Task 38634950
| Name | BACE_A16_A11_r0_5-QUICO_ATM_OpenFF23_NAGL_BACE-0-6-RND9404_0 |
| Workunit | 31583426 |
| Created | 28 Apr 2026, 12:47:21 UTC |
| Sent | 28 Apr 2026, 12:52:06 UTC |
| Report deadline | 3 May 2026, 12:52:06 UTC |
| Received | 29 Apr 2026, 23:19:56 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 641718 |
| Run time | 7 hours 38 min 22 sec |
| CPU time | 7 hours 17 min 7 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 9,256.84 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 583.54 MB |
| Peak swap size | 2.19 GB |
| Peak disk usage | 2.98 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
09:42:37 (9616): wrapper (7.9.26016): starting
09:42:37 (9616): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A11_0.pdb
QB_A16_A11_0.xml
QB_A16_A11.inpcrd
QB_A16_A11_input.yaml
QB_A16_A11.pdb
QB_A16_A11.prmtop
QB_A16_A11_sys.xml
run.bat
run.sh
09:42:39 (9616): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:42:39 (9616): 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
17:19:10 (9616): C:/Windows/system32/cmd.exe exited; CPU time 26227.500000
17:19:10 (9616): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 300163351 bytes.
Dumping objects ->
{3835451} normal block at 0x000002369AB298F0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835440} normal block at 0x000002369AB2A290, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835429} normal block at 0x000002369AB29630, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835418} normal block at 0x000002369AB2A130, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835407} normal block at 0x000002369AB2A340, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835376} normal block at 0x000002369CA39A60, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835365} normal block at 0x000002369AB17090, 235 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) : {3835362} normal block at 0x000002369AB21BB0, 8 bytes long.
Data: < «š6 > 00 00 AB 9A 36 02 00 00
{3834647} normal block at 0x000002369AB13650, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833947} normal block at 0x000002369AB21D30, 8 bytes long.
Data: < 䤜6 > 90 E4 A4 9C 36 02 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000002369AB19D10, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002369AB03BB0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{289} normal block at 0x000002369AB2D670, 16 bytes long.
Data: <Ø›±š6 > D8 9B B1 9A 36 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002369AB2E630, 16 bytes long.
Data: <°›±š6 > B0 9B B1 9A 36 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002369AB12DC0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{286} normal block at 0x000002369AB2C740, 16 bytes long.
Data: < ›±š6 > 88 9B B1 9A 36 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002369AB2D5E0, 16 bytes long.
Data: <`›±š6 > 60 9B B1 9A 36 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002369AB2DC10, 16 bytes long.
Data: <8›±š6 > 38 9B B1 9A 36 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002369AB2E1B0, 16 bytes long.
Data: < ›±š6 > 10 9B B1 9A 36 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002369AB296E0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{281} normal block at 0x000002369AB2E3F0, 16 bytes long.
Data: < ˱š6 > 08 CB B1 9A 36 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002369AB130E0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{279} normal block at 0x000002369AB2D550, 16 bytes long.
Data: <àʱš6 > E0 CA B1 9A 36 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002369AB2CE00, 16 bytes long.
Data: <¸Ê±š6 > B8 CA B1 9A 36 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002369AB2D4C0, 16 bytes long.
Data: < ʱš6 > 90 CA B1 9A 36 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002369AB2CB30, 16 bytes long.
Data: <hʱš6 > 68 CA B1 9A 36 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002369AB2DF70, 16 bytes long.
Data: <@ʱš6 > 40 CA B1 9A 36 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002369AB2E120, 16 bytes long.
Data: < ʱš6 > 18 CA B1 9A 36 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002369AB12320, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{271} normal block at 0x000002369AB2DDC0, 16 bytes long.
Data: <ðɱš6 > F0 C9 B1 9A 36 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002369AB1C9F0, 320 bytes long.
Data: <Àݲš6 #±š6 > C0 DD B2 9A 36 02 00 00 20 23 B1 9A 36 02 00 00
{269} normal block at 0x000002369AB2E5A0, 16 bytes long.
Data: <𚱚6 > F0 9A B1 9A 36 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002369AB2D430, 16 bytes long.
Data: <Èš±š6 > C8 9A B1 9A 36 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002369AB12C80, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{266} normal block at 0x000002369AB2CAA0, 16 bytes long.
Data: < š±š6 > A0 9A B1 9A 36 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002369AB12BE0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{264} normal block at 0x000002369AB2D3A0, 16 bytes long.
Data: <è ±š6 > E8 99 B1 9A 36 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002369AB2D310, 16 bytes long.
Data: <À ±š6 > C0 99 B1 9A 36 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002369AB2DEE0, 16 bytes long.
Data: < ±š6 > 98 99 B1 9A 36 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002369AB2E510, 16 bytes long.
Data: <p ±š6 > 70 99 B1 9A 36 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002369AB2E480, 16 bytes long.
Data: <H ±š6 > 48 99 B1 9A 36 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002369AB2CA10, 16 bytes long.
Data: < ±š6 > 20 99 B1 9A 36 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002369AB2CFB0, 16 bytes long.
Data: < "±š6 > 80 22 B1 9A 36 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002369AB12280, 40 bytes long.
Data: <°Ï²š6 `š£œ6 > B0 CF B2 9A 36 02 00 00 60 9A A3 9C 36 02 00 00
{255} normal block at 0x000002369AB2D280, 16 bytes long.
Data: < ±š6 > 00 99 B1 9A 36 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000002369AB2DD30, 16 bytes long.
Data: <Ø ±š6 > D8 98 B1 9A 36 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000002369AB12AA0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{252} normal block at 0x000002369AB2C980, 16 bytes long.
Data: <° ±š6 > B0 98 B1 9A 36 02 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x000002369AB198B0, 992 bytes long.
Data: < ɲš6  *±š6 > 80 C9 B2 9A 36 02 00 00 A0 2A B1 9A 36 02 00 00
{87} normal block at 0x000002369AB121E0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{86} normal block at 0x000002369AB16730, 16 bytes long.
Data: <`$±š6 > 60 24 B1 9A 36 02 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x000002369AB12460, 40 bytes long.
Data: <0g±š6 à!±š6 > 30 67 B1 9A 36 02 00 00 E0 21 B1 9A 36 02 00 00
{64} normal block at 0x000002369AB16340, 16 bytes long.
Data: < ê ö > 80 EA 8D 8D F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002369AB164F0, 16 bytes long.
Data: <@é ö > 40 E9 8D 8D F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002369AB16100, 16 bytes long.
Data: <øWŠ ö > F8 57 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002369AB16070, 16 bytes long.
Data: <ØWŠ ö > D8 57 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002369AB162B0, 16 bytes long.
Data: <P Š ö > 50 04 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002369AB15F50, 16 bytes long.
Data: <0 Š ö > 30 04 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000002369AB15EC0, 16 bytes long.
Data: <à Š ö > E0 02 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000002369AB16610, 16 bytes long.
Data: < Š ö > 10 04 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000002369AB16460, 16 bytes long.
Data: <p Š ö > 70 04 8A 8D F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000002369AB16190, 16 bytes long.
Data: < À ö > 18 C0 88 8D F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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