Task 38642904
| Name | shp2_A08_A02_r0_5-QUICO_ATM_GAFF2_NAGL_shp2-4-6-RND1671_0 |
| Workunit | 31589535 |
| Created | 7 May 2026, 6:26:32 UTC |
| Sent | 7 May 2026, 6:26:35 UTC |
| Report deadline | 12 May 2026, 6:26:35 UTC |
| Received | 9 May 2026, 8:57:04 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 596137 |
| Run time | 9 hours 56 min 38 sec |
| CPU time | 9 hours 50 min 10 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 15,672.86 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 872.33 MB |
| Peak swap size | 4.15 GB |
| Peak disk usage | 3.23 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
09:07:47 (536840): wrapper (7.9.26016): starting
09:07:47 (536840): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A02_0.pdb
QB_A08_A02_0.xml
QB_A08_A02.inpcrd
QB_A08_A02_input.yaml
QB_A08_A02.pdb
QB_A08_A02.prmtop
QB_A08_A02_sys.xml
run.bat
run.sh
09:07:49 (536840): Library/usr/bin/tar.exe exited; CPU time 0.031250
09:07:49 (536840): 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\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) : {3835098} normal block at 0x00000196037B6540, 8 bytes long.
Data: < x > 00 00 78 03 96 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833952} normal block at 0x0000019605494CA0, 1080 bytes long.
Data: <H& > 48 26 07 00 CD CD CD CD 88 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000196037C1030, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
08:22:24 (582184): wrapper (7.9.26016): starting
08:22:24 (582184): 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
10:54:40 (582184): C:/Windows/system32/cmd.exe exited; CPU time 8974.765625
10:54:40 (582184): 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: 102918470 bytes.
Dumping objects ->
{1535} normal block at 0x000001519656C270, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1524} normal block at 0x000001519656C0B0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1513} normal block at 0x000001519656C040, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1502} normal block at 0x000001519656BFD0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1491} normal block at 0x000001519656C4A0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1460} normal block at 0x000001519655AE60, 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) : {1447} normal block at 0x0000015196573D60, 8 bytes long.
Data: < Q > 00 00 F0 97 51 01 00 00
{302} normal block at 0x0000015196573DB0, 8 bytes long.
Data: <0HW Q > 30 48 57 96 51 01 00 00
{293} normal block at 0x000001519655D880, 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 0x0000015196573AE0, 16 bytes long.
Data: <8GW Q > 38 47 57 96 51 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000015196573900, 16 bytes long.
Data: < GW Q > 10 47 57 96 51 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001519656E140, 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 0x0000015196573A90, 16 bytes long.
Data: < FW Q > E8 46 57 96 51 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000151965738B0, 16 bytes long.
Data: < FW Q > C0 46 57 96 51 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000015196574170, 16 bytes long.
Data: < FW Q > 98 46 57 96 51 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000151965739F0, 16 bytes long.
Data: <pFW Q > 70 46 57 96 51 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001519656C6D0, 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 0x0000015196573A40, 16 bytes long.
Data: < U Q > F8 AD 55 96 51 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001519656E0E0, 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 0x0000015196573860, 16 bytes long.
Data: < U Q > D0 AD 55 96 51 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000151965743A0, 16 bytes long.
Data: < U Q > A8 AD 55 96 51 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000015196573810, 16 bytes long.
Data: < U Q > 80 AD 55 96 51 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000015196573770, 16 bytes long.
Data: <X U Q > 58 AD 55 96 51 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000015196573EA0, 16 bytes long.
Data: <0 U Q > 30 AD 55 96 51 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000015196574260, 16 bytes long.
Data: < U Q > 08 AD 55 96 51 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001519656E080, 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 0x00000151965742B0, 16 bytes long.
Data: < U Q > E0 AC 55 96 51 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001519655ACE0, 320 bytes long.
Data: < BW Q V Q > B0 42 57 96 51 01 00 00 80 E0 56 96 51 01 00 00
{272} normal block at 0x0000015196573E50, 16 bytes long.
Data: <PFW Q > 50 46 57 96 51 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000151965740D0, 16 bytes long.
Data: <(FW Q > 28 46 57 96 51 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001519656DD20, 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 0x00000151965735E0, 16 bytes long.
Data: < FW Q > 00 46 57 96 51 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001519656DCC0, 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 0x0000015196573680, 16 bytes long.
Data: <HEW Q > 48 45 57 96 51 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000015196573720, 16 bytes long.
Data: < EW Q > 20 45 57 96 51 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000015196573EF0, 16 bytes long.
Data: < DW Q > F8 44 57 96 51 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000015196573C20, 16 bytes long.
Data: < DW Q > D0 44 57 96 51 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000015196573D10, 16 bytes long.
Data: < DW Q > A8 44 57 96 51 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000151965737C0, 16 bytes long.
Data: < DW Q > 80 44 57 96 51 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000015196573950, 16 bytes long.
Data: <` V Q > 60 C6 56 96 51 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001519656C660, 40 bytes long.
Data: <P9W Q ` U Q > 50 39 57 96 51 01 00 00 60 AE 55 96 51 01 00 00
{258} normal block at 0x00000151965741C0, 16 bytes long.
Data: <`DW Q > 60 44 57 96 51 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000015196573CC0, 16 bytes long.
Data: <8DW Q > 38 44 57 96 51 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001519656D6C0, 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 0x0000015196573C70, 16 bytes long.
Data: < DW Q > 10 44 57 96 51 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000015196574410, 992 bytes long.
Data: <p<W Q V Q > 70 3C 57 96 51 01 00 00 C0 D6 56 96 51 01 00 00
{90} normal block at 0x000001519656E020, 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 0x00000151965677F0, 16 bytes long.
Data: < V Q > F0 C5 56 96 51 01 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x000001519656C5F0, 40 bytes long.
Data: < wV Q V Q > F0 77 56 96 51 01 00 00 20 E0 56 96 51 01 00 00
{67} normal block at 0x0000015196567C00, 16 bytes long.
Data: < : > 80 EA 3A AF F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000015196567A70, 16 bytes long.
Data: <@ : > 40 E9 3A AF F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000015196567AC0, 16 bytes long.
Data: < W7 > F8 57 37 AF F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000151965673E0, 16 bytes long.
Data: < W7 > D8 57 37 AF F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000015196567B60, 16 bytes long.
Data: <P 7 > 50 04 37 AF F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000151965675C0, 16 bytes long.
Data: <0 7 > 30 04 37 AF F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000015196567CA0, 16 bytes long.
Data: < 7 > E0 02 37 AF F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000015196567B10, 16 bytes long.
Data: < 7 > 10 04 37 AF F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000151965681A0, 16 bytes long.
Data: <p 7 > 70 04 37 AF F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000015196567750, 16 bytes long.
Data: < 5 > 18 C0 35 AF F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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