 MB |
| Peak swap size | 6.74 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
13:27:25 (24564): wrapper (7.9.26016): starting
13:27:25 (24564): 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
13:27:27 (24564): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:27:27 (24564): 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:\ProgramData\BOINC\slots\17\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:\ProgramData\BOINC\slots\17\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) : {3835119} normal block at 0x0000019AFC546BB0, 8 bytes long.
Data: < R > 00 00 52 FC 9A 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833954} normal block at 0x0000019AFE087D20, 1080 bytes long.
Data: < 0 > E4 90 00 00 CD CD CD CD 30 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000019AFC54FF60, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
13:43:38 (34736): wrapper (7.9.26016): starting
13:43:38 (34736): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file E:\ProgramData\BOINC\slots\17\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
14:13:52 (34736): C:/Windows/system32/cmd.exe exited; CPU time 1703.437500
14:13:52 (34736): 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: 36141937 bytes.
Dumping objects ->
{1555} normal block at 0x000001D791A2B740, 48 bytes long.
Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44
{1544} normal block at 0x000001D791A2B510, 48 bytes long.
Data: <HOME=E:\ProgramD> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 44
{1533} normal block at 0x000001D791A2B660, 48 bytes long.
Data: <TMP=E:\ProgramDa> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 61
{1522} normal block at 0x000001D791A2B430, 48 bytes long.
Data: <TEMP=E:\ProgramD> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44
{1511} normal block at 0x000001D791A2B350, 48 bytes long.
Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61
{1480} normal block at 0x000001D791A32A30, 64 bytes long.
Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {1467} normal block at 0x000001D791A333B0, 8 bytes long.
Data: < > 00 00 A0 91 D7 01 00 00
{303} normal block at 0x000001D791A33630, 8 bytes long.
Data: <PV > 50 56 A3 91 D7 01 00 00
{294} normal block at 0x000001D791A1AEE0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x000001D791A33D60, 16 bytes long.
Data: <XU > 58 55 A3 91 D7 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001D791A33270, 16 bytes long.
Data: <0U > 30 55 A3 91 D7 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001D791A2CDE0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x000001D791A33220, 16 bytes long.
Data: < U > 08 55 A3 91 D7 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001D791A33C20, 16 bytes long.
Data: < T > E0 54 A3 91 D7 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001D791A32F50, 16 bytes long.
Data: < T > B8 54 A3 91 D7 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001D791A33A90, 16 bytes long.
Data: < T > 90 54 A3 91 D7 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001D791A2B5F0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x000001D791A32EB0, 16 bytes long.
Data: <H > 48 BB A1 91 D7 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001D791A2CC00, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x000001D791A33590, 16 bytes long.
Data: < > 20 BB A1 91 D7 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001D791A336D0, 16 bytes long.
Data: < > F8 BA A1 91 D7 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001D791A33A40, 16 bytes long.
Data: < > D0 BA A1 91 D7 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001D791A33B30, 16 bytes long.
Data: < > A8 BA A1 91 D7 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001D791A33090, 16 bytes long.
Data: < > 80 BA A1 91 D7 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001D791A33360, 16 bytes long.
Data: <X > 58 BA A1 91 D7 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001D791A2C9C0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x000001D791A332C0, 16 bytes long.
Data: <0 > 30 BA A1 91 D7 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001D791A1BA30, 320 bytes long.
Data: < 2 > C0 32 A3 91 D7 01 00 00 C0 C9 A2 91 D7 01 00 00
{273} normal block at 0x000001D791A334F0, 16 bytes long.
Data: <pT > 70 54 A3 91 D7 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001D791A32FA0, 16 bytes long.
Data: <HT > 48 54 A3 91 D7 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001D791A2D1A0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x000001D791A33810, 16 bytes long.
Data: < T > 20 54 A3 91 D7 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001D791A2D5C0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x000001D791A33BD0, 16 bytes long.
Data: <hS > 68 53 A3 91 D7 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001D791A33900, 16 bytes long.
Data: <@S > 40 53 A3 91 D7 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001D791A331D0, 16 bytes long.
Data: < S > 18 53 A3 91 D7 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001D791A338B0, 16 bytes long.
Data: < R > F0 52 A3 91 D7 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001D791A33310, 16 bytes long.
Data: < R > C8 52 A3 91 D7 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001D791A33180, 16 bytes long.
Data: < R > A0 52 A3 91 D7 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001D791A32FF0, 16 bytes long.
Data: < > D0 B6 A2 91 D7 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001D791A2B6D0, 40 bytes long.
Data: < / 0* > F0 2F A3 91 D7 01 00 00 30 2A A3 91 D7 01 00 00
{259} normal block at 0x000001D791A33770, 16 bytes long.
Data: < R > 80 52 A3 91 D7 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001D791A33450, 16 bytes long.
Data: <XR > 58 52 A3 91 D7 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001D791A2CD80, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x000001D791A339F0, 16 bytes long.
Data: <0R > 30 52 A3 91 D7 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001D791A35230, 992 bytes long.
Data: < 9 > F0 39 A3 91 D7 01 00 00 80 CD A2 91 D7 01 00 00
{91} normal block at 0x000001D791A2C960, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x000001D791A270F0, 16 bytes long.
Data: < > 80 B5 A2 91 D7 01 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000001D791A2B580, 40 bytes long.
Data: < p ` > F0 70 A2 91 D7 01 00 00 60 C9 A2 91 D7 01 00 00
{68} normal block at 0x000001D791A27050, 16 bytes long.
Data: < y > 80 EA DE 79 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001D791A26F60, 16 bytes long.
Data: <@ y > 40 E9 DE 79 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001D791A26E20, 16 bytes long.
Data: < W y > F8 57 DB 79 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001D791A26DD0, 16 bytes long.
Data: < W y > D8 57 DB 79 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001D791A27000, 16 bytes long.
Data: <P y > 50 04 DB 79 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001D791A26880, 16 bytes long.
Data: <0 y > 30 04 DB 79 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001D791A26970, 16 bytes long.
Data: < y > E0 02 DB 79 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001D791A26FB0, 16 bytes long.
Data: < y > 10 04 DB 79 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001D791A26A10, 16 bytes long.
Data: <p y > 70 04 DB 79 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001D791A26470, 16 bytes long.
Data: < y > 18 C0 D9 79 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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