Task 38581063
| Name | PFKFB3_A11_A37_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND1496_0 |
| Workunit | 31545589 |
| Created | 12 Dec 2025, 10:32:37 UTC |
| Sent | 12 Dec 2025, 10:32:40 UTC |
| Report deadline | 17 Dec 2025, 10:32:40 UTC |
| Received | 12 Dec 2025, 19:08:23 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 646477 |
| Run time | 8 hours 33 min 40 sec |
| CPU time | 8 hours 27 min 8 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 12,960.42 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 801.87 MB |
| Peak swap size | 10.03 GB |
| Peak disk usage | 4.07 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
19:38:56 (56584): wrapper (7.9.26016): starting
19:38:57 (56584): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A37_0.pdb
QB_A11_A37_0.xml
QB_A11_A37_equil.pdb
QB_A11_A37.inpcrd
QB_A11_A37_input.yaml
QB_A11_A37_mdlambda.pdb
QB_A11_A37_min.pdb
QB_A11_A37_npt.pdb
QB_A11_A37.pdb
QB_A11_A37.prmtop
QB_A11_A37_sys.xml
QB_A11_A37_therm.pdb
run.bat
run.sh
19:39:00 (56584): Library/usr/bin/tar.exe exited; CPU time 0.015625
19:39:00 (56584): 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 'I:\BOINC\slots\24\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 'I:\BOINC\slots\24\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
04:06:52 (56584): C:/Windows/system32/cmd.exe exited; CPU time 30428.468750
04:06:52 (56584): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 bytes in 6 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: 693511813 bytes.
Dumping objects ->
{3835527} normal block at 0x000001C164DF14F0, 48 bytes long.
Data: <PATH=I:\BOINC\sl> 50 41 54 48 3D 49 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835516} normal block at 0x000001C165282FE0, 32 bytes long.
Data: <HOME=I:\BOINC\sl> 48 4F 4D 45 3D 49 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835505} normal block at 0x000001C1652825C0, 32 bytes long.
Data: <TMP=I:\BOINC\slo> 54 4D 50 3D 49 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{3835494} normal block at 0x000001C165282C80, 32 bytes long.
Data: <TEMP=I:\BOINC\sl> 54 45 4D 50 3D 49 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835483} normal block at 0x000001C165282A40, 32 bytes long.
Data: <TMPDIR=I:\BOINC\> 54 4D 50 44 49 52 3D 49 3A 5C 42 4F 49 4E 43 5C
{3835452} normal block at 0x000001C164DF1480, 48 bytes long.
Data: <PATH=I:\BOINC\sl> 50 41 54 48 3D 49 3A 5C 42 4F 49 4E 43 5C 73 6C
..\api\boinc_api.cpp(309) : {3835439} normal block at 0x000001C1632D6B70, 8 bytes long.
Data: < (c > 00 00 28 63 C1 01 00 00
{3834053} normal block at 0x000001C1632D6260, 8 bytes long.
Data: < d > B0 DB DF 64 C1 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001C1632E1020, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001C1632CB420, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000001C1632E2D80, 16 bytes long.
Data: < 8.c > 08 38 2E 63 C1 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001C1632E2150, 16 bytes long.
Data: < 7.c > E0 37 2E 63 C1 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001C1632DB9E0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000001C1632E2600, 16 bytes long.
Data: < 7.c > B8 37 2E 63 C1 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001C1632E25B0, 16 bytes long.
Data: < 7.c > 90 37 2E 63 C1 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001C1632E2560, 16 bytes long.
Data: <h7.c > 68 37 2E 63 C1 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001C1632E2BF0, 16 bytes long.
Data: <@7.c > 40 37 2E 63 C1 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001C1632DC9C0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000001C1632E2BA0, 16 bytes long.
Data: < -c > F8 C5 2D 63 C1 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001C1632DB0E0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000001C1632E2510, 16 bytes long.
