Task 38607817
| Name | p38_A31_A33_r0_1-QUICO_ATM_GAFF2_NAGL_p38-2-6-RND0252_2 |
| Workunit | 31555961 |
| Created | 14 Apr 2026, 13:57:55 UTC |
| Sent | 14 Apr 2026, 13:58:44 UTC |
| Report deadline | 19 Apr 2026, 13:58:44 UTC |
| Received | 15 Apr 2026, 15:50:55 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 593978 |
| Run time | 5 hours 59 min 51 sec |
| CPU time | 5 hours 59 min 51 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 16,497.11 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 694.29 MB |
| Peak swap size | 12.87 GB |
| Peak disk usage | 3.07 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
04:46:41 (6696): wrapper (7.9.26016): starting
04:46:41 (6696): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A33_0.pdb
QB_A31_A33_0.xml
QB_A31_A33.inpcrd
QB_A31_A33_input.yaml
QB_A31_A33.pdb
QB_A31_A33.prmtop
QB_A31_A33_sys.xml
run.bat
run.sh
04:46:43 (6696): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:46:43 (6696): 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\35\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\35\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) : {3835129} normal block at 0x00000266C9907EB0, 8 bytes long.
Data: < B f > 00 00 42 CB 66 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833946} normal block at 0x00000266C99EE8A0, 1080 bytes long.
Data: < r H > 84 72 00 00 CD CD CD CD 48 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x00000266C9912970, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
08:13:00 (28720): wrapper (7.9.26016): starting
08:13:00 (28720): 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\35\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1481} normal block at 0x000001556A352310, 8 bytes long.
Data: < kU > 00 00 D7 6B 55 01 00 00
..\lib\diagnostics_win.cpp(417) : {298} normal block at 0x000001556A3536A0, 1080 bytes long.
Data: <|E L > 7C 45 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00
Object dump complete.
08:49:28 (21328): wrapper (7.9.26016): starting
08:49:28 (21328): 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\35\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: Exiting with failure status due to previous errors
11:43:49 (21328): C:/Windows/system32/cmd.exe exited; CPU time 10687.203125
11:43:49 (21328): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 183161908 bytes.
Dumping objects ->
{1570} normal block at 0x0000029067EEB2C0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1559} normal block at 0x0000029067EEB3A0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1548} normal block at 0x0000029067EEB250, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1537} normal block at 0x0000029067EEB170, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1526} normal block at 0x0000029067EEB090, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1495} normal block at 0x0000029067EDAE20, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1484} normal block at 0x0000029067ED5B10, 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) : {1481} normal block at 0x0000029067EF2DB0, 8 bytes long.
Data: < g > 00 00 EC 67 90 02 00 00
{879} normal block at 0x0000029067ED5A70, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{299} normal block at 0x0000029067EF2810, 8 bytes long.
Data: < 6 g > A0 36 EF 67 90 02 00 00
{290} normal block at 0x0000029067ED5C20, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{289} normal block at 0x0000029067EF3120, 16 bytes long.
Data: < 5 g > A8 35 EF 67 90 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000029067EF2D60, 16 bytes long.
Data: < 5 g > 80 35 EF 67 90 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000029067EED090, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{286} normal block at 0x0000029067EF2540, 16 bytes long.
Data: <X5 g > 58 35 EF 67 90 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000029067EF2C20, 16 bytes long.
Data: <05 g > 30 35 EF 67 90 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000029067EF2900, 16 bytes long.
Data: < 5 g > 08 35 EF 67 90 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000029067EF2F40, 16 bytes long.
Data: < 4 g > E0 34 EF 67 90 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000029067EEB1E0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{281} normal block at 0x0000029067EF2680, 16 bytes long.
Data: < g > C8 C2 EE 67 90 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000029067EEC850, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{279} normal block at 0x0000029067EF2360, 16 bytes long.
Data: < g > A0 C2 EE 67 90 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000029067EF2B30, 16 bytes long.
