Task 38644037
| Name | shp2_A11_A13_r0_2-QUICO_ATM_GAFF2_NAGL_shp2-5-6-RND8163_0 |
| Workunit | 31589920 |
| Created | 8 May 2026, 1:48:51 UTC |
| Sent | 8 May 2026, 1:49:01 UTC |
| Report deadline | 13 May 2026, 1:49:01 UTC |
| Received | 10 May 2026, 5:13:34 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 631182 |
| Run time | 4 hours 51 min 20 sec |
| CPU time | 4 hours 51 min 20 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 29,333.63 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 815.69 MB |
| Peak swap size | 5.71 GB |
| Peak disk usage | 3.28 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
13:50:57 (25276): wrapper (7.9.26016): starting
13:50:57 (25276): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A13_0.pdb
QB_A11_A13_0.xml
QB_A11_A13.inpcrd
QB_A11_A13_input.yaml
QB_A11_A13.pdb
QB_A11_A13.prmtop
QB_A11_A13_sys.xml
run.bat
run.sh
13:50:58 (25276): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:50:58 (25276): 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 0x000001F92BB7FDD0>: Failed to establish a new connection: [WinError 10013] An attempt was made to access a socket in a way forbidden by its access permissions')': /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 0x000001F92BB8C790>: Failed to establish a new connection: [WinError 10013] An attempt was made to access a socket in a way forbidden by its access permissions')': /simple/pyaml/
WARNING: Retrying (Retry(total=2, connect=None, read=None, redirect=None, status=None)) after connection broken by 'NewConnectionError('<pip._vendor.urllib3.connection.HTTPSConnection object at 0x000001F92BB8D010>: Failed to establish a new connection: [WinError 10013] An attempt was made to access a socket in a way forbidden by its access permissions')': /simple/pyaml/
WARNING: Retrying (Retry(total=1, connect=None, read=None, redirect=None, status=None)) after connection broken by 'NewConnectionError('<pip._vendor.urllib3.connection.HTTPSConnection object at 0x000001F92BB8D8D0>: Failed to establish a new connection: [WinError 10013] An attempt was made to access a socket in a way forbidden by its access permissions')': /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.
06:38:30 (8524): wrapper (7.9.26016): starting
06:38:30 (8524): 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.
16:27:50 (11428): wrapper (7.9.26016): starting
16:27:50 (11428): 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.
19:58:53 (25860): wrapper (7.9.26016): starting
19:58:53 (25860): 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.
07:20:22 (11320): wrapper (7.9.26016): starting
07:20:22 (11320): 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.
15:53:21 (24048): wrapper (7.9.26016): starting
15:53:21 (24048): 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
17:10:12 (24048): C:/Windows/system32/cmd.exe exited; CPU time 4607.890625
17:10:12 (24048): 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: 84908668 bytes.
Dumping objects ->
{1931} normal block at 0x000002DD74EE77D0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1920} normal block at 0x000002DD74EE7680, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1909} normal block at 0x000002DD74EE7A70, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1898} normal block at 0x000002DD74EE7A00, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1887} normal block at 0x000002DD74EE7760, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1856} normal block at 0x000002DD74ECC1B0, 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) : {1843} normal block at 0x000002DD74EE84E0, 8 bytes long.
Data: < 6u > 00 00 36 75 DD 02 00 00
{307} normal block at 0x000002DD74EE8C60, 8 bytes long.
Data: < t > 90 91 EE 74 DD 02 00 00
{298} normal block at 0x000002DD74ED7F00, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x000002DD74EE8490, 16 bytes long.
Data: < t > 98 90 EE 74 DD 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002DD74EE7F40, 16 bytes long.
Data: <p t > 70 90 EE 74 DD 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002DD74EE1950, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x000002DD74EE7FE0, 16 bytes long.
Data: <H t > 48 90 EE 74 DD 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002DD74EE87B0, 16 bytes long.
Data: < t > 20 90 EE 74 DD 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002DD74EE8620, 16 bytes long.
Data: < t > F8 8F EE 74 DD 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002DD74EE7EF0, 16 bytes long.
