Task 38581491
| Name | HIF2A_A32_A06_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND7722_0 |
| Workunit | 31546012 |
| Created | 12 Dec 2025, 10:50:00 UTC |
| Sent | 12 Dec 2025, 10:50:14 UTC |
| Report deadline | 17 Dec 2025, 10:50:14 UTC |
| Received | 13 Dec 2025, 19:00:08 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 596249 |
| Run time | 5 hours 3 min |
| CPU time | 4 hours 8 min 39 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 9,528.49 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 434.03 MB |
| Peak swap size | 3.44 GB |
| Peak disk usage | 2.94 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
08:58:23 (14128): wrapper (7.9.26016): starting
08:58:23 (14128): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A06_0.pdb
QB_A32_A06_0.xml
QB_A32_A06_equil.pdb
QB_A32_A06.inpcrd
QB_A32_A06_input.yaml
QB_A32_A06_mdlambda.pdb
QB_A32_A06_min.pdb
QB_A32_A06_npt.pdb
QB_A32_A06.pdb
QB_A32_A06.prmtop
QB_A32_A06_sys.xml
QB_A32_A06_therm.pdb
run.bat
run.sh
08:58:25 (14128): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:58:25 (14128): 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\8\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\8\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
13:59:39 (14128): C:/Windows/system32/cmd.exe exited; CPU time 14919.187500
13:59:39 (14128): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 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: 227577139 bytes.
Dumping objects ->
{3835222} normal block at 0x000001E6A22F6FC0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835211} normal block at 0x000001E6A22F7570, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835200} normal block at 0x000001E6A22F7500, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835189} normal block at 0x000001E6A22F7650, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835178} normal block at 0x000001E6A22F7340, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835147} normal block at 0x000001E6A3E75060, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835136} normal block at 0x000001E6A3E8CEF0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {3835133} normal block at 0x000001E6A22C6AE0, 8 bytes long.
Data: < (¢æ > 00 00 28 A2 E6 01 00 00
{3834532} normal block at 0x000001E6A3E8D680, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833947} normal block at 0x000001E6A22C7760, 8 bytes long.
Data: < Ãè£æ > A0 C3 E8 A3 E6 01 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001E6A22D14B0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001E6A22BB980, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{289} normal block at 0x000001E6A22D2540, 16 bytes long.
Data: <hG-¢æ > 68 47 2D A2 E6 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001E6A22D24A0, 16 bytes long.
Data: <@G-¢æ > 40 47 2D A2 E6 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001E6A22CC250, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{286} normal block at 0x000001E6A22D2450, 16 bytes long.
Data: < G-¢æ > 18 47 2D A2 E6 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001E6A22D3170, 16 bytes long.
Data: <ðF-¢æ > F0 46 2D A2 E6 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001E6A22D2F40, 16 bytes long.
Data: <ÈF-¢æ > C8 46 2D A2 E6 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001E6A22D2680, 16 bytes long.
Data: < F-¢æ > A0 46 2D A2 E6 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E6A22CDB30, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{281} normal block at 0x000001E6A22D3030, 16 bytes long.
Data: < `+¢æ > 18 60 2B A2 E6 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001E6A22CBBF0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{279} normal block at 0x000001E6A22D2900, 16 bytes long.
Data: <ð_+¢æ > F0 5F 2B A2 E6 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001E6A22D2D10, 16 bytes long.
Data: <È_+¢æ > C8 5F 2B A2 E6 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001E6A22D2B80, 16 bytes long.
Data: < _+¢æ > A0 5F 2B A2 E6 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001E6A22D2400, 16 bytes long.
Data: <x_+¢æ > 78 5F 2B A2 E6 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001E6A22D2A90, 16 bytes long.
Data: <P_+¢æ > 50 5F 2B A2 E6 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001E6A22D2EA0, 16 bytes long.
Data: <(_+¢æ > 28 5F 2B A2 E6 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001E6A22CB950, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{271} normal block at 0x000001E6A22D23B0, 16 bytes long.
