Task 38637776
| Name | BACE_A16_A07_r0_4-QUICO_ATM_OpenFF23_NAGL_BACE-2-6-RND4618_1 |
| Workunit | 31585705 |
| Created | 29 Apr 2026, 20:40:37 UTC |
| Sent | 29 Apr 2026, 20:40:51 UTC |
| Report deadline | 4 May 2026, 20:40:51 UTC |
| Received | 1 May 2026, 0:03:28 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 521446 |
| Run time | 4 hours 47 min 16 sec |
| CPU time | 4 hours 27 min 32 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 14,577.52 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 529.94 MB |
| Peak swap size | 5.26 GB |
| Peak disk usage | 5.53 GB |
Stderr output
<core_client_version>7.16.20</core_client_version>
<![CDATA[
<stderr_txt>
16:42:47 (1472): wrapper (7.9.26016): starting
16:42:47 (1472): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A07_0.pdb
QB_A16_A07_0.xml
QB_A16_A07.inpcrd
QB_A16_A07_input.yaml
QB_A16_A07.pdb
QB_A16_A07.prmtop
QB_A16_A07_sys.xml
run.bat
run.sh
16:42:49 (1472): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:42:49 (1472): 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\12\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\12\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835170} normal block at 0x00000244DDBD6CA0, 8 bytes long.
Data: < [ D > 00 00 5B DF 44 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833950} normal block at 0x00000244DDCBE950, 1080 bytes long.
Data: <HK ( > 48 4B 00 00 CD CD CD CD 28 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x00000244DDBE1DB0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
20:26:31 (8540): wrapper (7.9.26016): starting
20:26:31 (8540): 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\12\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
21:31:27 (5132): wrapper (7.9.26016): starting
21:31:27 (5132): 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\12\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
05:36:04 (11376): wrapper (7.9.26016): starting
05:36:04 (11376): 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\12\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849853} normal block at 0x0000018FF248FA40, 8 bytes long.
Data: < B > 00 00 42 F2 8F 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848633} normal block at 0x0000018FF3EEEA10, 1080 bytes long.
Data: <x T > 78 04 00 00 CD CD CD CD 54 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000018FF2491A60, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
15:14:25 (21964): wrapper (7.9.26016): starting
15:14:25 (21964): 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\12\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
20:01:20 (21964): C:/Windows/system32/cmd.exe exited; CPU time 16052.515625
20:01:20 (21964): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 266440073 bytes.
Dumping objects ->
{3849941} normal block at 0x00000269B3220AE0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849930} normal block at 0x00000269B3221640, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849919} normal block at 0x00000269B3220A00, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3849908} normal block at 0x00000269B3220D10, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849897} normal block at 0x00000269B3220FB0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3849866} normal block at 0x00000269B335D680, 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) : {3849853} normal block at 0x00000269B16F7830, 8 bytes long.
Data: < #³i > 00 00 23 B3 69 02 00 00
{3848634} normal block at 0x00000269B16F7880, 8 bytes long.
Data: <À ?³i > C0 80 3F B3 69 02 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x00000269B1702ED0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000269B16EBA60, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{291} normal block at 0x00000269B17042D0, 16 bytes long.
Data: < Qp±i > 08 51 70 B1 69 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000269B1704460, 16 bytes long.
Data: <àPp±i > E0 50 70 B1 69 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000269B16FC420, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{288} normal block at 0x00000269B1704D70, 16 bytes long.
Data: <¸Pp±i > B8 50 70 B1 69 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000269B1704D20, 16 bytes long.
Data: < Pp±i > 90 50 70 B1 69 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000269B1704140, 16 bytes long.
Data: <hPp±i > 68 50 70 B1 69 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000269B1704CD0, 16 bytes long.
Data: <@Pp±i > 40 50 70 B1 69 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000269B16FE230, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x00000269B17048C0, 16 bytes long.
Data: <HÊn±i > 48 CA 6E B1 69 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000269B16FC900, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x00000269B17040F0, 16 bytes long.
Data: < Ên±i > 20 CA 6E B1 69 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000269B17049B0, 16 bytes long.
