Task 38582901
| Name | PFKFB3_A18_A26_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND9572_0 |
| Workunit | 31547134 |
| Created | 13 Dec 2025, 14:28:21 UTC |
| Sent | 13 Dec 2025, 14:28:25 UTC |
| Report deadline | 18 Dec 2025, 14:28:25 UTC |
| Received | 14 Dec 2025, 11:36:03 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 616901 |
| Run time | 6 hours 57 min 52 sec |
| CPU time | 6 hours 41 min 2 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 22,203.46 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 792.55 MB |
| Peak swap size | 13.03 GB |
| Peak disk usage | 3.68 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
07:36:05 (4252): wrapper (7.9.26016): starting
07:36:05 (4252): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A26_0.pdb
QB_A18_A26_0.xml
QB_A18_A26_equil.pdb
QB_A18_A26.inpcrd
QB_A18_A26_input.yaml
QB_A18_A26_mdlambda.pdb
QB_A18_A26_min.pdb
QB_A18_A26_npt.pdb
QB_A18_A26.pdb
QB_A18_A26.prmtop
QB_A18_A26_sys.xml
QB_A18_A26_therm.pdb
run.bat
run.sh
07:36:07 (4252): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:36:07 (4252): 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\0\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\0\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
14:33:04 (4252): C:/Windows/system32/cmd.exe exited; CPU time 24062.687500
14:33:04 (4252): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 403920323 bytes.
Dumping objects ->
{3835290} normal block at 0x0000019FD5D35530, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835279} normal block at 0x0000019FD5D35220, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835268} normal block at 0x0000019FD5D35760, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835257} normal block at 0x0000019FD5D354C0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835246} normal block at 0x0000019FD5D356F0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835215} normal block at 0x0000019FD7A98E00, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835204} normal block at 0x0000019FD5D8C410, 140 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) : {3835201} normal block at 0x0000019FD5D2D900, 8 bytes long.
Data: < ÌÕŸ > 00 00 CC D5 9F 01 00 00
{3834572} normal block at 0x0000019FD5D8CF70, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833957} normal block at 0x0000019FD5D2D6D0, 8 bytes long.
Data: < ÖÑÕŸ > 00 D6 D1 D5 9F 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000019FD5D21530, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000019FD5D21ED0, 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 0x0000019FD5D36830, 16 bytes long.
Data: <ÈkÓÕŸ > C8 6B D3 D5 9F 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000019FD5D367E0, 16 bytes long.
Data: < kÓÕŸ > A0 6B D3 D5 9F 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000019FD5D310D0, 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 0x0000019FD5D363D0, 16 bytes long.
Data: <xkÓÕŸ > 78 6B D3 D5 9F 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000019FD5D35E80, 16 bytes long.
Data: <PkÓÕŸ > 50 6B D3 D5 9F 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000019FD5D36790, 16 bytes long.
Data: <(kÓÕŸ > 28 6B D3 D5 9F 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000019FD5D35A20, 16 bytes long.
Data: < kÓÕŸ > 00 6B D3 D5 9F 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000019FD5D350D0, 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 0x0000019FD5D35C50, 16 bytes long.
Data: <XñÑÕŸ > 58 F1 D1 D5 9F 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000019FD5D30D10, 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 0x0000019FD5D358E0, 16 bytes long.
Data: <0ñÑÕŸ > 30 F1 D1 D5 9F 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000019FD5D361A0, 16 bytes long.
Data: < ñÑÕŸ > 08 F1 D1 D5 9F 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000019FD5D36150, 16 bytes long.
Data: <àðÑÕŸ > E0 F0 D1 D5 9F 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000019FD5D36100, 16 bytes long.
Data: <¸ðÑÕŸ > B8 F0 D1 D5 9F 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000019FD5D36240, 16 bytes long.
Data: < ðÑÕŸ > 90 F0 D1 D5 9F 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000019FD5D35BB0, 16 bytes long.
Data: <hðÑÕŸ > 68 F0 D1 D5 9F 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000019FD5D31610, 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 0x0000019FD5D35F70, 16 bytes long.
