Task 38628430
| Name | cdk8_A25_A18_r0_3-QUICO_ATM_OpenFF23_NAGL_cdk8-2-6-RND0369_0 |
| Workunit | 31578067 |
| Created | 24 Apr 2026, 18:43:23 UTC |
| Sent | 24 Apr 2026, 18:43:36 UTC |
| Report deadline | 29 Apr 2026, 18:43:36 UTC |
| Received | 25 Apr 2026, 17:59:14 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 580989 |
| Run time | 6 hours 40 min 58 sec |
| CPU time | 6 hours 40 min 58 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 31,243.21 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 998.14 MB |
| Peak swap size | 13.36 GB |
| Peak disk usage | 3.95 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
13:29:16 (26856): wrapper (7.9.26016): starting
13:29:16 (26856): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A18_0.pdb
QB_A25_A18_0.xml
QB_A25_A18.inpcrd
QB_A25_A18_input.yaml
QB_A25_A18.pdb
QB_A25_A18.prmtop
QB_A25_A18_sys.xml
run.bat
run.sh
13:29:18 (26856): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:29:18 (26856): 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\2\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\2\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.
tar: run.log: file changed as we read it
19:58:48 (26856): C:/Windows/system32/cmd.exe exited; CPU time 24058.921875
19:58:48 (26856): 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: 368555839 bytes.
Dumping objects ->
{3835250} normal block at 0x000001ECD44B6450, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835239} normal block at 0x000001ECD44B6990, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835228} normal block at 0x000001ECD44B6A70, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835217} normal block at 0x000001ECD44B6060, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835206} normal block at 0x000001ECD44B5F80, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835175} normal block at 0x000001ECD60C5C20, 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) : {3835162} normal block at 0x000001ECD4486BA0, 8 bytes long.
Data: < FÔì > 00 00 46 D4 EC 01 00 00
{3833957} normal block at 0x000001ECD4486D30, 8 bytes long.
Data: <À+ Öì > C0 2B 12 D6 EC 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001ECD44915B0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001ECD4487C90, 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 0x000001ECD4492730, 16 bytes long.
Data: <Ø<IÔì > D8 3C 49 D4 EC 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001ECD44926E0, 16 bytes long.
Data: <°<IÔì > B0 3C 49 D4 EC 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001ECD448D920, 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 0x000001ECD4492C30, 16 bytes long.
Data: < <IÔì > 88 3C 49 D4 EC 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001ECD4492A50, 16 bytes long.
Data: <`<IÔì > 60 3C 49 D4 EC 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001ECD4492B90, 16 bytes long.
Data: <8<IÔì > 38 3C 49 D4 EC 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001ECD4493540, 16 bytes long.
Data: < <IÔì > 10 3C 49 D4 EC 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001ECD448BBE0, 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 0x000001ECD4493180, 16 bytes long.
Data: < ¾GÔì > 18 BE 47 D4 EC 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001ECD448D860, 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 0x000001ECD4492A00, 16 bytes long.
Data: <ð½GÔì > F0 BD 47 D4 EC 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001ECD44929B0, 16 bytes long.
Data: <ȽGÔì > C8 BD 47 D4 EC 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001ECD4493400, 16 bytes long.
Data: < ½GÔì > A0 BD 47 D4 EC 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001ECD4492820, 16 bytes long.
Data: <x½GÔì > 78 BD 47 D4 EC 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001ECD4492C80, 16 bytes long.
Data: <P½GÔì > 50 BD 47 D4 EC 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001ECD4492F50, 16 bytes long.
Data: <(½GÔì > 28 BD 47 D4 EC 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001ECD448D380, 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 0x000001ECD4492640, 16 bytes long.
Data: < ½GÔì > 00 BD 47 D4 EC 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001ECD447BD00, 320 bytes long.
Data: <@&IÔì ÓHÔì > 40 26 49 D4 EC 01 00 00 80 D3 48 D4 EC 01 00 00
{274} normal block at 0x000001ECD4492AA0, 16 bytes long.
Data: <ð;IÔì > F0 3B 49 D4 EC 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001ECD4493360, 16 bytes long.
Data: <È;IÔì > C8 3B 49 D4 EC 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001ECD448D260, 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 0x000001ECD4492690, 16 bytes long.
Data: < ;IÔì > A0 3B 49 D4 EC 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001ECD448DBC0, 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 0x000001ECD44934F0, 16 bytes long.
Data: <è:IÔì > E8 3A 49 D4 EC 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001ECD4493090, 16 bytes long.
Data: <À:IÔì > C0 3A 49 D4 EC 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001ECD4493040, 16 bytes long.
Data: < :IÔì > 98 3A 49 D4 EC 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001ECD44927D0, 16 bytes long.
Data: <p:IÔì > 70 3A 49 D4 EC 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001ECD4492780, 16 bytes long.
Data: <H:IÔì > 48 3A 49 D4 EC 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001ECD4492870, 16 bytes long.
Data: < :IÔì > 20 3A 49 D4 EC 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001ECD4492F00, 16 bytes long.
Data: <°¹HÔì > B0 B9 48 D4 EC 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001ECD448B9B0, 40 bytes long.
Data: < /IÔì \ Öì > 00 2F 49 D4 EC 01 00 00 20 5C 0C D6 EC 01 00 00
{260} normal block at 0x000001ECD4492910, 16 bytes long.
Data: < :IÔì > 00 3A 49 D4 EC 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001ECD4493220, 16 bytes long.
Data: <Ø9IÔì > D8 39 49 D4 EC 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001ECD448DDA0, 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 0x000001ECD4492B40, 16 bytes long.
Data: <°9IÔì > B0 39 49 D4 EC 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001ECD44939B0, 992 bytes long.
Data: <@+IÔì  ÝHÔì > 40 2B 49 D4 EC 01 00 00 A0 DD 48 D4 EC 01 00 00
{92} normal block at 0x000001ECD448D980, 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 0x000001ECD4487000, 16 bytes long.
Data: <`¸HÔì > 60 B8 48 D4 EC 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001ECD448B860, 40 bytes long.
Data: < pHÔì ÙHÔì > 00 70 48 D4 EC 01 00 00 80 D9 48 D4 EC 01 00 00
{69} normal block at 0x000001ECD4486B50, 16 bytes long.
Data: < ê »ö > 80 EA 0A BB F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001ECD44872D0, 16 bytes long.
Data: <@é »ö > 40 E9 0A BB F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001ECD4486A60, 16 bytes long.
Data: <øW »ö > F8 57 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001ECD4486AB0, 16 bytes long.
Data: <ØW »ö > D8 57 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001ECD4486E70, 16 bytes long.
Data: <P »ö > 50 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001ECD4487730, 16 bytes long.
Data: <0 »ö > 30 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001ECD4486CE0, 16 bytes long.
Data: <à »ö > E0 02 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001ECD4486E20, 16 bytes long.
Data: < »ö > 10 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001ECD4487320, 16 bytes long.
Data: <p »ö > 70 04 07 BB F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001ECD4487280, 16 bytes long.
Data: < À »ö > 18 C0 05 BB F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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