Task 38597693
| Name | BACE_A32_A11_r0_1-QUICO_ATM_GAFF2_NAGL_BACE-0-6-RND7818_1 |
| Workunit | 31552876 |
| Created | 8 Apr 2026, 7:57:43 UTC |
| Sent | 8 Apr 2026, 8:22:41 UTC |
| Report deadline | 13 Apr 2026, 8:22:41 UTC |
| Received | 8 Apr 2026, 12:36:20 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 603318 |
| Run time | 3 hours 53 min 31 sec |
| CPU time | 3 hours 53 min 31 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 21,735.23 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 672.81 MB |
| Peak swap size | 12.85 GB |
| Peak disk usage | 2.98 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
04:23:37 (61684): wrapper (7.9.26016): starting
04:23:37 (61684): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A11_0.pdb
QB_A32_A11_0.xml
QB_A32_A11.inpcrd
QB_A32_A11_input.yaml
QB_A32_A11.pdb
QB_A32_A11.prmtop
QB_A32_A11_sys.xml
run.bat
run.sh
04:23:38 (61684): Library/usr/bin/tar.exe exited; CPU time 0.015625
04:23:38 (61684): 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) : {3835139} normal block at 0x000001E9B687D560, 8 bytes long.
Data: < > 00 00 85 B6 E9 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000001E9B8699720, 1080 bytes long.
Data: < > E0 CF 00 00 CD CD CD CD B4 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001E9B688C500, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
06:33:04 (9168): wrapper (7.9.26016): starting
06:33:04 (9168): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1486} normal block at 0x000001F846DA5740, 8 bytes long.
Data: < 2G > 00 00 32 47 F8 01 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x000001F846DA6760, 1080 bytes long.
Data: << > 3C 99 00 00 CD CD CD CD 8C 01 00 00 00 00 00 00
Object dump complete.
06:38:14 (9592): wrapper (7.9.26016): starting
06:38:14 (9592): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
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
08:35:34 (9592): C:/Windows/system32/cmd.exe exited; CPU time 7291.312500
08:35:34 (9592): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 141788833 bytes.
Dumping objects ->
{1575} normal block at 0x00000262636846C0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1564} normal block at 0x0000026263684CE0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1553} normal block at 0x0000026263684C70, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1542} normal block at 0x0000026263684C00, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1531} normal block at 0x00000262636847A0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1500} normal block at 0x000002626366FE20, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1489} normal block at 0x000002626366B4E0, 85 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) : {1486} normal block at 0x00000262636856A0, 8 bytes long.
Data: < bcb > 00 00 62 63 62 02 00 00
{884} normal block at 0x000002626366FD80, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{304} normal block at 0x00000262636860F0, 8 bytes long.
Data: < ehcb > D0 65 68 63 62 02 00 00
{295} normal block at 0x000002626366EF70, 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 0x0000026263685880, 16 bytes long.
Data: < dhcb > D8 64 68 63 62 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000026263685CE0, 16 bytes long.
Data: < dhcb > B0 64 68 63 62 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000262636810E0, 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 0x0000026263685C40, 16 bytes long.
Data: < dhcb > 88 64 68 63 62 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000026263685330, 16 bytes long.
Data: <`dhcb > 60 64 68 63 62 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000026263685470, 16 bytes long.
Data: <8dhcb > 38 64 68 63 62 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000026263685BA0, 16 bytes long.
Data: < dhcb > 10 64 68 63 62 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000026263684B90, 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 0x0000026263685650, 16 bytes long.
Data: < gcb > 88 14 67 63 62 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000262636806C0, 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 0x0000026263685B50, 16 bytes long.
Data: <` gcb > 60 14 67 63 62 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000026263685AB0, 16 bytes long.
Data: <8 gcb > 38 14 67 63 62 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000026263685C90, 16 bytes long.
Data: < gcb > 10 14 67 63 62 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000026263685B00, 16 bytes long.
Data: < gcb > E8 13 67 63 62 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000026263685A60, 16 bytes long.
Data: < gcb > C0 13 67 63 62 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000026263685830, 16 bytes long.
Data: < gcb > 98 13 67 63 62 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000026263680780, 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 0x0000026263685790, 16 bytes long.
Data: <p gcb > 70 13 67 63 62 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000026263671370, 320 bytes long.
Data: < Whcb hcb > 90 57 68 63 62 02 00 00 80 07 68 63 62 02 00 00
{274} normal block at 0x0000026263685A10, 16 bytes long.
Data: < chcb > F0 63 68 63 62 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000026263686050, 16 bytes long.
Data: < chcb > C8 63 68 63 62 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000026263680F60, 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 0x00000262636856F0, 16 bytes long.
Data: < chcb > A0 63 68 63 62 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000026263681440, 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 0x00000262636852E0, 16 bytes long.
Data: < bhcb > E8 62 68 63 62 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000026263685D80, 16 bytes long.
Data: < bhcb > C0 62 68 63 62 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000262636860A0, 16 bytes long.
Data: < bhcb > 98 62 68 63 62 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000026263685240, 16 bytes long.
Data: <pbhcb > 70 62 68 63 62 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000262636851F0, 16 bytes long.
Data: <Hbhcb > 48 62 68 63 62 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000026263685290, 16 bytes long.
Data: < bhcb > 20 62 68 63 62 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000026263685600, 16 bytes long.
Data: <0Ghcb > 30 47 68 63 62 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000026263684730, 40 bytes long.
Data: < Vhcb fcb > 00 56 68 63 62 02 00 00 20 FE 66 63 62 02 00 00
{260} normal block at 0x0000026263685F60, 16 bytes long.
Data: < bhcb > 00 62 68 63 62 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000262636853D0, 16 bytes long.
Data: < ahcb > D8 61 68 63 62 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000026263681020, 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 0x0000026263685EC0, 16 bytes long.
Data: < ahcb > B0 61 68 63 62 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000262636861B0, 992 bytes long.
Data: < ^hcb hcb > C0 5E 68 63 62 02 00 00 20 10 68 63 62 02 00 00
{92} normal block at 0x00000262636812C0, 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 0x000002626367A500, 16 bytes long.
Data: < hcb > D0 05 68 63 62 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x00000262636805D0, 40 bytes long.
Data: < gcb hcb > 00 A5 67 63 62 02 00 00 C0 12 68 63 62 02 00 00
{69} normal block at 0x000002626367B180, 16 bytes long.
Data: < 2! > 80 EA 32 21 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002626367B270, 16 bytes long.
Data: <@ 2! > 40 E9 32 21 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002626367A7D0, 16 bytes long.
Data: < W/! > F8 57 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002626367AE10, 16 bytes long.
Data: < W/! > D8 57 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002626367AC80, 16 bytes long.
Data: <P /! > 50 04 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002626367AF50, 16 bytes long.
Data: <0 /! > 30 04 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002626367AA50, 16 bytes long.
Data: < /! > E0 02 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002626367A4B0, 16 bytes long.
Data: < /! > 10 04 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002626367A5F0, 16 bytes long.
Data: <p /! > 70 04 2F 21 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002626367AD70, 16 bytes long.
Data: < -! > 18 C0 2D 21 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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