Task 38582621
| Name | HIF2A_A12_A02_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND8355_0 |
| Workunit | 31546908 |
| Created | 13 Dec 2025, 8:27:24 UTC |
| Sent | 13 Dec 2025, 8:27:49 UTC |
| Report deadline | 18 Dec 2025, 8:27:49 UTC |
| Received | 14 Dec 2025, 0:21:26 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 646477 |
| Run time | 3 hours 40 min 35 sec |
| CPU time | 3 hours 36 min 28 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 | 497.88 MB |
| Peak swap size | 9.53 GB |
| Peak disk usage | 3.46 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
05:44:48 (46624): wrapper (7.9.26016): starting
05:44:48 (46624): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A02_0.pdb
QB_A12_A02_0.xml
QB_A12_A02_equil.pdb
QB_A12_A02.inpcrd
QB_A12_A02_input.yaml
QB_A12_A02_mdlambda.pdb
QB_A12_A02_min.pdb
QB_A12_A02_npt.pdb
QB_A12_A02.pdb
QB_A12_A02.prmtop
QB_A12_A02_sys.xml
QB_A12_A02_therm.pdb
run.bat
run.sh
05:44:51 (46624): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:44:51 (46624): 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
09:20:29 (46624): C:/Windows/system32/cmd.exe exited; CPU time 12988.953125
09:20:29 (46624): 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: 305384227 bytes.
Dumping objects ->
{3835527} normal block at 0x0000028F876F1090, 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 0x0000028F87833130, 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 0x0000028F878333D0, 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 0x0000028F87832950, 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 0x0000028F878328F0, 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 0x0000028F876F0920, 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 0x0000028F85736EB0, 8 bytes long.
Data: < p > 00 00 70 85 8F 02 00 00
{3834053} normal block at 0x0000028F85736500, 8 bytes long.
Data: <p s > 70 17 73 85 8F 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000028F85740DE0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000028F85741D20, 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 0x0000028F85742230, 16 bytes long.
Data: < 6t > B8 36 74 85 8F 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000028F85741E70, 16 bytes long.
Data: < 6t > 90 36 74 85 8F 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000028F8573BAC0, 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 0x0000028F857421E0, 16 bytes long.
Data: <h6t > 68 36 74 85 8F 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000028F85742BE0, 16 bytes long.
Data: <@6t > 40 36 74 85 8F 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000028F85742AF0, 16 bytes long.
Data: < 6t > 18 36 74 85 8F 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000028F85741EC0, 16 bytes long.
Data: < 5t > F0 35 74 85 8F 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000028F8573C900, 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 0x0000028F85742D70, 16 bytes long.
Data: < t > B8 1C 74 85 8F 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000028F8573B700, 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 0x0000028F857429B0, 16 bytes long.
Data: < t > 90 1C 74 85 8F 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000028F85742960, 16 bytes long.
Data: <h t > 68 1C 74 85 8F 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000028F85742B90, 16 bytes long.
Data: <@ t > 40 1C 74 85 8F 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000028F85742910, 16 bytes long.
Data: < t > 18 1C 74 85 8F 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000028F857428C0, 16 bytes long.
Data: < t > F0 1B 74 85 8F 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000028F85741E20, 16 bytes long.
Data: < t > C8 1B 74 85 8F 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000028F8573B940, 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 0x0000028F85742280, 16 bytes long.
Data: < t > A0 1B 74 85 8F 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000028F85741BA0, 320 bytes long.
Data: < "t @ s > 80 22 74 85 8F 02 00 00 40 B9 73 85 8F 02 00 00
{275} normal block at 0x0000028F857426E0, 16 bytes long.
Data: < 5t > D0 35 74 85 8F 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000028F85742460, 16 bytes long.
Data: < 5t > A8 35 74 85 8F 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000028F8573B3A0, 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 0x0000028F85742D20, 16 bytes long.
Data: < 5t > 80 35 74 85 8F 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000028F8573B220, 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 0x0000028F85742820, 16 bytes long.
Data: < 4t > C8 34 74 85 8F 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000028F85742870, 16 bytes long.
Data: < 4t > A0 34 74 85 8F 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000028F85742AA0, 16 bytes long.
Data: <x4t > 78 34 74 85 8F 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000028F85742C80, 16 bytes long.
Data: <P4t > 50 34 74 85 8F 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000028F857425F0, 16 bytes long.
Data: <(4t > 28 34 74 85 8F 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000028F857425A0, 16 bytes long.
Data: < 4t > 00 34 74 85 8F 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000028F85742C30, 16 bytes long.
Data: <0 s > 30 CB 73 85 8F 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000028F8573CB30, 40 bytes long.
Data: <0,t o > 30 2C 74 85 8F 02 00 00 20 09 6F 87 8F 02 00 00
{261} normal block at 0x0000028F85742370, 16 bytes long.
Data: < 3t > E0 33 74 85 8F 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000028F857423C0, 16 bytes long.
Data: < 3t > B8 33 74 85 8F 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000028F8573B8E0, 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 0x0000028F85742140, 16 bytes long.
Data: < 3t > 90 33 74 85 8F 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000028F85743390, 992 bytes long.
Data: <@!t s > 40 21 74 85 8F 02 00 00 E0 B8 73 85 8F 02 00 00
{93} normal block at 0x0000028F8573AF80, 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 0x0000028F85736AF0, 16 bytes long.
Data: < s > 20 CF 73 85 8F 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x0000028F8573CF20, 40 bytes long.
Data: < js s > F0 6A 73 85 8F 02 00 00 80 AF 73 85 8F 02 00 00
{68} normal block at 0x0000028F85736460, 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 0x0000028F85736190, 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 0x0000028F85736D70, 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 0x0000028F85736410, 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 0x0000028F85736E10, 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 0x0000028F85736AA0, 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 0x0000028F85736730, 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 0x0000028F85736D20, 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 0x0000028F857363C0, 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 0x0000028F85736280, 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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