Task 38601032
| Name | BACE_A05_A36_r0_4-QUICO_ATM_GAFF2_NAGL_BACE-4-6-RND6739_0 |
| Workunit | 31555666 |
| Created | 9 Apr 2026, 9:41:22 UTC |
| Sent | 9 Apr 2026, 9:41:25 UTC |
| Report deadline | 14 Apr 2026, 9:41:25 UTC |
| Received | 9 Apr 2026, 23:23:24 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 649650 |
| Run time | 6 hours 36 min 22 sec |
| CPU time | 5 hours 52 min 8 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 29,154.93 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 627.67 MB |
| Peak swap size | 12.85 GB |
| Peak disk usage | 3.04 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
11:28:21 (2400): wrapper (7.9.26016): starting
11:28:21 (2400): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A36_0.pdb
QB_A05_A36_0.xml
QB_A05_A36.inpcrd
QB_A05_A36_input.yaml
QB_A05_A36.pdb
QB_A05_A36.prmtop
QB_A05_A36_sys.xml
run.bat
run.sh
11:28:22 (2400): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:28:22 (2400): 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
18:03:56 (2400): C:/Windows/system32/cmd.exe exited; CPU time 21128.234375
18:03:56 (2400): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 294139089 bytes.
Dumping objects ->
{3835566} normal block at 0x0000022427CF5930, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835555} normal block at 0x0000022427CF5B60, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835544} normal block at 0x0000022427CF58C0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835533} normal block at 0x0000022427CF57E0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835522} normal block at 0x0000022427CF5850, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835491} normal block at 0x0000022429A3C3E0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835480} normal block at 0x0000022427CF61A0, 235 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) : {3835477} normal block at 0x0000022427CEF510, 8 bytes long.
Data: < )($ > 00 00 29 28 24 02 00 00
{3834701} normal block at 0x0000022427CF5F10, 235 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 0x0000022427CEEB10, 8 bytes long.
Data: <0I©)$ > 30 49 A9 29 24 02 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000022427CE3650, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000022427CE1970, 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 0x0000022427CF6370, 16 bytes long.
Data: <( Ï'$ > 28 1A CF 27 24 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000022427CF6F50, 16 bytes long.
Data: < Ï'$ > 00 1A CF 27 24 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000022427CF29C0, 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 0x0000022427CF6320, 16 bytes long.
Data: <Ø Ï'$ > D8 19 CF 27 24 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000022427CF6EB0, 16 bytes long.
Data: <° Ï'$ > B0 19 CF 27 24 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000022427CF7270, 16 bytes long.
Data: < Ï'$ > 88 19 CF 27 24 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000022427CF71D0, 16 bytes long.
Data: <` Ï'$ > 60 19 CF 27 24 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000022427CE2B50, 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 0x0000022427CF6A50, 16 bytes long.
Data: <¨ Î'$ > A8 1B CE 27 24 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000022427CF20C0, 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 0x0000022427CF7180, 16 bytes long.
Data: < Î'$ > 80 1B CE 27 24 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000022427CF6500, 16 bytes long.
Data: <X Î'$ > 58 1B CE 27 24 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000022427CF6F00, 16 bytes long.
Data: <0 Î'$ > 30 1B CE 27 24 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000022427CF69B0, 16 bytes long.
Data: < Î'$ > 08 1B CE 27 24 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000022427CF65A0, 16 bytes long.
Data: <à Î'$ > E0 1A CE 27 24 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000022427CF6780, 16 bytes long.
Data: <¸ Î'$ > B8 1A CE 27 24 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000022427CF1D60, 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 0x0000022427CF6730, 16 bytes long.
Data: < Î'$ > 90 1A CE 27 24 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000022427CE1A90, 320 bytes long.
Data: <0gÏ'$ ` Ï'$ > 30 67 CF 27 24 02 00 00 60 1D CF 27 24 02 00 00
{272} normal block at 0x0000022427CF6E60, 16 bytes long.
Data: <@ Ï'$ > 40 19 CF 27 24 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000022427CF6960, 16 bytes long.
Data: < Ï'$ > 18 19 CF 27 24 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000022427CF1D00, 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 0x0000022427CF70E0, 16 bytes long.
Data: <ð Ï'$ > F0 18 CF 27 24 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000022427CF27E0, 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 0x0000022427CF6DC0, 16 bytes long.
Data: <8 Ï'$ > 38 18 CF 27 24 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000022427CF6FF0, 16 bytes long.
Data: < Ï'$ > 10 18 CF 27 24 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000022427CF6D70, 16 bytes long.
Data: <è Ï'$ > E8 17 CF 27 24 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000022427CF7090, 16 bytes long.
Data: <À Ï'$ > C0 17 CF 27 24 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000022427CF7040, 16 bytes long.
Data: < Ï'$ > 98 17 CF 27 24 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000022427CF6A00, 16 bytes long.
Data: <p Ï'$ > 70 17 CF 27 24 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000022427CF7130, 16 bytes long.
Data: <À+Î'$ > C0 2B CE 27 24 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000022427CE2BC0, 40 bytes long.
Data: <0qÏ'$ àã)$ > 30 71 CF 27 24 02 00 00 E0 C3 A3 29 24 02 00 00
{258} normal block at 0x0000022427CF6910, 16 bytes long.
Data: <P Ï'$ > 50 17 CF 27 24 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000022427CF64B0, 16 bytes long.
Data: <( Ï'$ > 28 17 CF 27 24 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000022427CF28A0, 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 0x0000022427CF6820, 16 bytes long.
Data: < Ï'$ > 00 17 CF 27 24 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000022427CF1700, 992 bytes long.
Data: < hÏ'$  (Ï'$ > 20 68 CF 27 24 02 00 00 A0 28 CF 27 24 02 00 00
{90} normal block at 0x0000022427CF2960, 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 0x0000022427CEF5B0, 16 bytes long.
Data: <P¾Í'$ > 50 BE CD 27 24 02 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x0000022427CDBE50, 40 bytes long.
Data: <°õÎ'$ `)Ï'$ > B0 F5 CE 27 24 02 00 00 60 29 CF 27 24 02 00 00
{67} normal block at 0x0000022427CEF150, 16 bytes long.
Data: < ê ñ÷ > 80 EA 10 F1 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000022427CEEE30, 16 bytes long.
Data: <@é ñ÷ > 40 E9 10 F1 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000022427CEF330, 16 bytes long.
Data: <øW ñ÷ > F8 57 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000022427CEECF0, 16 bytes long.
Data: <ØW ñ÷ > D8 57 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000022427CEEED0, 16 bytes long.
Data: <P ñ÷ > 50 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000022427CEEC00, 16 bytes long.
Data: <0 ñ÷ > 30 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000022427CEF060, 16 bytes long.
Data: <à ñ÷ > E0 02 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000022427CEE750, 16 bytes long.
Data: < ñ÷ > 10 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000022427CEF1F0, 16 bytes long.
Data: <p ñ÷ > 70 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000022427CEF560, 16 bytes long.
Data: < À ñ÷ > 18 C0 0B F1 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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