Data: < _+¢æ > 00 5F 2B A2 E6 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001E6A22B5F00, 320 bytes long.
Data: <°#-¢æ P¹,¢æ > B0 23 2D A2 E6 01 00 00 50 B9 2C A2 E6 01 00 00
{269} normal block at 0x000001E6A22D2FE0, 16 bytes long.
Data: < F-¢æ > 80 46 2D A2 E6 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001E6A22D30D0, 16 bytes long.
Data: <XF-¢æ > 58 46 2D A2 E6 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001E6A22CC1F0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{266} normal block at 0x000001E6A22D31C0, 16 bytes long.
Data: <0F-¢æ > 30 46 2D A2 E6 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001E6A22CBA70, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{264} normal block at 0x000001E6A22D3120, 16 bytes long.
Data: <xE-¢æ > 78 45 2D A2 E6 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001E6A22D29A0, 16 bytes long.
Data: <PE-¢æ > 50 45 2D A2 E6 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001E6A22D2360, 16 bytes long.
Data: <(E-¢æ > 28 45 2D A2 E6 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001E6A22D2EF0, 16 bytes long.
Data: < E-¢æ > 00 45 2D A2 E6 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001E6A22D2E50, 16 bytes long.
Data: <ØD-¢æ > D8 44 2D A2 E6 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001E6A22D2AE0, 16 bytes long.
Data: <°D-¢æ > B0 44 2D A2 E6 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001E6A22D2C20, 16 bytes long.
Data: <àÙ,¢æ > E0 D9 2C A2 E6 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001E6A22CD9E0, 40 bytes long.
Data: < ,-¢æ `Pç£æ > 20 2C 2D A2 E6 01 00 00 60 50 E7 A3 E6 01 00 00
{255} normal block at 0x000001E6A22D2E00, 16 bytes long.
Data: < D-¢æ > 90 44 2D A2 E6 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001E6A22D2F90, 16 bytes long.
Data: <hD-¢æ > 68 44 2D A2 E6 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001E6A22CBB90, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{252} normal block at 0x000001E6A22D2B30, 16 bytes long.
Data: <@D-¢æ > 40 44 2D A2 E6 01 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x000001E6A22D4440, 992 bytes long.
Data: <0+-¢æ »,¢æ > 30 2B 2D A2 E6 01 00 00 90 BB 2C A2 E6 01 00 00
{87} normal block at 0x000001E6A22CC310, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{86} normal block at 0x000001E6A22C7670, 16 bytes long.
Data: <ðÕ,¢æ > F0 D5 2C A2 E6 01 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x000001E6A22CD5F0, 40 bytes long.
Data: <pv,¢æ Ã,¢æ > 70 76 2C A2 E6 01 00 00 10 C3 2C A2 E6 01 00 00
{64} normal block at 0x000001E6A22C7620, 16 bytes long.
Data: < êü3÷ > 80 EA FC 33 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001E6A22C6EF0, 16 bytes long.
Data: <@éü3÷ > 40 E9 FC 33 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001E6A22C71C0, 16 bytes long.
Data: <øWù3÷ > F8 57 F9 33 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001E6A22C6E00, 16 bytes long.
Data: <ØWù3÷ > D8 57 F9 33 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001E6A22C7210, 16 bytes long.
Data: <P ù3÷ > 50 04 F9 33 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001E6A22C72B0, 16 bytes long.
Data: <0 ù3÷ > 30 04 F9 33 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001E6A22C77B0, 16 bytes long.
Data: <à ù3÷ > E0 02 F9 33 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001E6A22C6A90, 16 bytes long.
Data: < ù3÷ > 10 04 F9 33 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001E6A22C6C20, 16 bytes long.
Data: <p ù3÷ > 70 04 F9 33 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001E6A22C6EA0, 16 bytes long.
Data: < À÷3÷ > 18 C0 F7 33 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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