Task 38662325
| Name | test_1295-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND3778_1 |
| Workunit | 31605507 |
| Created | 24 Oct 2026, 18:45:06 UTC |
| Sent | 24 Oct 2026, 18:45:17 UTC |
| Report deadline | 29 Oct 2026, 18:45:17 UTC |
| Received | 24 Oct 2026, 20:13:28 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 637827 |
| Run time | 43 min 55 sec |
| CPU time | 42 min 26 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 9,073.70 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 674.73 MB |
| Peak swap size | 5.26 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
21:47:51 (8624): wrapper (7.9.26016): starting
21:47:51 (8624): 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
21:48:00 (8624): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:48:00 (8624): 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 'D:\BOINC_Projects\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 'D:\BOINC_Projects\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) : {3835153} normal block at 0x000001DA91AF6E70, 8 bytes long.
Data: < > 00 00 A9 91 DA 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833952} normal block at 0x000001DA937A6700, 1080 bytes long.
Data: < & > CC 26 00 00 CD CD CD CD A8 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001DA91B01C80, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
22:27:15 (22708): wrapper (7.9.26016): starting
22:27:15 (22708): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\BOINC_Projects\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
22:38:00 (22708): C:/Windows/system32/cmd.exe exited; CPU time 607.453125
22:38:00 (22708): called boinc_finish(0)
0 bytes in 0 Free Blocks.
192 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: 11840217 bytes.
Dumping objects ->
{1590} normal block at 0x00000188538EE0E0, 48 bytes long.
Data: <PATH=D:\BOINC_Pr> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5F 50 72
{1579} normal block at 0x00000188538EC720, 32 bytes long.
Data: <HOME=D:\BOINC_Pr> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5F 50 72
{1568} normal block at 0x00000188538EBFA0, 32 bytes long.
Data: <TMP=D:\BOINC_Pro> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5F 50 72 6F
{1557} normal block at 0x00000188538EC8A0, 32 bytes long.
Data: <TEMP=D:\BOINC_Pr> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5F 50 72
{1546} normal block at 0x00000188538EDC10, 48 bytes long.
Data: <TMPDIR=D:\BOINC_> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5F
{1515} normal block at 0x00000188538EE1C0, 48 bytes long.
Data: <PATH=D:\BOINC_Pr> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5F 50 72
..\api\boinc_api.cpp(309) : {1502} normal block at 0x00000188538F2F90, 8 bytes long.
Data: < +U > 00 00 2B 55 88 01 00 00
{302} normal block at 0x00000188538F2B80, 8 bytes long.
Data: <pB S > 70 42 8F 53 88 01 00 00
{293} normal block at 0x00000188538DB540, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x00000188538F2F40, 16 bytes long.
Data: <xA S > 78 41 8F 53 88 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000188538F2AE0, 16 bytes long.
Data: <PA S > 50 41 8F 53 88 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000188538EBAC0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{289} normal block at 0x00000188538F37B0, 16 bytes long.
Data: <(A S > 28 41 8F 53 88 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000188538F3350, 16 bytes long.
Data: < A S > 00 41 8F 53 88 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000188538F2EA0, 16 bytes long.
Data: < @ S > D8 40 8F 53 88 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000188538F3260, 16 bytes long.
Data: < @ S > B0 40 8F 53 88 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000188538EDD60, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x00000188538F3710, 16 bytes long.
Data: < b S > 18 62 8D 53 88 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000188538EC360, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x00000188538F3670, 16 bytes long.
Data: < a S > F0 61 8D 53 88 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000188538F2E50, 16 bytes long.
Data: < a S > C8 61 8D 53 88 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000188538F2C70, 16 bytes long.
Data: < a S > A0 61 8D 53 88 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000188538F3620, 16 bytes long.
Data: <xa S > 78 61 8D 53 88 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000188538F2D60, 16 bytes long.
Data: <Pa S > 50 61 8D 53 88 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000188538F3990, 16 bytes long.
Data: <(a S > 28 61 8D 53 88 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000188538EBA00, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x00000188538F35D0, 16 bytes long.
Data: < a S > 00 61 8D 53 88 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000188538D6100, 320 bytes long.
Data: < 5 S S > D0 35 8F 53 88 01 00 00 00 BA 8E 53 88 01 00 00
{272} normal block at 0x00000188538F31C0, 16 bytes long.
Data: < @ S > 90 40 8F 53 88 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000188538F33F0, 16 bytes long.
Data: <h@ S > 68 40 8F 53 88 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000188538EC6C0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x00000188538F38A0, 16 bytes long.
Data: <@@ S > 40 40 8F 53 88 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000188538EC120, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x00000188538F3030, 16 bytes long.
Data: < ? S > 88 3F 8F 53 88 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000188538F3210, 16 bytes long.
Data: <`? S > 60 3F 8F 53 88 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000188538F2BD0, 16 bytes long.
Data: <8? S > 38 3F 8F 53 88 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000188538F3760, 16 bytes long.
Data: < ? S > 10 3F 8F 53 88 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000188538F3440, 16 bytes long.
Data: < > S > E8 3E 8F 53 88 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000188538F33A0, 16 bytes long.
Data: < > S > C0 3E 8F 53 88 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000188538F2D10, 16 bytes long.
Data: < S > A0 E2 8E 53 88 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000188538EE2A0, 40 bytes long.
Data: < - S S > 10 2D 8F 53 88 01 00 00 C0 E1 8E 53 88 01 00 00
{258} normal block at 0x00000188538F2CC0, 16 bytes long.
Data: < > S > A0 3E 8F 53 88 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000188538F3580, 16 bytes long.
Data: <x> S > 78 3E 8F 53 88 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000188538EC0C0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x00000188538F3530, 16 bytes long.
Data: <P> S > 50 3E 8F 53 88 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x00000188538F3E50, 992 bytes long.
Data: <05 S S > 30 35 8F 53 88 01 00 00 C0 C0 8E 53 88 01 00 00
{90} normal block at 0x00000188538EC3C0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x00000188538E70A0, 16 bytes long.
Data: < S > D0 DD 8E 53 88 01 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x00000188538EDDD0, 40 bytes long.
Data: < p S S > A0 70 8E 53 88 01 00 00 C0 C3 8E 53 88 01 00 00
{67} normal block at 0x00000188538E6D30, 16 bytes long.
Data: < e > 80 EA 95 65 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000188538E7910, 16 bytes long.
Data: <@ e > 40 E9 95 65 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000188538E78C0, 16 bytes long.
Data: < W e > F8 57 92 65 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000188538E7870, 16 bytes long.
Data: < W e > D8 57 92 65 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000188538E72D0, 16 bytes long.
Data: <P e > 50 04 92 65 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000188538E7B40, 16 bytes long.
Data: <0 e > 30 04 92 65 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000188538E6E20, 16 bytes long.
Data: < e > E0 02 92 65 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000188538E7050, 16 bytes long.
Data: < e > 10 04 92 65 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000188538E7000, 16 bytes long.
Data: <p e > 70 04 92 65 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000188538E77D0, 16 bytes long.
Data: < e > 18 C0 90 65 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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