Task 38581062
| Name | PFKFB3_A11_A37_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND0149_0 |
| Workunit | 31545588 |
| Created | 12 Dec 2025, 10:32:32 UTC |
| Sent | 12 Dec 2025, 10:32:40 UTC |
| Report deadline | 17 Dec 2025, 10:32:40 UTC |
| Received | 13 Dec 2025, 3:27:16 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 646477 |
| Run time | 8 hours 17 min 31 sec |
| CPU time | 8 hours 12 min 40 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 | 807.36 MB |
| Peak swap size | 10.03 GB |
| Peak disk usage | 3.83 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
04:13:08 (59160): wrapper (7.9.26016): starting
04:13:08 (59160): 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
04:13:12 (59160): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:13:12 (59160): 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
12:25:45 (59160): C:/Windows/system32/cmd.exe exited; CPU time 29560.687500
12:25:46 (59160): 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: 673232003 bytes.
Dumping objects ->
{3835527} normal block at 0x000001AE03CB1100, 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 0x000001AE03DF3670, 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 0x000001AE03DF3EB0, 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 0x000001AE03DF48D0, 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 0x000001AE03DF4450, 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 0x000001AE03CB15D0, 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 0x000001AE01DD6490, 8 bytes long.
Data: < u > 00 00 75 03 AE 01 00 00
{3834053} normal block at 0x000001AE01DD6D50, 8 bytes long.
Data: < > 20 14 DD 01 AE 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001AE01DE0DC0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001AE01DE1D00, 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 0x000001AE01DE24E0, 16 bytes long.
Data: < 6 > 98 36 DE 01 AE 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001AE01DE1FE0, 16 bytes long.
Data: <p6 > 70 36 DE 01 AE 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001AE01DDB860, 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 0x000001AE01DE2AD0, 16 bytes long.
Data: <H6 > 48 36 DE 01 AE 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001AE01DE22B0, 16 bytes long.
Data: < 6 > 20 36 DE 01 AE 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001AE01DE2C10, 16 bytes long.
Data: < 5 > F8 35 DE 01 AE 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001AE01DE2080, 16 bytes long.
Data: < 5 > D0 35 DE 01 AE 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001AE01DDCE20, 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 0x000001AE01DE2490, 16 bytes long.
Data: < > 98 1C DE 01 AE 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001AE01DDB800, 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 0x000001AE01DE2350, 16 bytes long.
Data: <p > 70 1C DE 01 AE 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001AE01DE2530, 16 bytes long.
Data: <H > 48 1C DE 01 AE 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001AE01DE2990, 16 bytes long.
Data: < > 20 1C DE 01 AE 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001AE01DE2300, 16 bytes long.
Data: < > F8 1B DE 01 AE 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001AE01DE2170, 16 bytes long.
Data: < > D0 1B DE 01 AE 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001AE01DE2260, 16 bytes long.
Data: < > A8 1B DE 01 AE 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001AE01DDAFC0, 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 0x000001AE01DE1F40, 16 bytes long.
Data: < > 80 1B DE 01 AE 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001AE01DE1B80, 320 bytes long.
Data: <@ > 40 1F DE 01 AE 01 00 00 C0 AF DD 01 AE 01 00 00
{275} normal block at 0x000001AE01DE2940, 16 bytes long.
Data: < 5 > B0 35 DE 01 AE 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001AE01DE1EA0, 16 bytes long.
Data: < 5 > 88 35 DE 01 AE 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001AE01DDB980, 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 0x000001AE01DE21C0, 16 bytes long.
Data: <`5 > 60 35 DE 01 AE 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001AE01DDBB60, 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 0x000001AE01DE28F0, 16 bytes long.
Data: < 4 > A8 34 DE 01 AE 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001AE01DE2030, 16 bytes long.
Data: < 4 > 80 34 DE 01 AE 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001AE01DE1E50, 16 bytes long.
Data: <X4 > 58 34 DE 01 AE 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001AE01DE2D50, 16 bytes long.
Data: <04 > 30 34 DE 01 AE 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001AE01DE2800, 16 bytes long.
Data: < 4 > 08 34 DE 01 AE 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001AE01DE2210, 16 bytes long.
Data: < 3 > E0 33 DE 01 AE 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001AE01DE1E00, 16 bytes long.
Data: < > 10 CB DD 01 AE 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001AE01DDCB10, 40 bytes long.
Data: < > 00 1E DE 01 AE 01 00 00 D0 15 CB 03 AE 01 00 00
{261} normal block at 0x000001AE01DE2670, 16 bytes long.
Data: < 3 > C0 33 DE 01 AE 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001AE01DE2620, 16 bytes long.
Data: < 3 > 98 33 DE 01 AE 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001AE01DDAF60, 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 0x000001AE01DE2120, 16 bytes long.
Data: <p3 > 70 33 DE 01 AE 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001AE01DE3370, 992 bytes long.
Data: < ! ` > 20 21 DE 01 AE 01 00 00 60 AF DD 01 AE 01 00 00
{93} normal block at 0x000001AE01DDBC80, 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 0x000001AE01DD6940, 16 bytes long.
Data: < > 00 C8 DD 01 AE 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001AE01DDC800, 40 bytes long.
Data: <@i > 40 69 DD 01 AE 01 00 00 80 BC DD 01 AE 01 00 00
{68} normal block at 0x000001AE01DD68F0, 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 0x000001AE01DD6300, 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 0x000001AE01DD6760, 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 0x000001AE01DD6CB0, 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 0x000001AE01DD6DA0, 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 0x000001AE01DD6530, 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 0x000001AE01DD6B70, 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 0x000001AE01DD62B0, 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 0x000001AE01DD6A80, 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 0x000001AE01DD6260, 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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