Task 38654356
| Name | test_366-GPUGRID_TEST_ATM_4STEP_20261023-2-4-RND7897_0 |
| Workunit | 31598183 |
| Created | 24 Oct 2026, 7:09:55 UTC |
| Sent | 24 Oct 2026, 7:10:08 UTC |
| Report deadline | 29 Oct 2026, 7:10:08 UTC |
| Received | 24 Oct 2026, 15:51:24 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 654777 |
| Run time | 30 min 30 sec |
| CPU time | 27 min 48 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 56,774.19 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 744.90 MB |
| Peak swap size | 13.05 GB |
| Peak disk usage | 3.46 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
09:13:08 (3536): wrapper (7.9.26016): starting
09:13:08 (3536): 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
09:13:10 (3536): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:13:10 (3536): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
WARNING: Retrying (Retry(total=4, connect=None, read=None, redirect=None, status=None)) after connection broken by 'NewConnectionError('<pip._vendor.urllib3.connection.HTTPSConnection object at 0x00000163EF9E8F90>: Failed to establish a new connection: [Errno 11001] getaddrinfo failed')': /simple/pyaml/
WARNING: Retrying (Retry(total=3, connect=None, read=None, redirect=None, status=None)) after connection broken by 'NewConnectionError('<pip._vendor.urllib3.connection.HTTPSConnection object at 0x00000163EFAACA50>: Failed to establish a new connection: [Errno 11001] getaddrinfo failed')': /simple/pyaml/
WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\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 'C:\ProgramData\BOINC\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) : {3835147} normal block at 0x00000222D534EEC0, 8 bytes long.
Data: < " > 00 00 85 D5 22 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x00000222D72359A0, 1080 bytes long.
Data: <XM > 58 4D 00 00 CD CD CD CD A0 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000222D5350A30, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
16:26:49 (6128): wrapper (7.9.26016): starting
16:26:49 (6128): 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\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
16:50:24 (6128): C:/Windows/system32/cmd.exe exited; CPU time 1405.515625
16:50:24 (6128): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 22688616 bytes.
Dumping objects ->
{1581} normal block at 0x0000026AEA2C4B50, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1570} normal block at 0x0000026AEA2C4A70, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1559} normal block at 0x0000026AEA2C47D0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1548} normal block at 0x0000026AEA2C4840, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1537} normal block at 0x0000026AEA2C4760, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1506} normal block at 0x0000026AEA2AD430, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1495} normal block at 0x0000026AEA2AC200, 141 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) : {1492} normal block at 0x0000026AEA2C6200, 8 bytes long.
Data: < j > 00 00 8F EA 6A 02 00 00
{891} normal block at 0x0000026AEA2AB4E0, 141 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{306} normal block at 0x0000026AEA2C53F0, 8 bytes long.
Data: < f, j > E0 66 2C EA 6A 02 00 00
{297} normal block at 0x0000026AEA2B66B0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x0000026AEA2C5DF0, 16 bytes long.
Data: < e, j > E8 65 2C EA 6A 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000026AEA2C5580, 16 bytes long.
Data: < e, j > C0 65 2C EA 6A 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000026AEA2C02A0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x0000026AEA2C5530, 16 bytes long.
Data: < e, j > 98 65 2C EA 6A 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000026AEA2C5D50, 16 bytes long.
Data: <pe, j > 70 65 2C EA 6A 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000026AEA2C61B0, 16 bytes long.
Data: <He, j > 48 65 2C EA 6A 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000026AEA2C5EE0, 16 bytes long.
Data: < e, j > 20 65 2C EA 6A 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000026AEA2C4CA0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x0000026AEA2C5850, 16 bytes long.
Data: <H * j > 48 EF 2A EA 6A 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000026AEA2BFC40, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x0000026AEA2C53A0, 16 bytes long.
Data: < * j > 20 EF 2A EA 6A 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000026AEA2C55D0, 16 bytes long.