Data: < t > D0 8F EE 74 DD 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002DD74EE7990, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x000002DD74EE7E50, 16 bytes long.
Data: < t > C8 AC ED 74 DD 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002DD74EE23D0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x000002DD74EE8C10, 16 bytes long.
Data: < t > A0 AC ED 74 DD 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002DD74EE8440, 16 bytes long.
Data: <x t > 78 AC ED 74 DD 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002DD74EE80D0, 16 bytes long.
Data: <P t > 50 AC ED 74 DD 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002DD74EE8BC0, 16 bytes long.
Data: <( t > 28 AC ED 74 DD 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002DD74EE8260, 16 bytes long.
Data: < t > 00 AC ED 74 DD 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002DD74EE8710, 16 bytes long.
Data: < t > D8 AB ED 74 DD 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002DD74EE1FB0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x000002DD74EE8760, 16 bytes long.
Data: < t > B0 AB ED 74 DD 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002DD74EDABB0, 320 bytes long.
Data: <` t t > 60 87 EE 74 DD 02 00 00 B0 1F EE 74 DD 02 00 00
{277} normal block at 0x000002DD74EE8B70, 16 bytes long.
Data: < t > B0 8F EE 74 DD 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002DD74EE83A0, 16 bytes long.
Data: < t > 88 8F EE 74 DD 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002DD74EE15F0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x000002DD74EE8B20, 16 bytes long.
Data: <` t > 60 8F EE 74 DD 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002DD74EE2010, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x000002DD74EE86C0, 16 bytes long.
Data: < t > A8 8E EE 74 DD 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002DD74EE8AD0, 16 bytes long.
Data: < t > 80 8E EE 74 DD 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002DD74EE7E00, 16 bytes long.
Data: <X t > 58 8E EE 74 DD 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002DD74EE83F0, 16 bytes long.
Data: <0 t > 30 8E EE 74 DD 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002DD74EE8940, 16 bytes long.
Data: < t > 08 8E EE 74 DD 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002DD74EE82B0, 16 bytes long.
Data: < t > E0 8D EE 74 DD 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002DD74EE8080, 16 bytes long.
Data: < y t > 20 79 EE 74 DD 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002DD74EE7920, 40 bytes long.
Data: < t t > 80 80 EE 74 DD 02 00 00 B0 C1 EC 74 DD 02 00 00
{263} normal block at 0x000002DD74EE8990, 16 bytes long.
Data: < t > C0 8D EE 74 DD 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002DD74EE8A80, 16 bytes long.
Data: < t > 98 8D EE 74 DD 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002DD74EE1770, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x000002DD74EE8350, 16 bytes long.
Data: <p t > 70 8D EE 74 DD 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002DD74EE8D70, 992 bytes long.
Data: <P t p t > 50 83 EE 74 DD 02 00 00 70 17 EE 74 DD 02 00 00
{95} normal block at 0x000002DD74EE1CB0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000002DD74EDC360, 16 bytes long.
Data: < | t > A0 7C EE 74 DD 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000002DD74EE7CA0, 40 bytes long.
Data: <` t t > 60 C3 ED 74 DD 02 00 00 B0 1C EE 74 DD 02 00 00
{72} normal block at 0x000002DD74EDC090, 16 bytes long.
Data: < W > 80 EA 57 B2 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002DD74EDC950, 16 bytes long.
Data: <@ W > 40 E9 57 B2 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002DD74EDC310, 16 bytes long.
Data: < WT > F8 57 54 B2 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002DD74EDC900, 16 bytes long.
Data: < WT > D8 57 54 B2 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002DD74EDC270, 16 bytes long.
Data: <P T > 50 04 54 B2 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002DD74EDC810, 16 bytes long.
Data: <0 T > 30 04 54 B2 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002DD74EDCD60, 16 bytes long.
Data: < T > E0 02 54 B2 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002DD74EDBE10, 16 bytes long.
Data: < T > 10 04 54 B2 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002DD74EDC1D0, 16 bytes long.
Data: <p T > 70 04 54 B2 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002DD74EDC040, 16 bytes long.
Data: < R > 18 C0 52 B2 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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