Task 38606946
| Name | hif2a_A39_A30_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a-0-6-RND1721_0 |
| Workunit | 31560682 |
| Created | 14 Apr 2026, 8:21:06 UTC |
| Sent | 14 Apr 2026, 8:32:09 UTC |
| Report deadline | 19 Apr 2026, 8:32:09 UTC |
| Received | 14 Apr 2026, 14:41:04 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 648017 |
| Run time | 6 hours 0 min 18 sec |
| CPU time | 5 hours 52 min 27 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 82,586.25 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 487.43 MB |
| Peak swap size | 9.75 GB |
| Peak disk usage | 2.88 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
10:34:43 (22844): wrapper (7.9.26016): starting
10:34:43 (22844): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A30_0.pdb
QB_A39_A30_0.xml
QB_A39_A30.inpcrd
QB_A39_A30_input.yaml
QB_A39_A30.pdb
QB_A39_A30.prmtop
QB_A39_A30_sys.xml
run.bat
run.sh
10:34:44 (22844): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:34:44 (22844): 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\3\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\3\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.
10:41:24 (24748): wrapper (7.9.26016): starting
10:41:24 (24748): 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\3\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
16:40:31 (24748): C:/Windows/system32/cmd.exe exited; CPU time 21147.609375
16:40:31 (24748): called boinc_finish(0)
0 bytes in 0 Free Blocks.
534 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: 365286390 bytes.
Dumping objects ->
{1864} normal block at 0x00000295C03B6E40, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1853} normal block at 0x00000295C03B6DD0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1842} normal block at 0x00000295C03B6CF0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1831} normal block at 0x00000295C03B6C80, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1820} normal block at 0x00000295C03B6D60, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1789} normal block at 0x00000295C03A3A30, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1778} normal block at 0x00000295C039E5C0, 139 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) : {1775} normal block at 0x00000295C03B95A0, 8 bytes long.
Data: < > 00 00 84 C0 95 02 00 00
{1032} normal block at 0x00000295C03A7500, 139 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{303} normal block at 0x00000295C03B86F0, 8 bytes long.
Data: < ; > 80 9A 3B C0 95 02 00 00
{294} normal block at 0x00000295C03A1EF0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x00000295C03B9460, 16 bytes long.
Data: < ; > 88 99 3B C0 95 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000295C03B9410, 16 bytes long.
Data: <` ; > 60 99 3B C0 95 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000295C03B43D0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x00000295C03B93C0, 16 bytes long.
Data: <8 ; > 38 99 3B C0 95 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000295C03B9370, 16 bytes long.
Data: < ; > 10 99 3B C0 95 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000295C03B8E20, 16 bytes long.
Data: < ; > E8 98 3B C0 95 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000295C03B9320, 16 bytes long.
Data: < ; > C0 98 3B C0 95 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000295C03B6AC0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x00000295C03B95F0, 16 bytes long.
Data: <X 9 > 58 E5 39 C0 95 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000295C03B4790, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x00000295C03B8A60, 16 bytes long.
Data: <0 9 > 30 E5 39 C0 95 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000295C03B92D0, 16 bytes long.
Data: < 9 > 08 E5 39 C0 95 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000295C03B86A0, 16 bytes long.
Data: < 9 > E0 E4 39 C0 95 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000295C03B90F0, 16 bytes long.
Data: < 9 > B8 E4 39 C0 95 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000295C03B9550, 16 bytes long.
Data: < 9 > 90 E4 39 C0 95 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000295C03B8C90, 16 bytes long.
Data: <h 9 > 68 E4 39 C0 95 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000295C03B44F0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x00000295C03B8F10, 16 bytes long.
Data: <@ 9 > 40 E4 39 C0 95 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000295C039E440, 320 bytes long.
Data: < ; D; > 10 8F 3B C0 95 02 00 00 F0 44 3B C0 95 02 00 00
{273} normal block at 0x00000295C03B8C40, 16 bytes long.
Data: < ; > A0 98 3B C0 95 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000295C03B9230, 16 bytes long.
Data: <x ; > 78 98 3B C0 95 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000295C03B4730, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x00000295C03B8B00, 16 bytes long.
Data: <P ; > 50 98 3B C0 95 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000295C03B41F0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x00000295C03B9050, 16 bytes long.
Data: < ; > 98 97 3B C0 95 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000295C03B8EC0, 16 bytes long.
Data: <p ; > 70 97 3B C0 95 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000295C03B8BF0, 16 bytes long.
Data: <H ; > 48 97 3B C0 95 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000295C03B8DD0, 16 bytes long.
Data: < ; > 20 97 3B C0 95 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000295C03B87E0, 16 bytes long.
Data: < ; > F8 96 3B C0 95 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000295C03B8CE0, 16 bytes long.
Data: < ; > D0 96 3B C0 95 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000295C03B8B50, 16 bytes long.
Data: <Pj; > 50 6A 3B C0 95 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000295C03B6A50, 40 bytes long.
Data: <P ; 0:: > 50 8B 3B C0 95 02 00 00 30 3A 3A C0 95 02 00 00
{259} normal block at 0x00000295C03B9190, 16 bytes long.
Data: < ; > B0 96 3B C0 95 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000295C03B9500, 16 bytes long.
Data: < ; > 88 96 3B C0 95 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000295C03B4250, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x00000295C03B8D80, 16 bytes long.
Data: <` ; > 60 96 3B C0 95 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000295C03B9660, 992 bytes long.
Data: < ; PB; > 80 8D 3B C0 95 02 00 00 50 42 3B C0 95 02 00 00
{91} normal block at 0x00000295C03B4490, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x00000295C03ADC50, 16 bytes long.
Data: < k; > A0 6B 3B C0 95 02 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x00000295C03B6BA0, 40 bytes long.
Data: <P : D; > 50 DC 3A C0 95 02 00 00 90 44 3B C0 95 02 00 00
{68} normal block at 0x00000295C03ADCF0, 16 bytes long.
Data: < > 80 EA DE 83 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000295C03ADD90, 16 bytes long.
Data: <@ > 40 E9 DE 83 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000295C03ADF70, 16 bytes long.
Data: < W > F8 57 DB 83 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000295C03AD890, 16 bytes long.
Data: < W > D8 57 DB 83 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000295C03AD840, 16 bytes long.
Data: <P > 50 04 DB 83 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000295C03AD2F0, 16 bytes long.
Data: <0 > 30 04 DB 83 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000295C03ADA70, 16 bytes long.
Data: < > E0 02 DB 83 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000295C03ADA20, 16 bytes long.
Data: < > 10 04 DB 83 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000295C03AE010, 16 bytes long.
Data: <p > 70 04 DB 83 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000295C03AE1F0, 16 bytes long.
Data: < > 18 C0 D9 83 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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