Task 38620955
| Name | p38_2_A18_A08_r0_4-QUICO_ATM_OpenFF_NAGL_p38_2-2-6-RND1192_0 |
| Workunit | 31572046 |
| Created | 19 Apr 2026, 14:06:04 UTC |
| Sent | 19 Apr 2026, 14:06:13 UTC |
| Report deadline | 24 Apr 2026, 14:06:13 UTC |
| Received | 21 Apr 2026, 15:25:56 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 616757 |
| Run time | 10 hours 20 min 13 sec |
| CPU time | 10 hours 20 min 13 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 15,215.49 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 619.73 MB |
| Peak swap size | 12.87 GB |
| Peak disk usage | 3.08 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
15:45:51 (3944): wrapper (7.9.26016): starting
15:45:51 (3944): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A08_0.pdb
QB_A18_A08_0.xml
QB_A18_A08.inpcrd
QB_A18_A08_input.yaml
QB_A18_A08.pdb
QB_A18_A08.prmtop
QB_A18_A08_sys.xml
run.bat
run.sh
15:45:53 (3944): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:45:53 (3944): 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\4\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\4\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.
07:25:35 (1128): wrapper (7.9.26016): starting
07:25:35 (1128): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\4\tmp gi… esistente.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
17:25:37 (1128): C:/Windows/system32/cmd.exe exited; CPU time 37213.171875
17:25:37 (1128): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 473191170 bytes.
Dumping objects ->
{1620} normal block at 0x0000012EB639BCD0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1609} normal block at 0x0000012EB639BAA0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1598} normal block at 0x0000012EB639BB10, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1587} normal block at 0x0000012EB639BA30, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1576} normal block at 0x0000012EB639C0C0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1545} normal block at 0x0000012EB6386280, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1534} normal block at 0x0000012EB638AE00, 102 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) : {1531} normal block at 0x0000012EB63A1BE0, 8 bytes long.
Data: < . > 00 00 D2 B7 2E 01 00 00
{907} normal block at 0x0000012EB6388E30, 102 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 0x0000012EB63A2630, 8 bytes long.
Data: <@1: . > 40 31 3A B6 2E 01 00 00
{290} normal block at 0x0000012EB63A1860, 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 0x0000012EB63A2270, 16 bytes long.
Data: <H0: . > 48 30 3A B6 2E 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000012EB63A2220, 16 bytes long.
Data: < 0: . > 20 30 3A B6 2E 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000012EB639D950, 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 0x0000012EB63A2180, 16 bytes long.
Data: < /: . > F8 2F 3A B6 2E 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000012EB63A2130, 16 bytes long.
Data: < /: . > D0 2F 3A B6 2E 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000012EB63A20E0, 16 bytes long.
Data: < /: . > A8 2F 3A B6 2E 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000012EB63A2310, 16 bytes long.
Data: < /: . > 80 2F 3A B6 2E 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000012EB639BC60, 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 0x0000012EB63A1B40, 16 bytes long.
Data: < : . > F8 17 3A B6 2E 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000012EB639D8F0, 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 0x0000012EB63A1B90, 16 bytes long.
Data: < : . > D0 17 3A B6 2E 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000012EB63A1FF0, 16 bytes long.
Data: < : . > A8 17 3A B6 2E 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000012EB63A2450, 16 bytes long.
Data: < : . > 80 17 3A B6 2E 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000012EB63A1F50, 16 bytes long.
Data: <X : . > 58 17 3A B6 2E 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000012EB63A1F00, 16 bytes long.
Data: <0 : . > 30 17 3A B6 2E 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000012EB63A1A50, 16 bytes long.
Data: < : . > 08 17 3A B6 2E 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000012EB639DCB0, 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 0x0000012EB63A2860, 16 bytes long.
Data: < : . > E0 16 3A B6 2E 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000012EB63A16E0, 320 bytes long.
Data: <`(: . 9 . > 60 28 3A B6 2E 01 00 00 B0 DC 39 B6 2E 01 00 00
{269} normal block at 0x0000012EB63A22C0, 16 bytes long.
Data: <`/: . > 60 2F 3A B6 2E 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000012EB63A1E10, 16 bytes long.
Data: <8/: . > 38 2F 3A B6 2E 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000012EB639D050, 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 0x0000012EB63A21D0, 16 bytes long.
Data: < /: . > 10 2F 3A B6 2E 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000012EB639D4D0, 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 0x0000012EB63A19B0, 16 bytes long.
Data: <X.: . > 58 2E 3A B6 2E 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000012EB63A1D70, 16 bytes long.
Data: <0.: . > 30 2E 3A B6 2E 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000012EB63A1D20, 16 bytes long.
Data: < .: . > 08 2E 3A B6 2E 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000012EB63A24F0, 16 bytes long.
Data: < -: . > E0 2D 3A B6 2E 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000012EB63A1A00, 16 bytes long.
Data: < -: . > B8 2D 3A B6 2E 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000012EB63A1EB0, 16 bytes long.
Data: < -: . > 90 2D 3A B6 2E 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000012EB63A1AF0, 16 bytes long.
Data: < 9 . > 00 BF 39 B6 2E 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000012EB639BF00, 40 bytes long.
Data: < : . b8 . > F0 1A 3A B6 2E 01 00 00 80 62 38 B6 2E 01 00 00
{255} normal block at 0x0000012EB63A1FA0, 16 bytes long.
Data: <p-: . > 70 2D 3A B6 2E 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000012EB63A1AA0, 16 bytes long.
Data: <H-: . > 48 2D 3A B6 2E 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x0000012EB639D470, 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 0x0000012EB63A1C30, 16 bytes long.
Data: < -: . > 20 2D 3A B6 2E 01 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x0000012EB63A2D20, 992 bytes long.
Data: <0 : . p 9 . > 30 1C 3A B6 2E 01 00 00 70 D4 39 B6 2E 01 00 00
{87} normal block at 0x0000012EB639DDD0, 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 0x0000012EB6397920, 16 bytes long.
Data: < 9 . > 80 BB 39 B6 2E 01 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x0000012EB639BB80, 40 bytes long.
Data: < y9 . 9 . > 20 79 39 B6 2E 01 00 00 D0 DD 39 B6 2E 01 00 00
{64} normal block at 0x0000012EB6397100, 16 bytes long.
Data: < A > 80 EA 41 B8 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000012EB6397A10, 16 bytes long.
Data: <@ A > 40 E9 41 B8 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000012EB6397A60, 16 bytes long.
Data: < W> > F8 57 3E B8 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000012EB6396D40, 16 bytes long.
Data: < W> > D8 57 3E B8 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000012EB63976A0, 16 bytes long.
Data: <P > > 50 04 3E B8 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000012EB6396CF0, 16 bytes long.
Data: <0 > > 30 04 3E B8 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000012EB6397B00, 16 bytes long.
Data: < > > E0 02 3E B8 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000012EB63970B0, 16 bytes long.
Data: < > > 10 04 3E B8 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000012EB6397600, 16 bytes long.
Data: <p > > 70 04 3E B8 F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x0000012EB6397330, 16 bytes long.
Data: < < > 18 C0 3C B8 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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