Task 38608543
| Name | hif2a_A38_A40_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a-2-6-RND7266_2 |
| Workunit | 31561714 |
| Created | 14 Apr 2026, 16:50:34 UTC |
| Sent | 14 Apr 2026, 16:50:40 UTC |
| Report deadline | 19 Apr 2026, 16:50:40 UTC |
| Received | 15 Apr 2026, 8:25:04 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 628139 |
| Run time | 3 hours 20 min 7 sec |
| CPU time | 2 hours 57 min 47 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 12,066.56 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 462.34 MB |
| Peak swap size | 4.95 GB |
| Peak disk usage | 2.90 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:53:27 (14716): wrapper (7.9.26016): starting
07:53:27 (14716): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A38_A40_0.pdb
QB_A38_A40_0.xml
QB_A38_A40.inpcrd
QB_A38_A40_input.yaml
QB_A38_A40.pdb
QB_A38_A40.prmtop
QB_A38_A40_sys.xml
run.bat
run.sh
07:53:28 (14716): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:53:28 (14716): 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\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.
08:53:58 (15640): wrapper (7.9.26016): starting
08:53:58 (15640): 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
11:24:34 (15640): C:/Windows/system32/cmd.exe exited; CPU time 8056.765625
11:24:34 (15640): 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: 120766242 bytes.
Dumping objects ->
{1949} normal block at 0x000002219EAB5F60, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1938} normal block at 0x000002219EAB5DA0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1927} normal block at 0x000002219EAB5CC0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1916} normal block at 0x000002219EAB5B70, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1905} normal block at 0x000002219EAB5E10, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1874} normal block at 0x000002219EAB6420, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1863} normal block at 0x000002219EA9D440, 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) : {1860} normal block at 0x000002219EAB7300, 8 bytes long.
Data: < ! > 00 00 A4 9E 21 02 00 00
{1060} normal block at 0x000002219EAA1560, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{305} normal block at 0x000002219EAB6DB0, 8 bytes long.
Data: < y ! > 20 79 AB 9E 21 02 00 00
{296} normal block at 0x000002219EAA3420, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000002219EAB6D10, 16 bytes long.
Data: <(x ! > 28 78 AB 9E 21 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002219EAB6680, 16 bytes long.
Data: < x ! > 00 78 AB 9E 21 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002219EAB1CE0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000002219EAB7260, 16 bytes long.
Data: < w ! > D8 77 AB 9E 21 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002219EAB6CC0, 16 bytes long.
Data: < w ! > B0 77 AB 9E 21 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002219EAB6900, 16 bytes long.
Data: < w ! > 88 77 AB 9E 21 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002219EAB6E50, 16 bytes long.
Data: <`w ! > 60 77 AB 9E 21 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002219EAB5B00, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000002219EAB7120, 16 bytes long.
Data: < ! > B8 02 AA 9E 21 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002219EAB1B60, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000002219EAB6B80, 16 bytes long.
Data: < ! > 90 02 AA 9E 21 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002219EAB7080, 16 bytes long.
Data: <h ! > 68 02 AA 9E 21 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002219EAB69F0, 16 bytes long.
Data: <@ ! > 40 02 AA 9E 21 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002219EAB7210, 16 bytes long.
Data: < ! > 18 02 AA 9E 21 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002219EAB6C20, 16 bytes long.
Data: < ! > F0 01 AA 9E 21 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002219EAB6860, 16 bytes long.
Data: < ! > C8 01 AA 9E 21 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002219EAB2940, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000002219EAB7350, 16 bytes long.
Data: < ! > A0 01 AA 9E 21 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002219EAA01A0, 320 bytes long.
Data: <Ps ! @) ! > 50 73 AB 9E 21 02 00 00 40 29 AB 9E 21 02 00 00
{275} normal block at 0x000002219EAB67C0, 16 bytes long.
Data: <@w ! > 40 77 AB 9E 21 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002219EAB6C70, 16 bytes long.
Data: < w ! > 18 77 AB 9E 21 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002219EAB1DA0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000002219EAB6BD0, 16 bytes long.
Data: < v ! > F0 76 AB 9E 21 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002219EAB21C0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000002219EAB7030, 16 bytes long.
Data: <8v ! > 38 76 AB 9E 21 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002219EAB6630, 16 bytes long.
Data: < v ! > 10 76 AB 9E 21 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002219EAB68B0, 16 bytes long.
Data: < u ! > E8 75 AB 9E 21 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002219EAB6B30, 16 bytes long.
Data: < u ! > C0 75 AB 9E 21 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002219EAB6FE0, 16 bytes long.
Data: < u ! > 98 75 AB 9E 21 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002219EAB6590, 16 bytes long.
Data: <pu ! > 70 75 AB 9E 21 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002219EAB6810, 16 bytes long.
Data: < _ ! > D0 5F AB 9E 21 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002219EAB5FD0, 40 bytes long.
Data: < h ! d ! > 10 68 AB 9E 21 02 00 00 20 64 AB 9E 21 02 00 00
{261} normal block at 0x000002219EAB6AE0, 16 bytes long.
Data: <Pu ! > 50 75 AB 9E 21 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002219EAB6540, 16 bytes long.
Data: <(u ! > 28 75 AB 9E 21 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002219EAB2340, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000002219EAB6A40, 16 bytes long.
Data: < u ! > 00 75 AB 9E 21 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002219EAB7500, 992 bytes long.
Data: <@j ! @# ! > 40 6A AB 9E 21 02 00 00 40 23 AB 9E 21 02 00 00
{93} normal block at 0x000002219EAB1FE0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000002219EAAEA20, 16 bytes long.
Data: < ! > D0 D3 A9 9E 21 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000002219EA9D3D0, 40 bytes long.
Data: < ! ! > 20 EA AA 9E 21 02 00 00 E0 1F AB 9E 21 02 00 00
{70} normal block at 0x000002219EAAEC50, 16 bytes long.
Data: < > 80 EA 9D D7 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002219EAAE2F0, 16 bytes long.
Data: <@ > 40 E9 9D D7 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002219EAAE660, 16 bytes long.
Data: < W > F8 57 9A D7 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002219EAAE250, 16 bytes long.
Data: < W > D8 57 9A D7 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002219EAAE160, 16 bytes long.
Data: <P > 50 04 9A D7 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002219EAAE980, 16 bytes long.
Data: <0 > 30 04 9A D7 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002219EAAEDE0, 16 bytes long.
Data: < > E0 02 9A D7 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002219EAAE7A0, 16 bytes long.
Data: < > 10 04 9A D7 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002219EAAE610, 16 bytes long.
Data: <p > 70 04 9A D7 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002219EAAED90, 16 bytes long.
Data: < > 18 C0 98 D7 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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