Task 38599137
| Name | BACE_A14_A06_r0_4-QUICO_ATM_GAFF2_NAGL_BACE-2-6-RND0946_1 |
| Workunit | 31554101 |
| Created | 8 Apr 2026, 15:15:14 UTC |
| Sent | 8 Apr 2026, 15:15:16 UTC |
| Report deadline | 13 Apr 2026, 15:15:16 UTC |
| Received | 9 Apr 2026, 1:03:29 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 586444 |
| Run time | 6 hours 50 min 50 sec |
| CPU time | 6 hours 5 min 27 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 6,481.61 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 618.79 MB |
| Peak swap size | 5.25 GB |
| Peak disk usage | 3.67 GB |
Stderr output
<core_client_version>7.16.20</core_client_version>
<![CDATA[
<stderr_txt>
08:24:48 (11324): wrapper (7.9.26016): starting
08:24:48 (11324): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A06_0.pdb
QB_A14_A06_0.xml
QB_A14_A06.inpcrd
QB_A14_A06_input.yaml
QB_A14_A06.pdb
QB_A14_A06.prmtop
QB_A14_A06_sys.xml
run.bat
run.sh
08:24:50 (11324): Library/usr/bin/tar.exe exited; CPU time 0.046875
08:24:50 (11324): 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\1\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\1\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) : {3835188} normal block at 0x0000018FAE82DAE0, 8 bytes long.
Data: < > 00 00 CF AE 8F 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833966} normal block at 0x0000018FAE81DD60, 1080 bytes long.
Data: < > BC 17 00 00 CD CD CD CD 0C 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000018FAE821990, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
09:17:49 (15720): wrapper (7.9.26016): starting
09:17:49 (15720): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849871} normal block at 0x0000024C4C83E860, 8 bytes long.
Data: < LL > 00 00 B9 4C 4C 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848649} normal block at 0x0000024C4C82DD60, 1080 bytes long.
Data: < q > 04 71 00 00 CD CD CD CD CC 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000024C4C831290, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
10:37:54 (29628): wrapper (7.9.26016): starting
10:37:54 (29628): 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\1\tmp already exists.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849871} normal block at 0x000001F81121DBE0, 8 bytes long.
Data: < > 00 00 1B 11 F8 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848649} normal block at 0x000001F81120DD60, 1080 bytes long.
Data: < U > 1C 55 00 00 CD CD CD CD D4 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001F811211510, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
11:13:59 (39852): wrapper (7.9.26016): starting
11:13:59 (39852): 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\1\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
18:00:50 (39852): C:/Windows/system32/cmd.exe exited; CPU time 21925.875000
18:00:50 (39852): 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: 541656126 bytes.
Dumping objects ->
{3849959} normal block at 0x000001FEC2EEDB60, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849948} normal block at 0x000001FEC2EEE500, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849937} normal block at 0x000001FEC2EEDA80, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3849926} normal block at 0x000001FEC11A4CB0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849915} normal block at 0x000001FEC11A4D90, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3849884} normal block at 0x000001FEC2F36DF0, 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) : {3849871} normal block at 0x000001FEC119DE10, 8 bytes long.
Data: < eÁþ > 00 00 65 C1 FE 01 00 00
{3848650} normal block at 0x000001FEC119E180, 8 bytes long.
Data: <`Ý Áþ > 60 DD 18 C1 FE 01 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001FEC1191150, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001FEC1192630, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x000001FEC11A6A10, 16 bytes long.
Data: <Èu Áþ > C8 75 1A C1 FE 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001FEC11A6DD0, 16 bytes long.
Data: < u Áþ > A0 75 1A C1 FE 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001FEC11A0530, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x000001FEC11A6C40, 16 bytes long.
Data: <xu Áþ > 78 75 1A C1 FE 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001FEC11A6470, 16 bytes long.
Data: <Pu Áþ > 50 75 1A C1 FE 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001FEC11A7050, 16 bytes long.
Data: <(u Áþ > 28 75 1A C1 FE 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001FEC11A6650, 16 bytes long.
Data: < u Áþ > 00 75 1A C1 FE 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001FEC11A47E0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x000001FEC11A6D80, 16 bytes long.
Data: <¸ø Áþ > B8 F8 18 C1 FE 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001FEC11A0470, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x000001FEC11A7190, 16 bytes long.
