Task 38603703
| Name | BACE_A31_A06_r0_3-QUICO_ATM_GAFF2_NAGL_BACE-5-6-RND3120_0 |
| Workunit | 31557929 |
| Created | 11 Apr 2026, 1:00:22 UTC |
| Sent | 11 Apr 2026, 1:00:23 UTC |
| Report deadline | 16 Apr 2026, 1:00:23 UTC |
| Received | 11 Apr 2026, 13:00:34 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651233 |
| Run time | 10 hours 31 min 11 sec |
| CPU time | 10 hours 31 min 11 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 2,990.01 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 596.65 MB |
| Peak swap size | 6.63 GB |
| Peak disk usage | 3.04 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:02:42 (20856): wrapper (7.9.26016): starting
10:02:42 (20856): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A06_0.pdb
QB_A31_A06_0.xml
QB_A31_A06.inpcrd
QB_A31_A06_input.yaml
QB_A31_A06.pdb
QB_A31_A06.prmtop
QB_A31_A06_sys.xml
run.bat
run.sh
10:02:43 (20856): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:02:43 (20856): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835200} normal block at 0x000001D4FCA5D430, 8 bytes long.
Data: < > 00 00 A2 FC D4 01 00 00
..\lib\diagnostics_win.cpp(417) : {3834056} normal block at 0x000001D4FCA4D670, 1080 bytes long.
Data: <X# L > 58 23 00 00 CD CD CD CD 4C 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001D4FCA50920, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
19:22:03 (7380): wrapper (7.9.26016): starting
19:22:03 (7380): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ƒTƒuƒfƒBƒŒƒNƒgƒŠ‚Ü‚½‚̓tƒ@ƒCƒ‹ C:\ProgramData\BOINC\slots\0\tmp ‚ÍŠù‚É‘¶Ý‚µ‚Ü‚·B
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
21:58:43 (7380): C:/Windows/system32/cmd.exe exited; CPU time 9452.125000
21:58:43 (7380): 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: 127708708 bytes.
Dumping objects ->
{1537} normal block at 0x00000152F5A34D00, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1526} normal block at 0x00000152F5A34C90, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1515} normal block at 0x00000152F5A348A0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1504} normal block at 0x00000152F5A34BB0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1493} normal block at 0x00000152F5A346E0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1462} normal block at 0x00000152F5A20710, 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) : {1449} normal block at 0x00000152F5A35D50, 8 bytes long.
Data: < R > 00 00 E7 F5 52 01 00 00
{306} normal block at 0x00000152F5A35A30, 8 bytes long.
Data: < e R > F0 65 A3 F5 52 01 00 00
{297} normal block at 0x00000152F5A21EB0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x00000152F5A35800, 16 bytes long.
Data: < d R > F8 64 A3 F5 52 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000152F5A35B70, 16 bytes long.
Data: < d R > D0 64 A3 F5 52 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000152F5A30DA0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x00000152F5A35530, 16 bytes long.
Data: < d R > A8 64 A3 F5 52 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000152F5A35260, 16 bytes long.
Data: < d R > 80 64 A3 F5 52 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000152F5A35CB0, 16 bytes long.
Data: <Xd R > 58 64 A3 F5 52 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000152F5A35FD0, 16 bytes long.
Data: <0d R > 30 64 A3 F5 52 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000152F5A34A60, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x00000152F5A359E0, 16 bytes long.
Data: < R > A8 06 A2 F5 52 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000152F5A313A0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x00000152F5A35210, 16 bytes long.
Data: < R > 80 06 A2 F5 52 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000152F5A35E90, 16 bytes long.
Data: <X R > 58 06 A2 F5 52 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000152F5A35990, 16 bytes long.
Data: <0 R > 30 06 A2 F5 52 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000152F5A35F80, 16 bytes long.
Data: < R > 08 06 A2 F5 52 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000152F5A35B20, 16 bytes long.
Data: < R > E0 05 A2 F5 52 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000152F5A36160, 16 bytes long.
Data: < R > B8 05 A2 F5 52 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000152F5A30800, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x00000152F5A356C0, 16 bytes long.
Data: < R > 90 05 A2 F5 52 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000152F5A20590, 320 bytes long.
Data: < V R R > C0 56 A3 F5 52 01 00 00 00 08 A3 F5 52 01 00 00
{276} normal block at 0x00000152F5A36070, 16 bytes long.
Data: < d R > 10 64 A3 F5 52 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000152F5A353F0, 16 bytes long.
Data: < c R > E8 63 A3 F5 52 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000152F5A30D40, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x00000152F5A35440, 16 bytes long.
Data: < c R > C0 63 A3 F5 52 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000152F5A30FE0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x00000152F5A360C0, 16 bytes long.
Data: < c R > 08 63 A3 F5 52 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000152F5A35C60, 16 bytes long.
Data: < b R > E0 62 A3 F5 52 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000152F5A357B0, 16 bytes long.
Data: < b R > B8 62 A3 F5 52 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000152F5A35710, 16 bytes long.
Data: < b R > 90 62 A3 F5 52 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000152F5A35620, 16 bytes long.
Data: <hb R > 68 62 A3 F5 52 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000152F5A35A80, 16 bytes long.
Data: <@b R > 40 62 A3 F5 52 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000152F5A36020, 16 bytes long.
Data: < L R > 20 4C A3 F5 52 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000152F5A34C20, 40 bytes long.
Data: < ` R R > 20 60 A3 F5 52 01 00 00 10 07 A2 F5 52 01 00 00
{262} normal block at 0x00000152F5A355D0, 16 bytes long.
Data: < b R > 20 62 A3 F5 52 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000152F5A35760, 16 bytes long.
Data: < a R > F8 61 A3 F5 52 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000152F5A30CE0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x00000152F5A35BC0, 16 bytes long.
Data: < a R > D0 61 A3 F5 52 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000152F5A361D0, 992 bytes long.
Data: < [ R R > C0 5B A3 F5 52 01 00 00 E0 0C A3 F5 52 01 00 00
{94} normal block at 0x00000152F5A31580, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x00000152F5A2D3E0, 16 bytes long.
Data: < I R > 10 49 A3 F5 52 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x00000152F5A34910, 40 bytes long.
Data: < R R > E0 D3 A2 F5 52 01 00 00 80 15 A3 F5 52 01 00 00
{69} normal block at 0x00000152F5A2D8E0, 16 bytes long.
Data: < . > 80 EA 09 2E F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000152F5A2DA20, 16 bytes long.
Data: <@ . > 40 E9 09 2E F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000152F5A2DC50, 16 bytes long.
Data: < W . > F8 57 06 2E F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000152F5A2D9D0, 16 bytes long.
Data: < W . > D8 57 06 2E F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000152F5A2DE80, 16 bytes long.
Data: <P . > 50 04 06 2E F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000152F5A2DD40, 16 bytes long.
Data: <0 . > 30 04 06 2E F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000152F5A2D570, 16 bytes long.
Data: < . > E0 02 06 2E F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000152F5A2DCF0, 16 bytes long.
Data: < . > 10 04 06 2E F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000152F5A2DCA0, 16 bytes long.
Data: <p . > 70 04 06 2E F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000152F5A2DBB0, 16 bytes long.
Data: < . > 18 C0 04 2E F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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