Data: < * j > F8 EE 2A EA 6A 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000026AEA2C54E0, 16 bytes long.
Data: < * j > D0 EE 2A EA 6A 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000026AEA2C5CB0, 16 bytes long.
Data: < * j > A8 EE 2A EA 6A 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000026AEA2C6160, 16 bytes long.
Data: < * j > 80 EE 2A EA 6A 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000026AEA2C5440, 16 bytes long.
Data: <X * j > 58 EE 2A EA 6A 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000026AEA2C01E0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x0000026AEA2C5E40, 16 bytes long.
Data: <0 * j > 30 EE 2A EA 6A 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000026AEA2AEE30, 320 bytes long.
Data: <@^, j , j > 40 5E 2C EA 6A 02 00 00 E0 01 2C EA 6A 02 00 00
{276} normal block at 0x0000026AEA2C6070, 16 bytes long.
Data: < e, j > 00 65 2C EA 6A 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000026AEA2C60C0, 16 bytes long.
Data: < d, j > D8 64 2C EA 6A 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000026AEA2C0240, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x0000026AEA2C5D00, 16 bytes long.
Data: < d, j > B0 64 2C EA 6A 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000026AEA2C0120, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x0000026AEA2C5B70, 16 bytes long.
Data: < c, j > F8 63 2C EA 6A 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000026AEA2C6250, 16 bytes long.
Data: < c, j > D0 63 2C EA 6A 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000026AEA2C6110, 16 bytes long.
Data: < c, j > A8 63 2C EA 6A 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000026AEA2C5A80, 16 bytes long.
Data: < c, j > 80 63 2C EA 6A 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000026AEA2C5940, 16 bytes long.
Data: <Xc, j > 58 63 2C EA 6A 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000026AEA2C5350, 16 bytes long.
Data: <0c, j > 30 63 2C EA 6A 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000026AEA2C5300, 16 bytes long.
Data: < J, j > 00 4A 2C EA 6A 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000026AEA2C4A00, 40 bytes long.
Data: < S, j 0 * j > 00 53 2C EA 6A 02 00 00 30 D4 2A EA 6A 02 00 00
{262} normal block at 0x0000026AEA2C5490, 16 bytes long.
Data: < c, j > 10 63 2C EA 6A 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000026AEA2C5C60, 16 bytes long.
Data: < b, j > E8 62 2C EA 6A 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000026AEA2BFF40, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x0000026AEA2C5C10, 16 bytes long.
Data: < b, j > C0 62 2C EA 6A 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000026AEA2C62C0, 992 bytes long.
Data: < \, j @ + j > 10 5C 2C EA 6A 02 00 00 40 FF 2B EA 6A 02 00 00
{94} normal block at 0x0000026AEA2BF8E0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x0000026AEA2BF5C0, 16 bytes long.
Data: < I, j > 20 49 2C EA 6A 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x0000026AEA2C4920, 40 bytes long.
Data: < + j + j > C0 F5 2B EA 6A 02 00 00 E0 F8 2B EA 6A 02 00 00
{71} normal block at 0x0000026AEA2BF110, 16 bytes long.
Data: < > 80 EA D7 0B F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000026AEA2BEE90, 16 bytes long.
Data: <@ > 40 E9 D7 0B F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000026AEA2BF480, 16 bytes long.
Data: < W > F8 57 D4 0B F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000026AEA2BEF80, 16 bytes long.
Data: < W > D8 57 D4 0B F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000026AEA2BE850, 16 bytes long.
Data: <P > 50 04 D4 0B F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000026AEA2BE800, 16 bytes long.
Data: <0 > 30 04 D4 0B F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000026AEA2BF0C0, 16 bytes long.
Data: < > E0 02 D4 0B F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000026AEA2BEE40, 16 bytes long.
Data: < > 10 04 D4 0B F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000026AEA2BEB20, 16 bytes long.
Data: <p > 70 04 D4 0B F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000026AEA2BF340, 16 bytes long.
Data: < > 18 C0 D2 0B F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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