Task 38581957
| Name | HIF2A_A05_A12_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND9395_0 |
| Workunit | 31546342 |
| Created | 12 Dec 2025, 17:59:51 UTC |
| Sent | 12 Dec 2025, 18:00:07 UTC |
| Report deadline | 17 Dec 2025, 18:00:07 UTC |
| Received | 13 Dec 2025, 0:32:48 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 637325 |
| Run time | 6 hours 16 min 30 sec |
| CPU time | 5 hours 54 min 4 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 4,572.78 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 654.82 MB |
| Peak swap size | 1.90 GB |
| Peak disk usage | 2.97 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
20:17:44 (4756): wrapper (7.9.26016): starting
20:17:44 (4756): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A12_0.pdb
QB_A05_A12_0.xml
QB_A05_A12_equil.pdb
QB_A05_A12.inpcrd
QB_A05_A12_input.yaml
QB_A05_A12_mdlambda.pdb
QB_A05_A12_min.pdb
QB_A05_A12_npt.pdb
QB_A05_A12.pdb
QB_A05_A12.prmtop
QB_A05_A12_sys.xml
QB_A05_A12_therm.pdb
run.bat
run.sh
20:17:45 (4756): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:17:45 (4756): 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
02:32:23 (4756): C:/Windows/system32/cmd.exe exited; CPU time 21244.250000
02:32:23 (4756): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 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: 256130181 bytes.
Dumping objects ->
{3835195} normal block at 0x000001EC8A950D80, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835184} normal block at 0x000001EC8A950A00, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835173} normal block at 0x000001EC8A950A70, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835162} normal block at 0x000001EC8A950AE0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835151} normal block at 0x000001EC8A9516B0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835120} normal block at 0x000001EC8AA7B920, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835106} normal block at 0x000001EC88F85C10, 8 bytes long.
Data: < –Šì > 00 00 96 8A EC 01 00 00
{3833949} normal block at 0x000001EC88F86020, 8 bytes long.
Data: <Àj¡Šì > C0 6A A1 8A EC 01 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001EC88F90C80, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001EC88F91BC0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{290} normal block at 0x000001EC88F91D10, 16 bytes long.
Data: <X1ù ì > 58 31 F9 88 EC 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001EC88F922B0, 16 bytes long.
Data: <01ù ì > 30 31 F9 88 EC 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001EC88F8B820, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{287} normal block at 0x000001EC88F92620, 16 bytes long.
Data: < 1ù ì > 08 31 F9 88 EC 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001EC88F92260, 16 bytes long.
Data: <à0ù ì > E0 30 F9 88 EC 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001EC88F924E0, 16 bytes long.
Data: <¸0ù ì > B8 30 F9 88 EC 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001EC88F921C0, 16 bytes long.
Data: < 0ù ì > 90 30 F9 88 EC 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001EC88F8A420, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x000001EC88F92580, 16 bytes long.
Data: <X ù ì > 58 1B F9 88 EC 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001EC88F8B7C0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x000001EC88F923F0, 16 bytes long.
Data: <0 ù ì > 30 1B F9 88 EC 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001EC88F91FE0, 16 bytes long.
Data: < ù ì > 08 1B F9 88 EC 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001EC88F92120, 16 bytes long.
Data: <à ù ì > E0 1A F9 88 EC 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001EC88F91F90, 16 bytes long.
Data: <¸ ù ì > B8 1A F9 88 EC 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001EC88F91F40, 16 bytes long.
Data: < ù ì > 90 1A F9 88 EC 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001EC88F92990, 16 bytes long.
Data: <h ù ì > 68 1A F9 88 EC 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001EC88F8BA00, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x000001EC88F92490, 16 bytes long.
Data: <@ ù ì > 40 1A F9 88 EC 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001EC88F91A40, 320 bytes long.
Data: < $ù ì ºø ì > 90 24 F9 88 EC 01 00 00 00 BA F8 88 EC 01 00 00
{270} normal block at 0x000001EC88F923A0, 16 bytes long.
Data: <p0ù ì > 70 30 F9 88 EC 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001EC88F92B20, 16 bytes long.
Data: <H0ù ì > 48 30 F9 88 EC 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001EC88F8C000, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x000001EC88F92760, 16 bytes long.
Data: < 0ù ì > 20 30 F9 88 EC 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001EC88F8B760, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x000001EC88F92210, 16 bytes long.
Data: <h/ù ì > 68 2F F9 88 EC 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001EC88F92030, 16 bytes long.
Data: <@/ù ì > 40 2F F9 88 EC 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001EC88F928F0, 16 bytes long.
Data: < /ù ì > 18 2F F9 88 EC 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001EC88F92300, 16 bytes long.
Data: <ð.ù ì > F0 2E F9 88 EC 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001EC88F928A0, 16 bytes long.
Data: <È.ù ì > C8 2E F9 88 EC 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001EC88F92AD0, 16 bytes long.
Data: < .ù ì > A0 2E F9 88 EC 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001EC88F92170, 16 bytes long.
Data: <à¥ø ì > E0 A5 F8 88 EC 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001EC88F8A5E0, 40 bytes long.
Data: <p!ù ì ¹§Šì > 70 21 F9 88 EC 01 00 00 20 B9 A7 8A EC 01 00 00
{256} normal block at 0x000001EC88F920D0, 16 bytes long.
Data: < .ù ì > 80 2E F9 88 EC 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001EC88F92530, 16 bytes long.
Data: <X.ù ì > 58 2E F9 88 EC 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001EC88F8BFA0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x000001EC88F92940, 16 bytes long.
Data: <0.ù ì > 30 2E F9 88 EC 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001EC88F92E30, 992 bytes long.
Data: <@)ù ì  ¿ø ì > 40 29 F9 88 EC 01 00 00 A0 BF F8 88 EC 01 00 00
{88} normal block at 0x000001EC88F8C5A0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x000001EC88F862F0, 16 bytes long.
Data: < ¡ø ì > 80 A1 F8 88 EC 01 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x000001EC88F8A180, 40 bytes long.
Data: <ðbø ì  Åø ì > F0 62 F8 88 EC 01 00 00 A0 C5 F8 88 EC 01 00 00
{65} normal block at 0x000001EC88F85F80, 16 bytes long.
Data: < êunö > 80 EA 75 6E F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001EC88F85F30, 16 bytes long.
Data: <@éunö > 40 E9 75 6E F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001EC88F85580, 16 bytes long.
Data: <øWrnö > F8 57 72 6E F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001EC88F85670, 16 bytes long.
Data: <ØWrnö > D8 57 72 6E F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001EC88F85B70, 16 bytes long.
Data: <P rnö > 50 04 72 6E F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001EC88F860C0, 16 bytes long.
Data: <0 rnö > 30 04 72 6E F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001EC88F85E90, 16 bytes long.
Data: <à rnö > E0 02 72 6E F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001EC88F862A0, 16 bytes long.
Data: < rnö > 10 04 72 6E F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001EC88F85A30, 16 bytes long.
Data: <p rnö > 70 04 72 6E F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001EC88F85AD0, 16 bytes long.
Data: < Àpnö > 18 C0 70 6E F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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