Data: < -c > D0 C5 2D 63 C1 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001C1632E24C0, 16 bytes long.
Data: < -c > A8 C5 2D 63 C1 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C1632E1F70, 16 bytes long.
Data: < -c > 80 C5 2D 63 C1 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001C1632E2CE0, 16 bytes long.
Data: <X -c > 58 C5 2D 63 C1 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001C1632E2830, 16 bytes long.
Data: <0 -c > 30 C5 2D 63 C1 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001C1632E2790, 16 bytes long.
Data: < -c > 08 C5 2D 63 C1 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001C1632DAFC0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000001C1632E2C40, 16 bytes long.
Data: < -c > E0 C4 2D 63 C1 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001C1632DC4E0, 320 bytes long.
Data: <@,.c -c > 40 2C 2E 63 C1 01 00 00 C0 AF 2D 63 C1 01 00 00
{275} normal block at 0x000001C1632E2100, 16 bytes long.
Data: < 7.c > 20 37 2E 63 C1 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001C1632E2A60, 16 bytes long.
Data: < 6.c > F8 36 2E 63 C1 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001C1632DB800, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000001C1632E2B50, 16 bytes long.
Data: < 6.c > D0 36 2E 63 C1 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001C1632DB4A0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000001C1632E2330, 16 bytes long.
Data: < 6.c > 18 36 2E 63 C1 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001C1632E21F0, 16 bytes long.
Data: < 5.c > F0 35 2E 63 C1 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001C1632E2290, 16 bytes long.
Data: < 5.c > C8 35 2E 63 C1 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001C1632E2740, 16 bytes long.
Data: < 5.c > A0 35 2E 63 C1 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001C1632E29C0, 16 bytes long.
Data: <x5.c > 78 35 2E 63 C1 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001C1632E2AB0, 16 bytes long.
Data: <P5.c > 50 35 2E 63 C1 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001C1632E2970, 16 bytes long.
Data: <P -c > 50 C9 2D 63 C1 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001C1632DC950, 40 bytes long.
Data: <p).c d > 70 29 2E 63 C1 01 00 00 80 14 DF 64 C1 01 00 00
{261} normal block at 0x000001C1632E1FC0, 16 bytes long.
Data: <05.c > 30 35 2E 63 C1 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001C1632E26A0, 16 bytes long.
Data: < 5.c > 08 35 2E 63 C1 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001C1632DB020, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000001C1632E2C90, 16 bytes long.
Data: < 4.c > E0 34 2E 63 C1 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001C1632E34E0, 992 bytes long.
Data: < ,.c -c > 90 2C 2E 63 C1 01 00 00 20 B0 2D 63 C1 01 00 00
{93} normal block at 0x000001C1632DAF00, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000001C1632D6990, 16 bytes long.
Data: < -c > 90 CE 2D 63 C1 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001C1632DCE90, 40 bytes long.
Data: < i-c -c > 90 69 2D 63 C1 01 00 00 00 AF 2D 63 C1 01 00 00
{68} normal block at 0x000001C1632D6850, 16 bytes long.
Data: < j > 80 EA 6A 0A F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001C1632D7070, 16 bytes long.
Data: <@ j > 40 E9 6A 0A F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001C1632D63F0, 16 bytes long.
Data: < Wg > F8 57 67 0A F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001C1632D6A30, 16 bytes long.
Data: < Wg > D8 57 67 0A F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001C1632D6530, 16 bytes long.
Data: <P g > 50 04 67 0A F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001C1632D6EE0, 16 bytes long.
Data: <0 g > 30 04 67 0A F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001C1632D7020, 16 bytes long.
Data: < g > E0 02 67 0A F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001C1632D6B20, 16 bytes long.
Data: < g > 10 04 67 0A F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001C1632D6E90, 16 bytes long.
Data: <p g > 70 04 67 0A F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001C1632D64E0, 16 bytes long.
Data: < e > 18 C0 65 0A F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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