Task 38606813
| Name | hif2a_A30_A21_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a-0-6-RND5496_0 |
| Workunit | 31560568 |
| Created | 14 Apr 2026, 8:16:40 UTC |
| Sent | 14 Apr 2026, 8:21:16 UTC |
| Report deadline | 19 Apr 2026, 8:21:16 UTC |
| Received | 14 Apr 2026, 12:15:01 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 582876 |
| Run time | 2 hours 39 min 17 sec |
| CPU time | 2 hours 39 min 16 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 33,169.48 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 462.99 MB |
| Peak swap size | 8.08 GB |
| Peak disk usage | 2.88 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:23:44 (12920): wrapper (7.9.26016): starting
10:23:44 (12920): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A21_0.pdb
QB_A30_A21_0.xml
QB_A30_A21.inpcrd
QB_A30_A21_input.yaml
QB_A30_A21.pdb
QB_A30_A21.prmtop
QB_A30_A21_sys.xml
run.bat
run.sh
10:23:46 (12920): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:23:46 (12920): 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 'D:\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 'D:\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.
13:11:57 (22140): wrapper (7.9.26016): starting
13:11:57 (22140): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\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
14:13:34 (22140): C:/Windows/system32/cmd.exe exited; CPU time 3727.890625
14:13:34 (22140): 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: 59010062 bytes.
Dumping objects ->
{1573} normal block at 0x0000021755DC59B0, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1562} normal block at 0x0000021755DC5320, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1551} normal block at 0x0000021755DC5550, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{1540} normal block at 0x0000021755DC5A20, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1529} normal block at 0x0000021755DC5940, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{1498} normal block at 0x0000021755DB0EC0, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1487} normal block at 0x0000021755DABC60, 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) : {1484} normal block at 0x0000021755DC6940, 8 bytes long.
Data: < U > 00 00 D2 55 17 02 00 00
{884} normal block at 0x0000021755DAFB60, 102 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 0x0000021755DC5F90, 8 bytes long.
Data: < o U > 10 6F DC 55 17 02 00 00
{294} normal block at 0x0000021755DB1410, 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 0x0000021755DC6530, 16 bytes long.
Data: < n U > 18 6E DC 55 17 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000021755DC5C20, 16 bytes long.
Data: < m U > F0 6D DC 55 17 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000021755DBF9C0, 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 0x0000021755DC5B30, 16 bytes long.
Data: < m U > C8 6D DC 55 17 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000021755DC63A0, 16 bytes long.
Data: < m U > A0 6D DC 55 17 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000021755DC61C0, 16 bytes long.
Data: <xm U > 78 6D DC 55 17 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000021755DC5B80, 16 bytes long.
Data: <Pm U > 50 6D DC 55 17 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000021755DC58D0, 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 0x0000021755DC6A80, 16 bytes long.
Data: <X U > 58 0E DB 55 17 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000021755DBF960, 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 0x0000021755DC6A30, 16 bytes long.
Data: <0 U > 30 0E DB 55 17 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000021755DC5E00, 16 bytes long.
Data: < U > 08 0E DB 55 17 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000021755DC6800, 16 bytes long.
Data: < U > E0 0D DB 55 17 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000021755DC69E0, 16 bytes long.
Data: < U > B8 0D DB 55 17 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000021755DC68F0, 16 bytes long.
Data: < U > 90 0D DB 55 17 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000021755DC65D0, 16 bytes long.
Data: <h U > 68 0D DB 55 17 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000021755DC0860, 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 0x0000021755DC6170, 16 bytes long.
Data: <@ U > 40 0D DB 55 17 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000021755DB0D40, 320 bytes long.
Data: <pa U ` U > 70 61 DC 55 17 02 00 00 60 08 DC 55 17 02 00 00
{273} normal block at 0x0000021755DC68A0, 16 bytes long.
Data: <0m U > 30 6D DC 55 17 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000021755DC6760, 16 bytes long.
Data: < m U > 08 6D DC 55 17 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000021755DC05C0, 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 0x0000021755DC5DB0, 16 bytes long.
Data: < l U > E0 6C DC 55 17 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000021755DC04A0, 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 0x0000021755DC6030, 16 bytes long.
Data: <(l U > 28 6C DC 55 17 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000021755DC5BD0, 16 bytes long.
Data: < l U > 00 6C DC 55 17 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000021755DC5EA0, 16 bytes long.
Data: < k U > D8 6B DC 55 17 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000021755DC5FE0, 16 bytes long.
Data: < k U > B0 6B DC 55 17 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000021755DC6300, 16 bytes long.
Data: < k U > 88 6B DC 55 17 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000021755DC6990, 16 bytes long.
Data: <`k U > 60 6B DC 55 17 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000021755DC60D0, 16 bytes long.
Data: <0V U > 30 56 DC 55 17 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000021755DC5630, 40 bytes long.
Data: < ` U U > D0 60 DC 55 17 02 00 00 C0 0E DB 55 17 02 00 00
{259} normal block at 0x0000021755DC6490, 16 bytes long.
Data: <@k U > 40 6B DC 55 17 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000021755DC6260, 16 bytes long.
Data: < k U > 18 6B DC 55 17 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000021755DC02C0, 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 0x0000021755DC6120, 16 bytes long.
Data: < j U > F0 6A DC 55 17 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000021755DC6AF0, 992 bytes long.
Data: < a U U > 20 61 DC 55 17 02 00 00 C0 02 DC 55 17 02 00 00
{91} normal block at 0x0000021755DBFD80, 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 0x0000021755DBDEE0, 16 bytes long.
Data: < V U > A0 56 DC 55 17 02 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x0000021755DC56A0, 40 bytes long.
Data: < U U > E0 DE DB 55 17 02 00 00 80 FD DB 55 17 02 00 00
{68} normal block at 0x0000021755DBDA80, 16 bytes long.
Data: < > 80 EA 99 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000021755DBDD00, 16 bytes long.
Data: <@ > 40 E9 99 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000021755DBDCB0, 16 bytes long.
Data: < W > F8 57 96 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000021755DBD850, 16 bytes long.
Data: < W > D8 57 96 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000021755DBDDF0, 16 bytes long.
Data: <P > 50 04 96 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000021755DBE3E0, 16 bytes long.
Data: <0 > 30 04 96 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000021755DBE200, 16 bytes long.
Data: < > E0 02 96 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000021755DBE0C0, 16 bytes long.
Data: < > 10 04 96 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000021755DBD800, 16 bytes long.
Data: <p > 70 04 96 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000021755DBD7B0, 16 bytes long.
Data: < > 18 C0 94 1A F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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