Data: <@ðÑÕŸ > 40 F0 D1 D5 9F 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000019FD5D1F040, 320 bytes long.
Data: <p_ÓÕŸ ÓÕŸ > 70 5F D3 D5 9F 01 00 00 10 16 D3 D5 9F 01 00 00
{274} normal block at 0x0000019FD5D360B0, 16 bytes long.
Data: <àjÓÕŸ > E0 6A D3 D5 9F 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000019FD5D366F0, 16 bytes long.
Data: <¸jÓÕŸ > B8 6A D3 D5 9F 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000019FD5D31730, 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 0x0000019FD5D36380, 16 bytes long.
Data: < jÓÕŸ > 90 6A D3 D5 9F 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000019FD5D31850, 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 0x0000019FD5D362E0, 16 bytes long.
Data: <ØiÓÕŸ > D8 69 D3 D5 9F 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000019FD5D36650, 16 bytes long.
Data: <°iÓÕŸ > B0 69 D3 D5 9F 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000019FD5D35B60, 16 bytes long.
Data: < iÓÕŸ > 88 69 D3 D5 9F 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000019FD5D364C0, 16 bytes long.
Data: <`iÓÕŸ > 60 69 D3 D5 9F 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000019FD5D35ED0, 16 bytes long.
Data: <8iÓÕŸ > 38 69 D3 D5 9F 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000019FD5D36060, 16 bytes long.
Data: < iÓÕŸ > 10 69 D3 D5 9F 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000019FD5D361F0, 16 bytes long.
Data: <àSÓÕŸ > E0 53 D3 D5 9F 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000019FD5D353E0, 40 bytes long.
Data: <ðaÓÕŸ Ž©×Ÿ > F0 61 D3 D5 9F 01 00 00 00 8E A9 D7 9F 01 00 00
{260} normal block at 0x0000019FD5D36600, 16 bytes long.
Data: <ðhÓÕŸ > F0 68 D3 D5 9F 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000019FD5D35FC0, 16 bytes long.
Data: <ÈhÓÕŸ > C8 68 D3 D5 9F 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000019FD5D314F0, 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 0x0000019FD5D35980, 16 bytes long.
Data: < hÓÕŸ > A0 68 D3 D5 9F 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000019FD5D368A0, 992 bytes long.
Data: < YÓÕŸ ð ÓÕŸ > 80 59 D3 D5 9F 01 00 00 F0 14 D3 D5 9F 01 00 00
{92} normal block at 0x0000019FD5D30EF0, 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 0x0000019FD5D2D220, 16 bytes long.
Data: <pÅÑÕŸ > 70 C5 D1 D5 9F 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x0000019FD5D1C570, 40 bytes long.
Data: < ÒÒÕŸ ð ÓÕŸ > 20 D2 D2 D5 9F 01 00 00 F0 0E D3 D5 9F 01 00 00
{69} normal block at 0x0000019FD5D2D810, 16 bytes long.
Data: < 꺭÷ > 80 EA BA AD F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000019FD5D2D090, 16 bytes long.
Data: <@麭÷ > 40 E9 BA AD F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000019FD5D2D680, 16 bytes long.
Data: <øW·­÷ > F8 57 B7 AD F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000019FD5D2D8B0, 16 bytes long.
Data: <ØW·­÷ > D8 57 B7 AD F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000019FD5D2DFE0, 16 bytes long.
Data: <P ·­÷ > 50 04 B7 AD F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000019FD5D2DA90, 16 bytes long.
Data: <0 ·­÷ > 30 04 B7 AD F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000019FD5D2DD60, 16 bytes long.
Data: <à ·­÷ > E0 02 B7 AD F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000019FD5D2DF40, 16 bytes long.
Data: < ·­÷ > 10 04 B7 AD F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000019FD5D2D270, 16 bytes long.
Data: <p ·­÷ > 70 04 B7 AD F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000019FD5D2D0E0, 16 bytes long.
Data: < Àµ­÷ > 18 C0 B5 AD F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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