Task 38624529
| Name | hif2a_2_A26_A11_r0_4-QUICO_ATM_OpenFF_NAGL_hif2a_2-1-6-RND2896_0 |
| Workunit | 31574892 |
| Created | 23 Apr 2026, 3:39:01 UTC |
| Sent | 23 Apr 2026, 3:39:03 UTC |
| Report deadline | 28 Apr 2026, 3:39:03 UTC |
| Received | 23 Apr 2026, 16:54:57 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 622440 |
| Run time | 3 hours 10 min 5 sec |
| CPU time | 2 hours 55 min 4 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 20,672.39 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 448.36 MB |
| Peak swap size | 8.01 GB |
| Peak disk usage | 2.90 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
15:45:47 (34496): wrapper (7.9.26016): starting
15:45:47 (34496): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A11_0.pdb
QB_A26_A11_0.xml
QB_A26_A11.inpcrd
QB_A26_A11_input.yaml
QB_A26_A11.pdb
QB_A26_A11.prmtop
QB_A26_A11_sys.xml
run.bat
run.sh
15:45:48 (34496): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:45:48 (34496): 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\1\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\1\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
18:54:51 (34496): C:/Windows/system32/cmd.exe exited; CPU time 10504.000000
18:54:51 (34496): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 209608631 bytes.
Dumping objects ->
{3835342} normal block at 0x000001B5D59C8B00, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835331} normal block at 0x000001B5D59C8A20, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835320} normal block at 0x000001B5D59C8FD0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835309} normal block at 0x000001B5D59C8EF0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835298} normal block at 0x000001B5D3CA4A10, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835267} normal block at 0x000001B5D59D5300, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835256} normal block at 0x000001B5D59ED480, 100 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) : {3835253} normal block at 0x000001B5D3C9D8A0, 8 bytes long.
Data: < ÆÓµ > 00 00 C6 D3 B5 01 00 00
{3834590} normal block at 0x000001B5D59EC620, 100 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833953} normal block at 0x000001B5D3C9D5D0, 8 bytes long.
Data: <P×ÈÓµ > 50 D7 C8 D3 B5 01 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001B5D3C91680, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001B5D3C92140, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x000001B5D3CA5FC0, 16 bytes long.
Data: <¸gÊÓµ > B8 67 CA D3 B5 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001B5D3CA6240, 16 bytes long.
Data: < gÊÓµ > 90 67 CA D3 B5 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001B5D3CA1780, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{289} normal block at 0x000001B5D3CA6100, 16 bytes long.
Data: <hgÊÓµ > 68 67 CA D3 B5 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001B5D3CA5520, 16 bytes long.
Data: <@gÊÓµ > 40 67 CA D3 B5 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001B5D3CA5F70, 16 bytes long.
Data: < gÊÓµ > 18 67 CA D3 B5 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001B5D3CA60B0, 16 bytes long.
Data: <ðfÊÓµ > F0 66 CA D3 B5 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001B5D3CA4D20, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x000001B5D3CA5E30, 16 bytes long.
Data: < ÉÓµ > 88 07 C9 D3 B5 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001B5D3CA15A0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x000001B5D3CA5E80, 16 bytes long.
Data: <` ÉÓµ > 60 07 C9 D3 B5 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001B5D3CA5CF0, 16 bytes long.
Data: <8 ÉÓµ > 38 07 C9 D3 B5 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001B5D3CA5B60, 16 bytes long.
Data: < ÉÓµ > 10 07 C9 D3 B5 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001B5D3CA5CA0, 16 bytes long.
Data: <è ÉÓµ > E8 06 C9 D3 B5 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001B5D3CA6380, 16 bytes long.
Data: <À ÉÓµ > C0 06 C9 D3 B5 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001B5D3CA5750, 16 bytes long.
Data: < ÉÓµ > 98 06 C9 D3 B5 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001B5D3CA0A60, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x000001B5D3CA5C00, 16 bytes long.
Data: <p ÉÓµ > 70 06 C9 D3 B5 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001B5D3C90670, 320 bytes long.
Data: < \ÊÓµ ` ÊÓµ > 00 5C CA D3 B5 01 00 00 60 0A CA D3 B5 01 00 00
{272} normal block at 0x000001B5D3CA5700, 16 bytes long.
Data: <ÐfÊÓµ > D0 66 CA D3 B5 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001B5D3CA54D0, 16 bytes long.
Data: <¨fÊÓµ > A8 66 CA D3 B5 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001B5D3CA0D60, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x000001B5D3CA6060, 16 bytes long.
Data: < fÊÓµ > 80 66 CA D3 B5 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001B5D3CA1000, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x000001B5D3CA5F20, 16 bytes long.
Data: <ÈeÊÓµ > C8 65 CA D3 B5 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001B5D3CA5ED0, 16 bytes long.
Data: < eÊÓµ > A0 65 CA D3 B5 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001B5D3CA6010, 16 bytes long.
Data: <xeÊÓµ > 78 65 CA D3 B5 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001B5D3CA5B10, 16 bytes long.
Data: <PeÊÓµ > 50 65 CA D3 B5 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001B5D3CA62E0, 16 bytes long.
Data: <(eÊÓµ > 28 65 CA D3 B5 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001B5D3CA5AC0, 16 bytes long.
Data: < eÊÓµ > 00 65 CA D3 B5 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001B5D3CA55C0, 16 bytes long.
Data: <ðJÊÓµ > F0 4A CA D3 B5 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001B5D3CA4AF0, 40 bytes long.
Data: <ÀUÊÓµ S Õµ > C0 55 CA D3 B5 01 00 00 00 53 9D D5 B5 01 00 00
{258} normal block at 0x000001B5D3CA5BB0, 16 bytes long.
Data: <àdÊÓµ > E0 64 CA D3 B5 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001B5D3CA59D0, 16 bytes long.
Data: <¸dÊÓµ > B8 64 CA D3 B5 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001B5D3CA11E0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x000001B5D3CA61F0, 16 bytes long.
Data: < dÊÓµ > 90 64 CA D3 B5 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001B5D3CA6490, 992 bytes long.
Data: <ðaÊÓµ à ÊÓµ > F0 61 CA D3 B5 01 00 00 E0 11 CA D3 B5 01 00 00
{90} normal block at 0x000001B5D3CA0FA0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x000001B5D3C9DDA0, 16 bytes long.
Data: <°LÊÓµ > B0 4C CA D3 B5 01 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x000001B5D3CA4CB0, 40 bytes long.
Data: < ÝÉÓµ   ÊÓµ > A0 DD C9 D3 B5 01 00 00 A0 0F CA D3 B5 01 00 00
{67} normal block at 0x000001B5D3C9D350, 16 bytes long.
Data: < êþ ö > 80 EA FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001B5D3C9D2B0, 16 bytes long.
Data: <@éþ ö > 40 E9 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001B5D3C9D080, 16 bytes long.
Data: <øWû ö > F8 57 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001B5D3C9D490, 16 bytes long.
Data: <ØWû ö > D8 57 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001B5D3C9DFD0, 16 bytes long.
Data: <P û ö > 50 04 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001B5D3C9DD00, 16 bytes long.
Data: <0 û ö > 30 04 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001B5D3C9D260, 16 bytes long.
Data: <à û ö > E0 02 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001B5D3C9DA30, 16 bytes long.
Data: < û ö > 10 04 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001B5D3C9D3A0, 16 bytes long.
Data: <p û ö > 70 04 FB 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001B5D3C9D620, 16 bytes long.
Data: < Àù ö > 18 C0 F9 1A F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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