Task 38643439
| Name | BACE_A16_A03_r0_4-QUICO_ATM_OpenFF23_NAGL_BACE-4-6-RND9207_0 |
| Workunit | 31589803 |
| Created | 7 May 2026, 13:56:50 UTC |
| Sent | 7 May 2026, 13:56:51 UTC |
| Report deadline | 12 May 2026, 13:56:51 UTC |
| Received | 8 May 2026, 1:26:08 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 652496 |
| Run time | 7 hours 10 min 51 sec |
| CPU time | 7 hours 10 min 51 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 20,674.39 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 621.63 MB |
| Peak swap size | 9.81 GB |
| Peak disk usage | 3.04 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
14:04:08 (18284): wrapper (7.9.26016): starting
14:04:08 (18284): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A03_0.pdb
QB_A16_A03_0.xml
QB_A16_A03.inpcrd
QB_A16_A03_input.yaml
QB_A16_A03.pdb
QB_A16_A03.prmtop
QB_A16_A03_sys.xml
run.bat
run.sh
14:04:10 (18284): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:04:10 (18284): 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\2\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\2\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.
tar: r0/checkpoint.xml: time stamp 2026-05-07 23:54:34 is 35411.369421 s in the future
tar: r1/checkpoint.xml: time stamp 2026-05-07 23:54:36 is 35413.0658846 s in the future
tar: r10/checkpoint.xml: time stamp 2026-05-07 23:54:44 is 35420.7641689 s in the future
tar: r11/checkpoint.xml: time stamp 2026-05-07 23:54:45 is 35421.439754 s in the future
tar: r12/checkpoint.xml: time stamp 2026-05-07 23:54:46 is 35422.1404985 s in the future
tar: r13/checkpoint.xml: time stamp 2026-05-07 23:54:47 is 35422.8385046 s in the future
tar: r14/checkpoint.xml: time stamp 2026-05-07 23:54:48 is 35423.5088431 s in the future
tar: r15/checkpoint.xml: time stamp 2026-05-07 23:54:49 is 35424.2068028 s in the future
tar: r16/checkpoint.xml: time stamp 2026-05-07 23:54:50 is 35424.9047089 s in the future
tar: r17/checkpoint.xml: time stamp 2026-05-07 23:54:51 is 35425.5784967 s in the future
tar: r18/checkpoint.xml: time stamp 2026-05-07 23:54:52 is 35426.2767053 s in the future
tar: r19/checkpoint.xml: time stamp 2026-05-07 23:54:53 is 35426.9755229 s in the future
tar: r2/checkpoint.xml: time stamp 2026-05-07 23:54:37 is 35410.6514656 s in the future
tar: r20/checkpoint.xml: time stamp 2026-05-07 23:54:54 is 35427.3526814 s in the future
tar: r21/checkpoint.xml: time stamp 2026-05-07 23:54:55 is 35428.0499813 s in the future
tar: r3/checkpoint.xml: time stamp 2026-05-07 23:54:38 is 35410.7488482 s in the future
tar: r4/checkpoint.xml: time stamp 2026-05-07 23:54:39 is 35411.4262237 s in the future
tar: r5/checkpoint.xml: time stamp 2026-05-07 23:54:39 is 35411.1262992 s in the future
tar: r6/checkpoint.xml: time stamp 2026-05-07 23:54:40 is 35411.8264966 s in the future
tar: r7/checkpoint.xml: time stamp 2026-05-07 23:54:41 is 35412.4995921 s in the future
tar: r8/checkpoint.xml: time stamp 2026-05-07 23:54:42 is 35413.1861459 s in the future
tar: r9/checkpoint.xml: time stamp 2026-05-07 23:54:43 is 35413.8839284 s in the future
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835170} normal block at 0x00000235C5C30460, 8 bytes long.
Data: < 5 > 00 00 BF C5 35 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x00000235C77BC3D0, 1080 bytes long.
Data: < E > FC 45 00 00 CD CD CD CD D8 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000235C5C1C660, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
16:38:04 (18912): wrapper (7.9.26016): starting
16:38:04 (18912): 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\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1514} normal block at 0x000001D7258C0350, 8 bytes long.
Data: < B' > 00 00 42 27 D7 01 00 00
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x000001D7258C0F10, 1080 bytes long.
Data: < @ > 9C 40 00 00 CD CD CD CD E4 01 00 00 00 00 00 00
Object dump complete.
18:41:33 (18260): wrapper (7.9.26016): starting
18:41:33 (18260): 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\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1514} normal block at 0x0000022DB8B00820, 8 bytes long.
Data: < E - > 00 00 45 BA 2D 02 00 00
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x0000022DB8B00F30, 1080 bytes long.
Data: <LI > 4C 49 00 00 CD CD CD CD C0 01 00 00 00 00 00 00
Object dump complete.
08:58:45 (17376): wrapper (7.9.26016): starting
08:58:45 (17376): 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\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1514} normal block at 0x00000155061903C0, 8 bytes long.
Data: < U > 00 00 15 06 55 01 00 00
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x0000015506190F30, 1080 bytes long.
Data: <d& > 64 26 00 00 CD CD CD CD DC 01 00 00 00 00 00 00
Object dump complete.
11:23:11 (18844): wrapper (7.9.26016): starting
11:23:11 (18844): 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\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
11:25:28 (18844): C:/Windows/system32/cmd.exe exited; CPU time 97.078125
11:25:28 (18844): 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: 1492884 bytes.
