Task 38582692
| Name | HIF2A_A34_A38_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND7174_1 |
| Workunit | 31546446 |
| Created | 13 Dec 2025, 9:41:40 UTC |
| Sent | 13 Dec 2025, 9:41:47 UTC |
| Report deadline | 18 Dec 2025, 9:41:47 UTC |
| Received | 13 Dec 2025, 20:09:43 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 637325 |
| Run time | 6 hours 16 min 19 sec |
| CPU time | 5 hours 52 min 53 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 | 646.64 MB |
| Peak swap size | 1.91 GB |
| Peak disk usage | 2.97 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
15:54:58 (14204): wrapper (7.9.26016): starting
15:54:58 (14204): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A38_0.pdb
QB_A34_A38_0.xml
QB_A34_A38_equil.pdb
QB_A34_A38.inpcrd
QB_A34_A38_input.yaml
QB_A34_A38_mdlambda.pdb
QB_A34_A38_min.pdb
QB_A34_A38_npt.pdb
QB_A34_A38.pdb
QB_A34_A38.prmtop
QB_A34_A38_sys.xml
QB_A34_A38_therm.pdb
run.bat
run.sh
15:54:59 (14204): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:54:59 (14204): 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
22:09:21 (14204): C:/Windows/system32/cmd.exe exited; CPU time 21173.109375
22:09:21 (14204): 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: 255949915 bytes.
Dumping objects ->
{3835195} normal block at 0x000001BDDFE016B0, 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 0x000001BDDFE01560, 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 0x000001BDDFE00D10, 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 0x000001BDDFE011E0, 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 0x000001BDDFE00C30, 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 0x000001BDDFEAB3A0, 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 0x000001BDDE445BC0, 8 bytes long.
Data: < འ> 00 00 01 E0 BD 01 00 00
{3833949} normal block at 0x000001BDDE445B20, 8 bytes long.
Data: <°hðß½ > B0 68 F0 DF BD 01 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001BDDE450C80, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001BDDE435CF0, 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 0x000001BDDE4523A0, 16 bytes long.
Data: <(/EÞ½ > 28 2F 45 DE BD 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001BDDE451E50, 16 bytes long.
Data: < /EÞ½ > 00 2F 45 DE BD 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001BDDE44C1E0, 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 0x000001BDDE452800, 16 bytes long.
Data: <Ø.EÞ½ > D8 2E 45 DE BD 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001BDDE451DB0, 16 bytes long.
Data: <°.EÞ½ > B0 2E 45 DE BD 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001BDDE451C70, 16 bytes long.
Data: < .EÞ½ > 88 2E 45 DE BD 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001BDDE452210, 16 bytes long.
Data: <`.EÞ½ > 60 2E 45 DE BD 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001BDDE44A340, 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 0x000001BDDE4521C0, 16 bytes long.
Data: < \CÞ½ > 88 5C 43 DE BD 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001BDDE44B760, 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 0x000001BDDE452170, 16 bytes long.
Data: <`\CÞ½ > 60 5C 43 DE BD 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001BDDE452670, 16 bytes long.
Data: <8\CÞ½ > 38 5C 43 DE BD 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001BDDE451B80, 16 bytes long.
Data: < \CÞ½ > 10 5C 43 DE BD 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001BDDE4524E0, 16 bytes long.
Data: <è[CÞ½ > E8 5B 43 DE BD 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001BDDE451C20, 16 bytes long.
Data: <À[CÞ½ > C0 5B 43 DE BD 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001BDDE4520D0, 16 bytes long.
Data: < [CÞ½ > 98 5B 43 DE BD 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001BDDE44C240, 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 0x000001BDDE452990, 16 bytes long.
Data: <p[CÞ½ > 70 5B 43 DE BD 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001BDDE435B70, 320 bytes long.
Data: < )EÞ½ @ÂDÞ½ > 90 29 45 DE BD 01 00 00 40 C2 44 DE BD 01 00 00
{270} normal block at 0x000001BDDE452620, 16 bytes long.
Data: <@.EÞ½ > 40 2E 45 DE BD 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001BDDE452080, 16 bytes long.
Data: < .EÞ½ > 18 2E 45 DE BD 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001BDDE44C120, 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 0x000001BDDE452300, 16 bytes long.
Data: <ð-EÞ½ > F0 2D 45 DE BD 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001BDDE44BA00, 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 0x000001BDDE452760, 16 bytes long.
Data: <8-EÞ½ > 38 2D 45 DE BD 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001BDDE451F40, 16 bytes long.
Data: < -EÞ½ > 10 2D 45 DE BD 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001BDDE451D60, 16 bytes long.
Data: <è,EÞ½ > E8 2C 45 DE BD 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001BDDE451E00, 16 bytes long.
Data: <À,EÞ½ > C0 2C 45 DE BD 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001BDDE452580, 16 bytes long.
Data: < ,EÞ½ > 98 2C 45 DE BD 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001BDDE452440, 16 bytes long.
Data: <p,EÞ½ > 70 2C 45 DE BD 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001BDDE451CC0, 16 bytes long.
Data: <°£DÞ½ > B0 A3 44 DE BD 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001BDDE44A3B0, 40 bytes long.
Data: <À EÞ½  ³êß½ > C0 1C 45 DE BD 01 00 00 A0 B3 EA DF BD 01 00 00
{256} normal block at 0x000001BDDE451B30, 16 bytes long.
Data: <P,EÞ½ > 50 2C 45 DE BD 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001BDDE4525D0, 16 bytes long.
Data: <(,EÞ½ > 28 2C 45 DE BD 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001BDDE44C060, 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 0x000001BDDE452530, 16 bytes long.
Data: < ,EÞ½ > 00 2C 45 DE BD 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001BDDE452C00, 992 bytes long.
Data: <0%EÞ½ `ÀDÞ½ > 30 25 45 DE BD 01 00 00 60 C0 44 DE BD 01 00 00
{88} normal block at 0x000001BDDE44B880, 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 0x000001BDDE445CB0, 16 bytes long.
Data: <ð¡DÞ½ > F0 A1 44 DE BD 01 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x000001BDDE44A1F0, 40 bytes long.
Data: <°\DÞ½ ¸DÞ½ > B0 5C 44 DE BD 01 00 00 80 B8 44 DE BD 01 00 00
{65} normal block at 0x000001BDDE445A80, 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 0x000001BDDE4456C0, 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 0x000001BDDE445C60, 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 0x000001BDDE446020, 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 0x000001BDDE446200, 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 0x000001BDDE4453F0, 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 0x000001BDDE4460C0, 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 0x000001BDDE446250, 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 0x000001BDDE4459E0, 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 0x000001BDDE445620, 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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