Task 38617132
| Name | hif2a_2_A39_A21_r0_3-QUICO_ATM_OpenFF_NAGL_hif2a_2-1-6-RND0602_0 |
| Workunit | 31568858 |
| Created | 18 Apr 2026, 1:54:32 UTC |
| Sent | 18 Apr 2026, 1:54:34 UTC |
| Report deadline | 23 Apr 2026, 1:54:34 UTC |
| Received | 19 Apr 2026, 5:05:59 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 635638 |
| Run time | 5 hours 5 min 40 sec |
| CPU time | 4 hours 36 min 4 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 52,383.62 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 502.42 MB |
| Peak swap size | 9.85 GB |
| Peak disk usage | 2.90 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
01:00:48 (30552): wrapper (7.9.26016): starting
01:00:48 (30552): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A21_0.pdb
QB_A39_A21_0.xml
QB_A39_A21.inpcrd
QB_A39_A21_input.yaml
QB_A39_A21.pdb
QB_A39_A21.prmtop
QB_A39_A21_sys.xml
run.bat
run.sh
01:00:50 (30552): Library/usr/bin/tar.exe exited; CPU time 0.078125
01:00:50 (30552): 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\5\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\5\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
06:05:38 (30552): C:/Windows/system32/cmd.exe exited; CPU time 16564.890625
06:05:38 (30552): 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: 323369607 bytes.
Dumping objects ->
{3835723} normal block at 0x0000023139BC8160, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835712} normal block at 0x0000023139BC84E0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835701} normal block at 0x0000023139BC7830, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835690} normal block at 0x0000023139BC7A60, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835679} normal block at 0x0000023139BC77C0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835648} normal block at 0x0000023139BD3E40, 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) : {3835635} normal block at 0x0000023137ACDFD0, 8 bytes long.
Data: < 71 > 00 00 A7 37 31 02 00 00
{3834081} normal block at 0x0000023137ACD440, 8 bytes long.
Data: < 71 > 10 D9 AB 37 31 02 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000023137AC14E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x0000023137AC1C10, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{302} normal block at 0x0000023137AD5E10, 16 bytes long.
Data: <xi 71 > 78 69 AD 37 31 02 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x0000023137AD5CD0, 16 bytes long.
Data: <Pi 71 > 50 69 AD 37 31 02 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x0000023137ACFCF0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{299} normal block at 0x0000023137AD5B90, 16 bytes long.
Data: <(i 71 > 28 69 AD 37 31 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000023137AD57D0, 16 bytes long.
Data: < i 71 > 00 69 AD 37 31 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000023137AD6090, 16 bytes long.
Data: < h 71 > D8 68 AD 37 31 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000023137AD5780, 16 bytes long.
Data: < h 71 > B0 68 AD 37 31 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000023137AD3E30, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{294} normal block at 0x0000023137AD65E0, 16 bytes long.
Data: < 71 > A8 B6 AB 37 31 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000023137AD0050, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{292} normal block at 0x0000023137AD5AF0, 16 bytes long.
Data: < 71 > 80 B6 AB 37 31 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000023137AD6590, 16 bytes long.
Data: <X 71 > 58 B6 AB 37 31 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000023137AD5A50, 16 bytes long.
Data: <0 71 > 30 B6 AB 37 31 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000023137AD5FF0, 16 bytes long.
Data: < 71 > 08 B6 AB 37 31 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000023137AD6540, 16 bytes long.
Data: < 71 > E0 B5 AB 37 31 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000023137AD5F50, 16 bytes long.
Data: < 71 > B8 B5 AB 37 31 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000023137ACFE10, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{284} normal block at 0x0000023137AD64F0, 16 bytes long.
Data: < 71 > 90 B5 AB 37 31 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000023137ABB590, 320 bytes long.
Data: < d 71 71 > F0 64 AD 37 31 02 00 00 10 FE AC 37 31 02 00 00
{282} normal block at 0x0000023137AD5EB0, 16 bytes long.
Data: < h 71 > 90 68 AD 37 31 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000023137AD64A0, 16 bytes long.
Data: <hh 71 > 68 68 AD 37 31 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000023137AD0350, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{279} normal block at 0x0000023137AD6450, 16 bytes long.
Data: <@h 71 > 40 68 AD 37 31 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000023137AD0410, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{277} normal block at 0x0000023137AD59B0, 16 bytes long.
Data: < g 71 > 88 67 AD 37 31 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000023137AD5DC0, 16 bytes long.
Data: <`g 71 > 60 67 AD 37 31 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000023137AD56E0, 16 bytes long.
Data: <8g 71 > 38 67 AD 37 31 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000023137AD5FA0, 16 bytes long.
Data: < g 71 > 10 67 AD 37 31 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000023137AD5C80, 16 bytes long.
Data: < f 71 > E8 66 AD 37 31 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000023137AD5A00, 16 bytes long.
Data: < f 71 > C0 66 AD 37 31 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000023137AD58C0, 16 bytes long.
Data: <@A 71 > 40 41 AD 37 31 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000023137AD4140, 40 bytes long.
Data: < X 71 @> 91 > C0 58 AD 37 31 02 00 00 40 3E BD 39 31 02 00 00
{268} normal block at 0x0000023137AD5C30, 16 bytes long.
Data: < f 71 > A0 66 AD 37 31 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000023137AD5730, 16 bytes long.
Data: <xf 71 > 78 66 AD 37 31 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000023137AD0530, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{265} normal block at 0x0000023137AD6310, 16 bytes long.
Data: <Pf 71 > 50 66 AD 37 31 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000023137AD6650, 992 bytes long.
Data: < c 71 0 71 > 10 63 AD 37 31 02 00 00 30 05 AD 37 31 02 00 00
{100} normal block at 0x0000023137AD04D0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{99} normal block at 0x0000023137ACD3F0, 16 bytes long.
Data: < < 71 > 00 3C AD 37 31 02 00 00 00 00 00 00 00 00 00 00
{98} normal block at 0x0000023137AD3C00, 40 bytes long.
Data: < 71 71 > F0 D3 AC 37 31 02 00 00 D0 04 AD 37 31 02 00 00
{75} normal block at 0x0000023137ACD7B0, 16 bytes long.
Data: < > 80 EA C2 D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x0000023137ACD800, 16 bytes long.
Data: <@ > 40 E9 C2 D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000023137ACE200, 16 bytes long.
Data: < W > F8 57 BF D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000023137ACDCB0, 16 bytes long.
Data: < W > D8 57 BF D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000023137ACE2F0, 16 bytes long.
Data: <P > 50 04 BF D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000023137ACD990, 16 bytes long.
Data: <0 > 30 04 BF D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000023137ACDD50, 16 bytes long.
Data: < > E0 02 BF D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000023137ACDC60, 16 bytes long.
Data: < > 10 04 BF D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000023137ACDE40, 16 bytes long.
Data: <p > 70 04 BF D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000023137ACD710, 16 bytes long.
Data: < > 18 C0 BD D5 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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