Dumping objects ->
{1602} normal block at 0x000001C3C0FD20C0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1591} normal block at 0x000001C3C0FD24B0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1580} normal block at 0x000001C3C0FD2DE0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1569} normal block at 0x000001C3C0FD28A0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1558} normal block at 0x000001C3C0FD26E0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1527} normal block at 0x000001C3C0FCC460, 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) : {1514} normal block at 0x000001C3C0FD1D00, 8 bytes long.
Data: < > 00 00 F9 C0 C3 01 00 00
{307} normal block at 0x000001C3C0FD0F90, 8 bytes long.
Data: < 2 > E0 32 FD C0 C3 01 00 00
{298} normal block at 0x000001C3C0FCEFC0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x000001C3C0FD1B70, 16 bytes long.
Data: < 1 > E8 31 FD C0 C3 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001C3C0FD1B20, 16 bytes long.
Data: < 1 > C0 31 FD C0 C3 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001C3C0FCA640, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x000001C3C0FD1030, 16 bytes long.
Data: < 1 > 98 31 FD C0 C3 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001C3C0FD1300, 16 bytes long.
Data: <p1 > 70 31 FD C0 C3 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001C3C0FD1A30, 16 bytes long.
Data: <H1 > 48 31 FD C0 C3 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001C3C0FD19E0, 16 bytes long.
Data: < 1 > 20 31 FD C0 C3 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001C3C0FD2210, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x000001C3C0FD1260, 16 bytes long.
Data: < > 88 A1 FB C0 C3 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001C3C0FCAC40, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x000001C3C0FD1990, 16 bytes long.
Data: <` > 60 A1 FB C0 C3 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001C3C0FD1940, 16 bytes long.
Data: <8 > 38 A1 FB C0 C3 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001C3C0FD1710, 16 bytes long.
Data: < > 10 A1 FB C0 C3 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001C3C0FD1C10, 16 bytes long.
Data: < > E8 A0 FB C0 C3 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C3C0FD18F0, 16 bytes long.
Data: < > C0 A0 FB C0 C3 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001C3C0FD1670, 16 bytes long.
Data: < > 98 A0 FB C0 C3 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001C3C0FCA820, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x000001C3C0FD1CB0, 16 bytes long.
Data: <p > 70 A0 FB C0 C3 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001C3C0FBA070, 320 bytes long.
Data: < > B0 1C FD C0 C3 01 00 00 20 A8 FC C0 C3 01 00 00
{277} normal block at 0x000001C3C0FD1440, 16 bytes long.
Data: < 1 > 00 31 FD C0 C3 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001C3C0FD1210, 16 bytes long.
Data: < 0 > D8 30 FD C0 C3 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001C3C0FCA760, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x000001C3C0FD1D50, 16 bytes long.
Data: < 0 > B0 30 FD C0 C3 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001C3C0FCA520, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x000001C3C0FD1BC0, 16 bytes long.
Data: < / > F8 2F FD C0 C3 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001C3C0FD1620, 16 bytes long.
Data: < / > D0 2F FD C0 C3 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001C3C0FD15D0, 16 bytes long.
Data: < / > A8 2F FD C0 C3 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001C3C0FD1A80, 16 bytes long.
Data: < / > 80 2F FD C0 C3 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001C3C0FD0F40, 16 bytes long.
Data: <X/ > 58 2F FD C0 C3 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001C3C0FD11C0, 16 bytes long.
Data: <0/ > 30 2F FD C0 C3 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001C3C0FD1C60, 16 bytes long.
Data: < * > D0 2A FD C0 C3 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001C3C0FD2AD0, 40 bytes long.
Data: <` ` > 60 1C FD C0 C3 01 00 00 60 C4 FC C0 C3 01 00 00
{263} normal block at 0x000001C3C0FD1580, 16 bytes long.
Data: < / > 10 2F FD C0 C3 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001C3C0FD1DF0, 16 bytes long.
Data: < . > E8 2E FD C0 C3 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001C3C0FCA580, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x000001C3C0FD1490, 16 bytes long.
Data: < . > C0 2E FD C0 C3 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001C3C0FD2EC0, 992 bytes long.
Data: < > 90 14 FD C0 C3 01 00 00 80 A5 FC C0 C3 01 00 00
{95} normal block at 0x000001C3C0FCADC0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000001C3C0FBB420, 16 bytes long.
Data: < > A0 CD FC C0 C3 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001C3C0FCCDA0, 40 bytes long.
Data: < > 20 B4 FB C0 C3 01 00 00 C0 AD FC C0 C3 01 00 00
{72} normal block at 0x000001C3C0FBA840, 16 bytes long.
Data: < j > 80 EA 1D 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001C3C0FBB2E0, 16 bytes long.
Data: <@ j > 40 E9 1D 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001C3C0FBB290, 16 bytes long.
Data: < W j > F8 57 1A 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001C3C0FBB5B0, 16 bytes long.
Data: < W j > D8 57 1A 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001C3C0FBA700, 16 bytes long.
Data: <P j > 50 04 1A 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001C3C0FBADE0, 16 bytes long.
Data: <0 j > 30 04 1A 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001C3C0FBAB60, 16 bytes long.
Data: < j > E0 02 1A 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001C3C0FBB240, 16 bytes long.
Data: < j > 10 04 1A 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001C3C0FBAB10, 16 bytes long.
Data: <p j > 70 04 1A 6A F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001C3C0FBAAC0, 16 bytes long.
Data: < j > 18 C0 18 6A F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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