Data: < ø Áþ > 90 F8 18 C1 FE 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001FEC11A66A0, 16 bytes long.
Data: <hø Áþ > 68 F8 18 C1 FE 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001FEC11A6920, 16 bytes long.
Data: <@ø Áþ > 40 F8 18 C1 FE 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001FEC11A7140, 16 bytes long.
Data: < ø Áþ > 18 F8 18 C1 FE 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001FEC11A71E0, 16 bytes long.
Data: <ð÷ Áþ > F0 F7 18 C1 FE 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001FEC11A6D30, 16 bytes long.
Data: <È÷ Áþ > C8 F7 18 C1 FE 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001FEC11A0290, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x000001FEC11A6CE0, 16 bytes long.
Data: < ÷ Áþ > A0 F7 18 C1 FE 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001FEC118F7A0, 320 bytes long.
Data: <àl Áþ Áþ > E0 6C 1A C1 FE 01 00 00 90 02 1A C1 FE 01 00 00
{279} normal block at 0x000001FEC11A6BF0, 16 bytes long.
Data: <àt Áþ > E0 74 1A C1 FE 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001FEC11A68D0, 16 bytes long.
Data: <¸t Áþ > B8 74 1A C1 FE 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001FEC11A0230, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x000001FEC11A6880, 16 bytes long.
Data: < t Áþ > 90 74 1A C1 FE 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001FEC11A0950, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x000001FEC11A6380, 16 bytes long.
Data: <Øs Áþ > D8 73 1A C1 FE 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001FEC11A69C0, 16 bytes long.
Data: <°s Áþ > B0 73 1A C1 FE 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001FEC11A6600, 16 bytes long.
Data: < s Áþ > 88 73 1A C1 FE 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001FEC11A6E20, 16 bytes long.
Data: <`s Áþ > 60 73 1A C1 FE 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001FEC11A6420, 16 bytes long.
Data: <8s Áþ > 38 73 1A C1 FE 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001FEC11A63D0, 16 bytes long.
Data: < s Áþ > 10 73 1A C1 FE 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001FEC11A65B0, 16 bytes long.
Data: <pG Áþ > 70 47 1A C1 FE 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001FEC11A4770, 40 bytes long.
Data: <°e Áþ ðmóÂþ > B0 65 1A C1 FE 01 00 00 F0 6D F3 C2 FE 01 00 00
{265} normal block at 0x000001FEC11A6830, 16 bytes long.
Data: <ðr Áþ > F0 72 1A C1 FE 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001FEC11A66F0, 16 bytes long.
Data: <Èr Áþ > C8 72 1A C1 FE 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001FEC11A0170, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x000001FEC11A6C90, 16 bytes long.
Data: < r Áþ > A0 72 1A C1 FE 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001FEC11A72A0, 992 bytes long.
Data: < l Áþ p Áþ > 90 6C 1A C1 FE 01 00 00 70 01 1A C1 FE 01 00 00
{97} normal block at 0x000001FEC11A0A10, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x000001FEC119DDC0, 16 bytes long.
Data: <ÀH Áþ > C0 48 1A C1 FE 01 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x000001FEC11A48C0, 40 bytes long.
Data: <ÀÝ Áþ Áþ > C0 DD 19 C1 FE 01 00 00 10 0A 1A C1 FE 01 00 00
{74} normal block at 0x000001FEC119E680, 16 bytes long.
Data: < ê øö > 80 EA 16 F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001FEC119E630, 16 bytes long.
Data: <@é øö > 40 E9 16 F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001FEC119E400, 16 bytes long.
Data: <øW øö > F8 57 13 F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001FEC119E540, 16 bytes long.
Data: <ØW øö > D8 57 13 F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001FEC119DE60, 16 bytes long.
Data: <P øö > 50 04 13 F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001FEC119E220, 16 bytes long.
Data: <0 øö > 30 04 13 F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001FEC119E310, 16 bytes long.
Data: <à øö > E0 02 13 F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001FEC119DBE0, 16 bytes long.
Data: < øö > 10 04 13 F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001FEC119DAA0, 16 bytes long.
Data: <p øö > 70 04 13 F8 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001FEC119E040, 16 bytes long.
Data: < À øö > 18 C0 11 F8 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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