Task 38616104
| Name | p38_A27_A31_r0_2-QUICO_ATM_OpenFF_p38-5-6-RND5503_0 |
| Workunit | 31568143 |
| Created | 17 Apr 2026, 18:27:40 UTC |
| Sent | 17 Apr 2026, 18:29:17 UTC |
| Report deadline | 22 Apr 2026, 18:29:17 UTC |
| Received | 20 Apr 2026, 8:43:54 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 559888 |
| Run time | 3 hours 37 min 23 sec |
| CPU time | 3 hours 32 min 45 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 112,287.89 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 689.34 MB |
| Peak swap size | 13.18 GB |
| Peak disk usage | 3.07 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:32:01 (12192): wrapper (7.9.26016): starting
17:32:01 (12192): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A31_0.pdb
QB_A27_A31_0.xml
QB_A27_A31.inpcrd
QB_A27_A31_input.yaml
QB_A27_A31.pdb
QB_A27_A31.prmtop
QB_A27_A31_sys.xml
run.bat
run.sh
17:32:03 (12192): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:32:03 (12192): 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:\Boinc\data\slots\6\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:\Boinc\data\slots\6\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.
08:51:34 (27616): wrapper (7.9.26016): starting
08:51:34 (27616): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\Boinc\data\slots\6\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
09:43:24 (27616): C:/Windows/system32/cmd.exe exited; CPU time 2957.734375
09:43:24 (27616): called boinc_finish(0)
0 bytes in 0 Free Blocks.
346 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: 66447810 bytes.
Dumping objects ->
{1622} normal block at 0x000002A652754C30, 48 bytes long.
Data: <PATH=D:\Boinc\da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 64 61
{1611} normal block at 0x000002A652750C10, 32 bytes long.
Data: <HOME=D:\Boinc\da> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 5C 64 61
{1600} normal block at 0x000002A6527516F0, 32 bytes long.
Data: <TMP=D:\Boinc\dat> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 64 61 74
{1589} normal block at 0x000002A652750F10, 32 bytes long.
Data: <TEMP=D:\Boinc\da> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 64 61
{1578} normal block at 0x000002A652751630, 32 bytes long.
Data: <TMPDIR=D:\Boinc\> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 5C
{1547} normal block at 0x000002A652754ED0, 48 bytes long.
Data: <PATH=D:\Boinc\da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 64 61
{1536} normal block at 0x000002A652740290, 85 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) : {1533} normal block at 0x000002A6527553E0, 8 bytes long.
Data: < R > 00 00 C7 52 A6 02 00 00
{910} normal block at 0x000002A652740590, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{304} normal block at 0x000002A652755480, 8 bytes long.
Data: < guR > C0 67 75 52 A6 02 00 00
{295} normal block at 0x000002A652741D00, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x000002A652755930, 16 bytes long.
Data: < fuR > C8 66 75 52 A6 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002A652755430, 16 bytes long.
Data: < fuR > A0 66 75 52 A6 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002A652750BB0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x000002A652756100, 16 bytes long.
Data: <xfuR > 78 66 75 52 A6 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002A652755B10, 16 bytes long.
Data: <PfuR > 50 66 75 52 A6 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002A652755D90, 16 bytes long.
Data: <(fuR > 28 66 75 52 A6 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002A652755E80, 16 bytes long.
Data: < fuR > 00 66 75 52 A6 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002A652754DF0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x000002A652756060, 16 bytes long.
Data: <x sR > 78 ED 73 52 A6 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002A652750EB0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x000002A652755CF0, 16 bytes long.
Data: <P sR > 50 ED 73 52 A6 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002A652755520, 16 bytes long.
Data: <( sR > 28 ED 73 52 A6 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002A652755890, 16 bytes long.
Data: < sR > 00 ED 73 52 A6 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002A6527560B0, 16 bytes long.
Data: < sR > D8 EC 73 52 A6 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002A652756330, 16 bytes long.
Data: < sR > B0 EC 73 52 A6 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002A6527557F0, 16 bytes long.
Data: < sR > 88 EC 73 52 A6 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002A652751450, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x000002A6527557A0, 16 bytes long.
Data: <` sR > 60 EC 73 52 A6 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002A65273EC60, 320 bytes long.
Data: < WuR P uR > A0 57 75 52 A6 02 00 00 50 14 75 52 A6 02 00 00
{274} normal block at 0x000002A652755AC0, 16 bytes long.
Data: < euR > E0 65 75 52 A6 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002A652755E30, 16 bytes long.
Data: < euR > B8 65 75 52 A6 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002A6527512D0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x000002A652755750, 16 bytes long.
Data: < euR > 90 65 75 52 A6 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002A6527514B0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x000002A6527554D0, 16 bytes long.
Data: < duR > D8 64 75 52 A6 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002A6527556B0, 16 bytes long.
Data: < duR > B0 64 75 52 A6 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002A652755A70, 16 bytes long.
Data: < duR > 88 64 75 52 A6 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002A652755840, 16 bytes long.
Data: <`duR > 60 64 75 52 A6 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002A652755D40, 16 bytes long.
Data: <8duR > 38 64 75 52 A6 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002A652755A20, 16 bytes long.
Data: < duR > 10 64 75 52 A6 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002A652755660, 16 bytes long.
Data: < HuR > B0 48 75 52 A6 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002A6527548B0, 40 bytes long.
Data: <`VuR NuR > 60 56 75 52 A6 02 00 00 D0 4E 75 52 A6 02 00 00
{260} normal block at 0x000002A652755CA0, 16 bytes long.
Data: < cuR > F0 63 75 52 A6 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002A6527562E0, 16 bytes long.
Data: < cuR > C8 63 75 52 A6 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002A652751150, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x000002A652755700, 16 bytes long.
Data: < cuR > A0 63 75 52 A6 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002A6527563A0, 992 bytes long.
Data: < WuR P uR > 00 57 75 52 A6 02 00 00 50 11 75 52 A6 02 00 00
{92} normal block at 0x000002A652751270, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000002A65274DBC0, 16 bytes long.
Data: < sR > 20 C1 73 52 A6 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000002A65273C120, 40 bytes long.
Data: < tR p uR > C0 DB 74 52 A6 02 00 00 70 12 75 52 A6 02 00 00
{69} normal block at 0x000002A65274D6C0, 16 bytes long.
Data: < > 80 EA 1A 8D F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002A65274D8A0, 16 bytes long.
Data: <@ > 40 E9 1A 8D F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002A65274D760, 16 bytes long.
Data: < W > F8 57 17 8D F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002A65274D0D0, 16 bytes long.
Data: < W > D8 57 17 8D F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002A65274DB20, 16 bytes long.
Data: <P > 50 04 17 8D F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002A65274D300, 16 bytes long.
Data: <0 > 30 04 17 8D F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002A65274DA80, 16 bytes long.
Data: < > E0 02 17 8D F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002A65274D800, 16 bytes long.
Data: < > 10 04 17 8D F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002A65274DF30, 16 bytes long.
Data: <p > 70 04 17 8D F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002A65274D530, 16 bytes long.
Data: < > 18 C0 15 8D F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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