Data: <øÉn±i > F8 C9 6E B1 69 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000269B1704370, 16 bytes long.
Data: <ÐÉn±i > D0 C9 6E B1 69 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000269B1704280, 16 bytes long.
Data: <¨Én±i > A8 C9 6E B1 69 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000269B1703EC0, 16 bytes long.
Data: < Én±i > 80 C9 6E B1 69 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000269B1704640, 16 bytes long.
Data: <XÉn±i > 58 C9 6E B1 69 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000269B16FCCC0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{273} normal block at 0x00000269B17041E0, 16 bytes long.
Data: <0Én±i > 30 C9 6E B1 69 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000269B16EC930, 320 bytes long.
Data: <àAp±i ÀÌo±i > E0 41 70 B1 69 02 00 00 C0 CC 6F B1 69 02 00 00
{271} normal block at 0x00000269B1704C80, 16 bytes long.
Data: < Pp±i > 20 50 70 B1 69 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000269B1704320, 16 bytes long.
Data: <øOp±i > F8 4F 70 B1 69 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000269B16FCAE0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{268} normal block at 0x00000269B17040A0, 16 bytes long.
Data: <ÐOp±i > D0 4F 70 B1 69 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000269B16FC3C0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{266} normal block at 0x00000269B1704190, 16 bytes long.
Data: < Op±i > 18 4F 70 B1 69 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000269B1704050, 16 bytes long.
Data: <ðNp±i > F0 4E 70 B1 69 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000269B1704730, 16 bytes long.
Data: <ÈNp±i > C8 4E 70 B1 69 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000269B1703F10, 16 bytes long.
Data: < Np±i > A0 4E 70 B1 69 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000269B1704000, 16 bytes long.
Data: <xNp±i > 78 4E 70 B1 69 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000269B1703F60, 16 bytes long.
Data: <PNp±i > 50 4E 70 B1 69 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000269B1704870, 16 bytes long.
Data: <ðÜo±i > F0 DC 6F B1 69 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000269B16FDCF0, 40 bytes long.
Data: <pHp±i Ö5³i > 70 48 70 B1 69 02 00 00 80 D6 35 B3 69 02 00 00
{257} normal block at 0x00000269B1704B90, 16 bytes long.
Data: <0Np±i > 30 4E 70 B1 69 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000269B1704C30, 16 bytes long.
Data: < Np±i > 08 4E 70 B1 69 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000269B16FCA20, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{254} normal block at 0x00000269B1703FB0, 16 bytes long.
Data: <àMp±i > E0 4D 70 B1 69 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x00000269B1704DE0, 992 bytes long.
Data: <°?p±i Êo±i > B0 3F 70 B1 69 02 00 00 20 CA 6F B1 69 02 00 00
{89} normal block at 0x00000269B16FC9C0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x00000269B16F7AB0, 16 bytes long.
Data: < ßo±i > 20 DF 6F B1 69 02 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x00000269B16FDF20, 40 bytes long.
Data: <°zo±i ÀÉo±i > B0 7A 6F B1 69 02 00 00 C0 C9 6F B1 69 02 00 00
{66} normal block at 0x00000269B16F7790, 16 bytes long.
Data: < ên¢÷ > 80 EA 6E A2 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000269B16F7740, 16 bytes long.
Data: <@én¢÷ > 40 E9 6E A2 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000269B16F7510, 16 bytes long.
Data: <øWk¢÷ > F8 57 6B A2 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000269B16F7B50, 16 bytes long.
Data: <ØWk¢÷ > D8 57 6B A2 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000269B16F7DD0, 16 bytes long.
Data: <P k¢÷ > 50 04 6B A2 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000269B16F76F0, 16 bytes long.
Data: <0 k¢÷ > 30 04 6B A2 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000269B16F7E20, 16 bytes long.
Data: <à k¢÷ > E0 02 6B A2 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000269B16F7C90, 16 bytes long.
Data: < k¢÷ > 10 04 6B A2 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000269B16F8280, 16 bytes long.
Data: <p k¢÷ > 70 04 6B A2 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x00000269B16F7380, 16 bytes long.
Data: < Ài¢÷ > 18 C0 69 A2 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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