Data: <x g > 78 C2 EE 67 90 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000029067EF28B0, 16 bytes long.
Data: <P g > 50 C2 EE 67 90 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000029067EF27C0, 16 bytes long.
Data: <( g > 28 C2 EE 67 90 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000029067EF2E50, 16 bytes long.
Data: < g > 00 C2 EE 67 90 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000029067EF24F0, 16 bytes long.
Data: < g > D8 C1 EE 67 90 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000029067EED1B0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{271} normal block at 0x0000029067EF2E00, 16 bytes long.
Data: < g > B0 C1 EE 67 90 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000029067EEC1B0, 320 bytes long.
Data: < . g g > 00 2E EF 67 90 02 00 00 B0 D1 EE 67 90 02 00 00
{269} normal block at 0x0000029067EF2EF0, 16 bytes long.
Data: < 4 g > C0 34 EF 67 90 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000029067EF2770, 16 bytes long.
Data: < 4 g > 98 34 EF 67 90 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000029067EECC70, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{266} normal block at 0x0000029067EF2860, 16 bytes long.
Data: <p4 g > 70 34 EF 67 90 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000029067EEC6D0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{264} normal block at 0x0000029067EF24A0, 16 bytes long.
Data: < 3 g > B8 33 EF 67 90 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000029067EF2A90, 16 bytes long.
Data: < 3 g > 90 33 EF 67 90 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000029067EF2D10, 16 bytes long.
Data: <h3 g > 68 33 EF 67 90 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000029067EF2400, 16 bytes long.
Data: <@3 g > 40 33 EF 67 90 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000029067EF2A40, 16 bytes long.
Data: < 3 g > 18 33 EF 67 90 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000029067EF2450, 16 bytes long.
Data: < 2 g > F0 32 EF 67 90 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000029067EF2630, 16 bytes long.
Data: <@ g > 40 B6 EE 67 90 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000029067EEB640, 40 bytes long.
Data: <0& g g > 30 26 EF 67 90 02 00 00 20 AE ED 67 90 02 00 00
{255} normal block at 0x0000029067EF2720, 16 bytes long.
Data: < 2 g > D0 32 EF 67 90 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000029067EF30D0, 16 bytes long.
Data: < 2 g > A8 32 EF 67 90 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x0000029067EEC430, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{252} normal block at 0x0000029067EF2CC0, 16 bytes long.
Data: < 2 g > 80 32 EF 67 90 02 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x0000029067EF3280, 992 bytes long.
Data: < , g 0 g > C0 2C EF 67 90 02 00 00 30 C4 EE 67 90 02 00 00
{87} normal block at 0x0000029067EEC610, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{86} normal block at 0x0000029067EE63F0, 16 bytes long.
Data: < g > 00 B1 EE 67 90 02 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x0000029067EEB100, 40 bytes long.
Data: < c g g > F0 63 EE 67 90 02 00 00 10 C6 EE 67 90 02 00 00
{64} normal block at 0x0000029067EE6D50, 16 bytes long.
Data: < > 80 EA CD CD F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000029067EE6F80, 16 bytes long.
Data: <@ > 40 E9 CD CD F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000029067EE7020, 16 bytes long.
Data: < W > F8 57 CA CD F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000029067EE6BC0, 16 bytes long.
Data: < W > D8 57 CA CD F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000029067EE63A0, 16 bytes long.
Data: <P > 50 04 CA CD F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000029067EE6350, 16 bytes long.
Data: <0 > 30 04 CA CD F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000029067EE6E90, 16 bytes long.
Data: < > E0 02 CA CD F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000029067EE6710, 16 bytes long.
Data: < > 10 04 CA CD F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000029067EE6670, 16 bytes long.
Data: <p > 70 04 CA CD F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x0000029067EE6AD0, 16 bytes long.
Data: < > 18 C0 C8 CD F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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