Task 38639031
| Name | MCL1_RE_A29_A01_r0_5-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-4-6-RND6764_2 |
| Workunit | 31579762 |
| Created | 30 Apr 2026, 13:44:38 UTC |
| Sent | 30 Apr 2026, 13:44:48 UTC |
| Report deadline | 5 May 2026, 13:44:48 UTC |
| Received | 2 May 2026, 10:18:08 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 616757 |
| Run time | 3 hours 24 min 15 sec |
| CPU time | 3 hours 24 min 15 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 | 475.19 MB |
| Peak swap size | 12.51 GB |
| Peak disk usage | 2.92 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
16:51:06 (15132): wrapper (7.9.26016): starting
16:51:06 (15132): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A01_0.pdb
QB_A29_A01_0.xml
QB_A29_A01.inpcrd
QB_A29_A01_input.yaml
QB_A29_A01.pdb
QB_A29_A01.prmtop
QB_A29_A01_sys.xml
run.bat
run.sh
16:51:07 (15132): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:51:07 (15132): 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\30\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\30\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) : {3835179} normal block at 0x000001FC362D7D80, 8 bytes long.
Data: < 7 > 00 00 DE 37 FC 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833946} normal block at 0x000001FC363BE9B0, 1080 bytes long.
Data: <d > 64 13 00 00 CD CD CD CD C8 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001FC362E0EC0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
10:36:13 (18908): wrapper (7.9.26016): starting
10:36:13 (18908): 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\30\tmp gi… esistente.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
12:17:51 (18908): C:/Windows/system32/cmd.exe exited; CPU time 6191.984375
12:17:51 (18908): 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: 83366123 bytes.
Dumping objects ->
{1620} normal block at 0x0000020B437BC1D0, 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 0x0000020B437BC010, 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 0x0000020B437BC0F0, 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 0x0000020B437BBF30, 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 0x0000020B437BC080, 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 0x0000020B437AAE90, 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 0x0000020B437BCFE0, 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 0x0000020B437C3310, 8 bytes long.
Data: < sC > 00 00 73 43 0B 02 00 00
{907} normal block at 0x0000020B437A61F0, 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 0x0000020B437C36D0, 8 bytes long.
Data: < D|C > C0 44 7C 43 0B 02 00 00
{290} normal block at 0x0000020B437A5BE0, 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 0x0000020B437C3A90, 16 bytes long.
Data: < C|C > C8 43 7C 43 0B 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000020B437C3A40, 16 bytes long.
Data: < C|C > A0 43 7C 43 0B 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000020B437BD4F0, 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 0x0000020B437C3950, 16 bytes long.
Data: <xC|C > 78 43 7C 43 0B 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000020B437C3F40, 16 bytes long.
Data: <PC|C > 50 43 7C 43 0B 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000020B437C3900, 16 bytes long.
Data: <(C|C > 28 43 7C 43 0B 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000020B437C3590, 16 bytes long.
Data: < C|C > 00 43 7C 43 0B 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000020B437BC400, 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 0x0000020B437C3360, 16 bytes long.
Data: <x[zC > 78 5B 7A 43 0B 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000020B437BDDF0, 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 0x0000020B437C38B0, 16 bytes long.
Data: <P[zC > 50 5B 7A 43 0B 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000020B437C3E50, 16 bytes long.
Data: <([zC > 28 5B 7A 43 0B 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000020B437C3D60, 16 bytes long.
Data: < [zC > 00 5B 7A 43 0B 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000020B437C3130, 16 bytes long.
Data: < ZzC > D8 5A 7A 43 0B 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000020B437C3540, 16 bytes long.
Data: < ZzC > B0 5A 7A 43 0B 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000020B437C3EF0, 16 bytes long.
Data: < ZzC > 88 5A 7A 43 0B 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000020B437BD490, 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 0x0000020B437C34F0, 16 bytes long.
Data: <`ZzC > 60 5A 7A 43 0B 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000020B437A5A60, 320 bytes long.
Data: < 4|C {C > F0 34 7C 43 0B 02 00 00 90 D4 7B 43 0B 02 00 00
{269} normal block at 0x0000020B437C3AE0, 16 bytes long.
Data: < B|C > E0 42 7C 43 0B 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000020B437C3680, 16 bytes long.
Data: < B|C > B8 42 7C 43 0B 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000020B437BDA90, 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 0x0000020B437C3860, 16 bytes long.
Data: < B|C > 90 42 7C 43 0B 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000020B437BDCD0, 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 0x0000020B437C3630, 16 bytes long.
Data: < A|C > D8 41 7C 43 0B 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000020B437C3B80, 16 bytes long.
Data: < A|C > B0 41 7C 43 0B 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000020B437C3810, 16 bytes long.
Data: < A|C > 88 41 7C 43 0B 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000020B437C3450, 16 bytes long.
Data: <`A|C > 60 41 7C 43 0B 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000020B437C33B0, 16 bytes long.
Data: <8A|C > 38 41 7C 43 0B 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000020B437C35E0, 16 bytes long.
Data: < A|C > 10 41 7C 43 0B 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000020B437C3C20, 16 bytes long.
Data: < {C > A0 BF 7B 43 0B 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000020B437BBFA0, 40 bytes long.
Data: < <|C zC > 20 3C 7C 43 0B 02 00 00 90 AE 7A 43 0B 02 00 00
{255} normal block at 0x0000020B437C39F0, 16 bytes long.
Data: < @|C > F0 40 7C 43 0B 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000020B437C3B30, 16 bytes long.
Data: < @|C > C8 40 7C 43 0B 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x0000020B437BE030, 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 0x0000020B437C3DB0, 16 bytes long.
Data: < @|C > A0 40 7C 43 0B 02 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x0000020B437C40A0, 992 bytes long.
Data: < =|C 0 {C > B0 3D 7C 43 0B 02 00 00 30 E0 7B 43 0B 02 00 00
{87} normal block at 0x0000020B437BD7F0, 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 0x0000020B437B7290, 16 bytes long.
Data: <P {C > 50 C5 7B 43 0B 02 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x0000020B437BC550, 40 bytes long.
Data: < r{C {C > 90 72 7B 43 0B 02 00 00 F0 D7 7B 43 0B 02 00 00
{64} normal block at 0x0000020B437B7970, 16 bytes long.
Data: < 1 > 80 EA 31 EF F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000020B437B7D80, 16 bytes long.
Data: <@ 1 > 40 E9 31 EF F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000020B437B80A0, 16 bytes long.
Data: < W. > F8 57 2E EF F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000020B437B7BF0, 16 bytes long.
Data: < W. > D8 57 2E EF F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000020B437B7240, 16 bytes long.
Data: <P . > 50 04 2E EF F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000020B437B7600, 16 bytes long.
Data: <0 . > 30 04 2E EF F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000020B437B71A0, 16 bytes long.
Data: < . > E0 02 2E EF F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000020B437B71F0, 16 bytes long.
Data: < . > 10 04 2E EF F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000020B437B7EC0, 16 bytes long.
Data: <p . > 70 04 2E EF F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x0000020B437B76F0, 16 bytes long.
Data: < , > 18 C0 2C EF F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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