Task 38638495
| Name | p38_3_A05_A34_r0_3-QUICO_ATM_OpenFF_NAGL_p38_3-2-6-RND6072_0 |
| Workunit | 31586280 |
| Created | 30 Apr 2026, 6:46:58 UTC |
| Sent | 30 Apr 2026, 6:47:15 UTC |
| Report deadline | 5 May 2026, 6:47:15 UTC |
| Received | 30 Apr 2026, 16:06:47 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 613742 |
| Run time | 4 hours 0 min 3 sec |
| CPU time | 3 hours 59 min 39 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 33,171.51 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 695.61 MB |
| Peak swap size | 5.46 GB |
| Peak disk usage | 3.08 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
15:06:13 (4340): wrapper (7.9.26016): starting
15:06:13 (4340): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A34_0.pdb
QB_A05_A34_0.xml
QB_A05_A34.inpcrd
QB_A05_A34_input.yaml
QB_A05_A34.pdb
QB_A05_A34.prmtop
QB_A05_A34_sys.xml
run.bat
run.sh
15:06:14 (4340): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:06:14 (4340): 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\9\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\9\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
19:05:33 (4340): C:/Windows/system32/cmd.exe exited; CPU time 14379.078125
19:05:33 (4340): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 189522457 bytes.
Dumping objects ->
{3835233} normal block at 0x0000023BCE281020, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835222} normal block at 0x0000023BCE2814F0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835211} normal block at 0x0000023BCE2816B0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835200} normal block at 0x0000023BCE280ED0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835189} normal block at 0x0000023BCE280CA0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835158} normal block at 0x0000023BCE37AF40, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835147} normal block at 0x0000023BCC876B90, 140 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) : {3835144} normal block at 0x0000023BCC82B870, 8 bytes long.
Data: < {Ì; > 00 00 7B CC 3B 02 00 00
{3834542} normal block at 0x0000023BCC876E00, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833957} normal block at 0x0000023BCC82BB90, 8 bytes long.
Data: <@L Ì; > 40 4C 81 CC 3B 02 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000023BCC814520, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000023BCC816350, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x0000023BCC82B6E0, 16 bytes long.
Data: <È¿‚Ì; > C8 BF 82 CC 3B 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000023BCC82B5A0, 16 bytes long.
Data: < ¿‚Ì; > A0 BF 82 CC 3B 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000023BCC827C00, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x0000023BCC82B550, 16 bytes long.
Data: <x¿‚Ì; > 78 BF 82 CC 3B 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000023BCC82AF10, 16 bytes long.
Data: <P¿‚Ì; > 50 BF 82 CC 3B 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000023BCC82B960, 16 bytes long.
Data: <(¿‚Ì; > 28 BF 82 CC 3B 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000023BCC82B5F0, 16 bytes long.
Data: < ¿‚Ì; > 00 BF 82 CC 3B 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000023BCC826760, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x0000023BCC82B8C0, 16 bytes long.
Data: <ÈA Ì; > C8 41 81 CC 3B 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000023BCC827B40, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x0000023BCC82AEC0, 16 bytes long.
Data: < A Ì; > A0 41 81 CC 3B 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000023BCC82AE70, 16 bytes long.
Data: <xA Ì; > 78 41 81 CC 3B 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000023BCC82AF60, 16 bytes long.
Data: <PA Ì; > 50 41 81 CC 3B 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000023BCC82B500, 16 bytes long.
Data: <(A Ì; > 28 41 81 CC 3B 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000023BCC82AE20, 16 bytes long.
Data: < A Ì; > 00 41 81 CC 3B 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000023BCC82BA50, 16 bytes long.
Data: <Ø@ Ì; > D8 40 81 CC 3B 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000023BCC8272A0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x0000023BCC82B460, 16 bytes long.
Data: <°@ Ì; > B0 40 81 CC 3B 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000023BCC8140B0, 320 bytes long.
Data: <`´‚Ì;  r‚Ì; > 60 B4 82 CC 3B 02 00 00 A0 72 82 CC 3B 02 00 00
{274} normal block at 0x0000023BCC82BC30, 16 bytes long.
Data: <ྂÌ; > E0 BE 82 CC 3B 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000023BCC82B320, 16 bytes long.
Data: <¸¾‚Ì; > B8 BE 82 CC 3B 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000023BCC827660, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x0000023BCC82B2D0, 16 bytes long.
Data: < ¾‚Ì; > 90 BE 82 CC 3B 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000023BCC827600, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x0000023BCC82B410, 16 bytes long.
Data: <ؽ‚Ì; > D8 BD 82 CC 3B 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000023BCC82BBE0, 16 bytes long.
Data: <°½‚Ì; > B0 BD 82 CC 3B 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000023BCC82B3C0, 16 bytes long.
Data: < ½‚Ì; > 88 BD 82 CC 3B 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000023BCC82BB40, 16 bytes long.
Data: <`½‚Ì; > 60 BD 82 CC 3B 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000023BCC82AD80, 16 bytes long.
Data: <8½‚Ì; > 38 BD 82 CC 3B 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000023BCC82BAF0, 16 bytes long.
Data: < ½‚Ì; > 10 BD 82 CC 3B 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000023BCC82B230, 16 bytes long.
Data: <pj‚Ì; > 70 6A 82 CC 3B 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000023BCC826A70, 40 bytes long.
Data: <0²‚Ì; @¯7Î; > 30 B2 82 CC 3B 02 00 00 40 AF 37 CE 3B 02 00 00
{260} normal block at 0x0000023BCC82ACE0, 16 bytes long.
Data: <ð¼‚Ì; > F0 BC 82 CC 3B 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000023BCC82B690, 16 bytes long.
Data: <ȼ‚Ì; > C8 BC 82 CC 3B 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000023BCC827AE0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x0000023BCC82B050, 16 bytes long.
Data: < ¼‚Ì; > A0 BC 82 CC 3B 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000023BCC82BCA0, 992 bytes long.
Data: <P°‚Ì; àz‚Ì; > 50 B0 82 CC 3B 02 00 00 E0 7A 82 CC 3B 02 00 00
{92} normal block at 0x0000023BCC827A80, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x0000023BCC81F2A0, 16 bytes long.
Data: <ðf‚Ì; > F0 66 82 CC 3B 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x0000023BCC8266F0, 40 bytes long.
Data: < ò Ì; z‚Ì; > A0 F2 81 CC 3B 02 00 00 80 7A 82 CC 3B 02 00 00
{69} normal block at 0x0000023BCC81F5C0, 16 bytes long.
Data: < ê Á÷ > 80 EA 17 C1 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000023BCC81F160, 16 bytes long.
Data: <@é Á÷ > 40 E9 17 C1 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000023BCC81FB10, 16 bytes long.
Data: <øW Á÷ > F8 57 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000023BCC81F340, 16 bytes long.
Data: <ØW Á÷ > D8 57 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000023BCC81F110, 16 bytes long.
Data: <P Á÷ > 50 04 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000023BCC81F7A0, 16 bytes long.
Data: <0 Á÷ > 30 04 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000023BCC81FD40, 16 bytes long.
Data: <à Á÷ > E0 02 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000023BCC81F8E0, 16 bytes long.
Data: < Á÷ > 10 04 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000023BCC81F070, 16 bytes long.
Data: <p Á÷ > 70 04 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000023BCC81F520, 16 bytes long.
Data: < À Á÷ > 18 C0 12 C1 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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