Task 38627560
| Name | cdk8_A16_A31_r0_4-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND6132_3 |
| Workunit | 31577309 |
| Created | 24 Apr 2026, 12:19:43 UTC |
| Sent | 24 Apr 2026, 12:22:11 UTC |
| Report deadline | 29 Apr 2026, 12:22:11 UTC |
| Received | 24 Apr 2026, 19:24:25 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 629717 |
| Run time | 4 hours 0 min 12 sec |
| CPU time | 3 hours 50 min 34 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 28,392.26 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 981.83 MB |
| Peak swap size | 13.45 GB |
| Peak disk usage | 3.18 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
10:24:04 (198772): wrapper (7.9.26016): starting
10:24:04 (198772): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A31_0.pdb
QB_A16_A31_0.xml
QB_A16_A31.inpcrd
QB_A16_A31_input.yaml
QB_A16_A31.pdb
QB_A16_A31.prmtop
QB_A16_A31_sys.xml
run.bat
run.sh
10:24:06 (198772): Library/usr/bin/tar.exe exited; CPU time 0.046875
10:24:06 (198772): 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\25\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\25\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
14:23:17 (198772): C:/Windows/system32/cmd.exe exited; CPU time 13834.468750
14:23:17 (198772): 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: 367294979 bytes.
Dumping objects ->
{3835311} normal block at 0x0000019CE4C5CB10, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835300} normal block at 0x0000019CE4C5C560, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835289} normal block at 0x0000019CE4C5CCD0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835278} normal block at 0x0000019CE4C5C6B0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835267} normal block at 0x0000019CE4C5C800, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835236} normal block at 0x0000019CE4BFF330, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835225} normal block at 0x0000019CE4C60F40, 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) : {3835222} normal block at 0x0000019CE2EADCF0, 8 bytes long.
Data: < 4㜠> 00 00 34 E3 9C 01 00 00
{3834575} normal block at 0x0000019CE4C60B20, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833961} normal block at 0x0000019CE2EAE1A0, 8 bytes long.
Data: < hÍäœ > 80 68 CD E4 9C 01 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000019CE2EA1640, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000019CE2EA2300, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x0000019CE2EB7F00, 16 bytes long.
Data: <ȉë✠> C8 89 EB E2 9C 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000019CE2EB8590, 16 bytes long.
Data: < ‰ë✠> A0 89 EB E2 9C 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000019CE2EB0510, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x0000019CE2EB8270, 16 bytes long.
Data: <x‰ë✠> 78 89 EB E2 9C 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000019CE2EB84A0, 16 bytes long.
Data: <P‰ë✠> 50 89 EB E2 9C 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000019CE2EB84F0, 16 bytes long.
Data: <(‰ë✠> 28 89 EB E2 9C 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000019CE2EB7E60, 16 bytes long.
Data: < ‰ë✠> 00 89 EB E2 9C 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000019CE2EB4FD0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x0000019CE2EB81D0, 16 bytes long.
Data: <húé✠> 68 FA E9 E2 9C 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000019CE2EB01B0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x0000019CE2EB7C30, 16 bytes long.
Data: <@úé✠> 40 FA E9 E2 9C 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000019CE2EB7DC0, 16 bytes long.
Data: < úé✠> 18 FA E9 E2 9C 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000019CE2EB8540, 16 bytes long.
Data: <ðùé✠> F0 F9 E9 E2 9C 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000019CE2EB7EB0, 16 bytes long.
Data: <Èùé✠> C8 F9 E9 E2 9C 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000019CE2EB8450, 16 bytes long.
Data: < ùé✠> A0 F9 E9 E2 9C 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000019CE2EB7CD0, 16 bytes long.
Data: <xùé✠> 78 F9 E9 E2 9C 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000019CE2EB0570, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x0000019CE2EB7C80, 16 bytes long.
Data: <Pùé✠> 50 F9 E9 E2 9C 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000019CE2E9F950, 320 bytes long.
Data: < |ë✠p ë✠> 80 7C EB E2 9C 01 00 00 70 05 EB E2 9C 01 00 00
{276} normal block at 0x0000019CE2EB7F50, 16 bytes long.
Data: <à ë✠> E0 88 EB E2 9C 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000019CE2EB7780, 16 bytes long.
Data: <¸ ë✠> B8 88 EB E2 9C 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000019CE2EAFEB0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x0000019CE2EB8400, 16 bytes long.
Data: < ë✠> 90 88 EB E2 9C 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000019CE2EAF790, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x0000019CE2EB8630, 16 bytes long.
Data: <؇ë✠> D8 87 EB E2 9C 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000019CE2EB7820, 16 bytes long.
Data: <°‡ë✠> B0 87 EB E2 9C 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000019CE2EB83B0, 16 bytes long.
Data: < ‡ë✠> 88 87 EB E2 9C 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000019CE2EB7FA0, 16 bytes long.
Data: <`‡ë✠> 60 87 EB E2 9C 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000019CE2EB82C0, 16 bytes long.
Data: <8‡ë✠> 38 87 EB E2 9C 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000019CE2EB8360, 16 bytes long.
Data: < ‡ë✠> 10 87 EB E2 9C 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000019CE2EB7A50, 16 bytes long.
Data: < Uë✠> 10 55 EB E2 9C 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000019CE2EB5510, 40 bytes long.
Data: <Pzë✠0ó¿äœ > 50 7A EB E2 9C 01 00 00 30 F3 BF E4 9C 01 00 00
{262} normal block at 0x0000019CE2EB80E0, 16 bytes long.
Data: <ð†ë✠> F0 86 EB E2 9C 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000019CE2EB7B40, 16 bytes long.
Data: <Ȇë✠> C8 86 EB E2 9C 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000019CE2EAFBB0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x0000019CE2EB8180, 16 bytes long.
Data: < †ë✠> A0 86 EB E2 9C 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000019CE2EB86A0, 992 bytes long.
Data: < ë✠°ûê✠> 80 81 EB E2 9C 01 00 00 B0 FB EA E2 9C 01 00 00
{94} normal block at 0x0000019CE2EB05D0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x0000019CE2EAE0B0, 16 bytes long.
Data: < Të✠> A0 54 EB E2 9C 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x0000019CE2EB54A0, 40 bytes long.
Data: <°àê✠Рë✠> B0 E0 EA E2 9C 01 00 00 D0 05 EB E2 9C 01 00 00
{71} normal block at 0x0000019CE2EAD480, 16 bytes long.
Data: < êVóö > 80 EA 56 F3 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000019CE2EAD930, 16 bytes long.
Data: <@éVóö > 40 E9 56 F3 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000019CE2EADF70, 16 bytes long.
Data: <øWSóö > F8 57 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000019CE2EAD430, 16 bytes long.
Data: <ØWSóö > D8 57 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000019CE2EAE060, 16 bytes long.
Data: <P Sóö > 50 04 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000019CE2EAD660, 16 bytes long.
Data: <0 Sóö > 30 04 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000019CE2EAE150, 16 bytes long.
Data: <à Sóö > E0 02 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000019CE2EAD520, 16 bytes long.
Data: < Sóö > 10 04 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000019CE2EADB60, 16 bytes long.
Data: <p Sóö > 70 04 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000019CE2EADA20, 16 bytes long.
Data: < ÀQóö > 18 C0 51 F3 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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