Task 38582310
| Name | PFKFB3_A18_A21_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND9164_0 |
| Workunit | 31546638 |
| Created | 13 Dec 2025, 1:27:47 UTC |
| Sent | 13 Dec 2025, 1:27:51 UTC |
| Report deadline | 18 Dec 2025, 1:27:51 UTC |
| Received | 13 Dec 2025, 9:39:16 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 628466 |
| Run time | 8 hours 0 min 57 sec |
| CPU time | 7 hours 20 min 19 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 49,331.15 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 789.70 MB |
| Peak swap size | 7.13 GB |
| Peak disk usage | 3.70 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
17:32:22 (440): wrapper (7.9.26016): starting
17:32:22 (440): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A21_0.pdb
QB_A18_A21_0.xml
QB_A18_A21_equil.pdb
QB_A18_A21.inpcrd
QB_A18_A21_input.yaml
QB_A18_A21_mdlambda.pdb
QB_A18_A21_min.pdb
QB_A18_A21_npt.pdb
QB_A18_A21.pdb
QB_A18_A21.prmtop
QB_A18_A21_sys.xml
QB_A18_A21_therm.pdb
run.bat
run.sh
17:32:27 (440): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:32:27 (440): 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\1\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\1\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
01:37:46 (440): C:/Windows/system32/cmd.exe exited; CPU time 26419.421875
01:37:46 (440): 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: 409803595 bytes.
Dumping objects ->
{3835576} normal block at 0x0000028391DD4260, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835565} normal block at 0x0000028391DD47A0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835554} normal block at 0x0000028391DD43B0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835543} normal block at 0x0000028391DD4960, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835532} normal block at 0x0000028391DD4570, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835501} normal block at 0x0000028393A86220, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835490} normal block at 0x0000028391DC0DE0, 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) : {3835487} normal block at 0x0000028391DCD6A0, 8 bytes long.
Data: < "’ƒ > 00 00 22 92 83 02 00 00
{3834706} normal block at 0x0000028391DBBE80, 235 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 0x0000028391DCCBB0, 8 bytes long.
Data: <ÐÔÛ‘ƒ > D0 D4 DB 91 83 02 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000028391DC1DE0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000028391DBE370, 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 0x0000028391DD4FB0, 16 bytes long.
Data: <XaÝ‘ƒ > 58 61 DD 91 83 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000028391DD55F0, 16 bytes long.
Data: <0aÝ‘ƒ > 30 61 DD 91 83 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000028391DD0D60, 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 0x0000028391DD59B0, 16 bytes long.
Data: < aÝ‘ƒ > 08 61 DD 91 83 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000028391DD5910, 16 bytes long.
Data: <à`Ý‘ƒ > E0 60 DD 91 83 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000028391DD5C30, 16 bytes long.
Data: <¸`Ý‘ƒ > B8 60 DD 91 83 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000028391DD58C0, 16 bytes long.
Data: < `Ý‘ƒ > 90 60 DD 91 83 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000028391DD4420, 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 0x0000028391DD5870, 16 bytes long.
Data: <¸²Û‘ƒ > B8 B2 DB 91 83 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000028391DD08E0, 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 0x0000028391DD4E70, 16 bytes long.
Data: < ²Û‘ƒ > 90 B2 DB 91 83 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000028391DD5460, 16 bytes long.
Data: <h²Û‘ƒ > 68 B2 DB 91 83 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000028391DD5820, 16 bytes long.
Data: <@²Û‘ƒ > 40 B2 DB 91 83 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000028391DD5BE0, 16 bytes long.
Data: < ²Û‘ƒ > 18 B2 DB 91 83 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000028391DD5410, 16 bytes long.
Data: <ð±Û‘ƒ > F0 B1 DB 91 83 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000028391DD5D70, 16 bytes long.
Data: <ȱۑƒ > C8 B1 DB 91 83 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000028391DD1000, 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 0x0000028391DD57D0, 16 bytes long.
Data: < ±Û‘ƒ > A0 B1 DB 91 83 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000028391DBB1A0, 320 bytes long.
Data: <ÐWÝ‘ƒ Ý‘ƒ > D0 57 DD 91 83 02 00 00 00 10 DD 91 83 02 00 00
{273} normal block at 0x0000028391DD55A0, 16 bytes long.
Data: <p`Ý‘ƒ > 70 60 DD 91 83 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000028391DD5780, 16 bytes long.
Data: <H`Ý‘ƒ > 48 60 DD 91 83 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000028391DD0F40, 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 0x0000028391DD4F10, 16 bytes long.
Data: < `Ý‘ƒ > 20 60 DD 91 83 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000028391DD0EE0, 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 0x0000028391DD53C0, 16 bytes long.
Data: <h_Ý‘ƒ > 68 5F DD 91 83 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000028391DD5730, 16 bytes long.
Data: <@_Ý‘ƒ > 40 5F DD 91 83 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000028391DD5B90, 16 bytes long.
Data: < _Ý‘ƒ > 18 5F DD 91 83 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000028391DD5320, 16 bytes long.
Data: <ð^Ý‘ƒ > F0 5E DD 91 83 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000028391DD5D20, 16 bytes long.
Data: <È^Ý‘ƒ > C8 5E DD 91 83 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000028391DD5B40, 16 bytes long.
Data: < ^Ý‘ƒ > A0 5E DD 91 83 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000028391DD5500, 16 bytes long.
Data: <PFÝ‘ƒ > 50 46 DD 91 83 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000028391DD4650, 40 bytes long.
Data: < UÝ‘ƒ b¨“ƒ > 00 55 DD 91 83 02 00 00 20 62 A8 93 83 02 00 00
{259} normal block at 0x0000028391DD5960, 16 bytes long.
Data: < ^Ý‘ƒ > 80 5E DD 91 83 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000028391DD4EC0, 16 bytes long.
Data: <X^Ý‘ƒ > 58 5E DD 91 83 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000028391DD0E20, 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 0x0000028391DD5140, 16 bytes long.
Data: <0^Ý‘ƒ > 30 5E DD 91 83 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000028391DD5E30, 992 bytes long.
Data: <@QÝ‘ƒ Ý‘ƒ > 40 51 DD 91 83 02 00 00 20 0E DD 91 83 02 00 00
{91} normal block at 0x0000028391DD0AC0, 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 0x0000028391DCCB60, 16 bytes long.
Data: <ÐOÜ‘ƒ > D0 4F DC 91 83 02 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x0000028391DC4FD0, 40 bytes long.
Data: <`ËÜ‘ƒ À Ý‘ƒ > 60 CB DC 91 83 02 00 00 C0 0A DD 91 83 02 00 00
{68} normal block at 0x0000028391DCD0B0, 16 bytes long.
Data: < êawö > 80 EA 61 77 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000028391DCCC00, 16 bytes long.
Data: <@éawö > 40 E9 61 77 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000028391DCCDE0, 16 bytes long.
Data: <øW^wö > F8 57 5E 77 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000028391DCD330, 16 bytes long.
Data: <ØW^wö > D8 57 5E 77 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000028391DCD240, 16 bytes long.
Data: <P ^wö > 50 04 5E 77 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000028391DCCD90, 16 bytes long.
Data: <0 ^wö > 30 04 5E 77 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000028391DCCCF0, 16 bytes long.
Data: <à ^wö > E0 02 5E 77 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000028391DCD5B0, 16 bytes long.
Data: < ^wö > 10 04 5E 77 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000028391DCD560, 16 bytes long.
Data: <p ^wö > 70 04 5E 77 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000028391DCD740, 16 bytes long.
Data: < À\wö > 18 C0 5C 77 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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