Task 38626009
| Name | p38_2_A27_A31_r0_1-QUICO_ATM_GAFF2_NAGL_p38_2-3-6-RND0101_0 |
| Workunit | 31576128 |
| Created | 24 Apr 2026, 7:10:57 UTC |
| Sent | 24 Apr 2026, 7:11:01 UTC |
| Report deadline | 29 Apr 2026, 7:11:01 UTC |
| Received | 24 Apr 2026, 13:19:46 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 650089 |
| Run time | 6 hours 8 min 45 sec |
| CPU time | 6 hours 20 min 18 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 12,744.44 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 739.36 MB |
| Peak swap size | 24.90 GB |
| Peak disk usage | 3.06 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
09:11:50 (25152): wrapper (7.9.26016): starting
09:11:50 (25152): 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
09:11:51 (25152): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:11:51 (25152): 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\3\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\3\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
15:19:22 (25152): C:/Windows/system32/cmd.exe exited; CPU time 22818.578125
15:19:22 (25152): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 299152202 bytes.
Dumping objects ->
{3835556} normal block at 0x00000248F6F25090, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835545} normal block at 0x00000248F4FB60B0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835534} normal block at 0x00000248F4FB6740, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835523} normal block at 0x00000248F4FB64A0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835512} normal block at 0x00000248F4FB66D0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835481} normal block at 0x00000248F6EC5310, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835470} normal block at 0x00000248F6EDD630, 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) : {3835467} normal block at 0x00000248F4FAEE20, 8 bytes long.
Data: < òôH > 00 00 F2 F4 48 02 00 00
{3834685} normal block at 0x00000248F6EDDA90, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833955} normal block at 0x00000248F4FAE420, 8 bytes long.
Data: <@[õöH > 40 5B F5 F6 48 02 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000248F4FA1E00, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000248F4FA2AA0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x00000248F4FB6C10, 16 bytes long.
Data: <è|ûôH > E8 7C FB F4 48 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000248F4FB6E40, 16 bytes long.
Data: <À|ûôH > C0 7C FB F4 48 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000248F4FB1BD0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x00000248F4FB7480, 16 bytes long.
Data: < |ûôH > 98 7C FB F4 48 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000248F4FB7020, 16 bytes long.
Data: <p|ûôH > 70 7C FB F4 48 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000248F4FB7430, 16 bytes long.
Data: <H|ûôH > 48 7C FB F4 48 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000248F4FB77A0, 16 bytes long.
Data: < |ûôH > 20 7C FB F4 48 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000248F4FB6430, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x00000248F4FB6EE0, 16 bytes long.
Data: <Ø^ûôH > D8 5E FB F4 48 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000248F4FB22F0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x00000248F4FB7110, 16 bytes long.
Data: <°^ûôH > B0 5E FB F4 48 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000248F4FB6BC0, 16 bytes long.
Data: < ^ûôH > 88 5E FB F4 48 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000248F4FB73E0, 16 bytes long.
Data: <`^ûôH > 60 5E FB F4 48 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000248F4FB6B70, 16 bytes long.
Data: <8^ûôH > 38 5E FB F4 48 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000248F4FB68A0, 16 bytes long.
Data: < ^ûôH > 10 5E FB F4 48 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000248F4FB7700, 16 bytes long.
Data: <è]ûôH > E8 5D FB F4 48 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000248F4FB24D0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x00000248F4FB76B0, 16 bytes long.
Data: <À]ûôH > C0 5D FB F4 48 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000248F4FB5DC0, 320 bytes long.
Data: <°vûôH Ð$ûôH > B0 76 FB F4 48 02 00 00 D0 24 FB F4 48 02 00 00
{273} normal block at 0x00000248F4FB7390, 16 bytes long.
Data: < |ûôH > 00 7C FB F4 48 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000248F4FB7340, 16 bytes long.
Data: <Ø{ûôH > D8 7B FB F4 48 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000248F4FB1B70, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x00000248F4FB7070, 16 bytes long.
Data: <°{ûôH > B0 7B FB F4 48 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000248F4FB19F0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x00000248F4FB7750, 16 bytes long.
Data: <øzûôH > F8 7A FB F4 48 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000248F4FB6FD0, 16 bytes long.
Data: <ÐzûôH > D0 7A FB F4 48 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000248F4FB72A0, 16 bytes long.
Data: <¨zûôH > A8 7A FB F4 48 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000248F4FB6DA0, 16 bytes long.
Data: < zûôH > 80 7A FB F4 48 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000248F4FB72F0, 16 bytes long.
Data: <XzûôH > 58 7A FB F4 48 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000248F4FB6990, 16 bytes long.
Data: <0zûôH > 30 7A FB F4 48 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000248F4FB6B20, 16 bytes long.
Data: < eûôH > 10 65 FB F4 48 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000248F4FB6510, 40 bytes long.
Data: < kûôH SìöH > 20 6B FB F4 48 02 00 00 10 53 EC F6 48 02 00 00
{259} normal block at 0x00000248F4FB6A80, 16 bytes long.
Data: < zûôH > 10 7A FB F4 48 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000248F4FB70C0, 16 bytes long.
Data: <èyûôH > E8 79 FB F4 48 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000248F4FB2590, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x00000248F4FB6940, 16 bytes long.
Data: <ÀyûôH > C0 79 FB F4 48 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000248F4FB79C0, 992 bytes long.
Data: <@iûôH %ûôH > 40 69 FB F4 48 02 00 00 90 25 FB F4 48 02 00 00
{91} normal block at 0x00000248F4FB21D0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x00000248F4FADF70, 16 bytes long.
Data: <ðÒùôH > F0 D2 F9 F4 48 02 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x00000248F4F9D2F0, 40 bytes long.
Data: <pßúôH Ð!ûôH > 70 DF FA F4 48 02 00 00 D0 21 FB F4 48 02 00 00
{68} normal block at 0x00000248F4FAE510, 16 bytes long.
Data: < êr¯÷ > 80 EA 72 AF F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000248F4FAEA60, 16 bytes long.
Data: <@ér¯÷ > 40 E9 72 AF F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000248F4FAE740, 16 bytes long.
Data: <øWo¯÷ > F8 57 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000248F4FAEB50, 16 bytes long.
Data: <ØWo¯÷ > D8 57 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000248F4FAE150, 16 bytes long.
Data: <P o¯÷ > 50 04 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000248F4FAEA10, 16 bytes long.
Data: <0 o¯÷ > 30 04 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000248F4FAE010, 16 bytes long.
Data: <à o¯÷ > E0 02 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000248F4FAEE70, 16 bytes long.
Data: < o¯÷ > 10 04 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000248F4FAED80, 16 bytes long.
Data: <p o¯÷ > 70 04 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000248F4FAEC40, 16 bytes long.
Data: < Àm¯÷ > 18 C0 6D AF F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra