Task 38633422
| Name | cdk8_A04_A26_r0_1-QUICO_ATM_OpenFF23_NAGL_cdk8-5-6-RND4754_0 |
| Workunit | 31582170 |
| Created | 27 Apr 2026, 4:03:11 UTC |
| Sent | 27 Apr 2026, 4:03:17 UTC |
| Report deadline | 2 May 2026, 4:03:17 UTC |
| Received | 29 Apr 2026, 0:56:32 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 652266 |
| Run time | 1 days 8 hours 44 min 10 sec |
| CPU time | 1 days 8 hours 9 min 35 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 12,909.78 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 979.92 MB |
| Peak swap size | 8.76 GB |
| Peak disk usage | 3.28 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
12:57:45 (18348): wrapper (7.9.26016): starting
12:57:45 (18348): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A26_0.pdb
QB_A04_A26_0.xml
QB_A04_A26.inpcrd
QB_A04_A26_input.yaml
QB_A04_A26.pdb
QB_A04_A26.prmtop
QB_A04_A26_sys.xml
run.bat
run.sh
12:57:47 (18348): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:57:47 (18348): 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) : {3835401} normal block at 0x0000016828E2D550, 8 bytes long.
Data: < (h > 00 00 DC 28 68 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x000001682AB04520, 1080 bytes long.
Data: < { > DC 7B 00 00 CD CD CD CD D0 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000016828E21800, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
18:24:34 (30412): wrapper (7.9.26016): starting
18:24:34 (30412): 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) : {1745} normal block at 0x000001DF66B55B40, 8 bytes long.
Data: < g > 00 00 0A 67 DF 01 00 00
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x000001DF66B56CA0, 1080 bytes long.
Data: < > E0 81 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
20:59:04 (11040): wrapper (7.9.26016): starting
20:59:04 (11040): 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) : {1745} normal block at 0x0000027A48825C80, 8 bytes long.
Data: < Hz > 00 00 EC 48 7A 02 00 00
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x0000027A48826CA0, 1080 bytes long.
Data: < > 80 99 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
20:59:55 (32212): wrapper (7.9.26016): starting
20:59:55 (32212): 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) : {1745} normal block at 0x000001DD76B552B0, 8 bytes long.
Data: < v > 00 00 AF 76 DD 01 00 00
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x000001DD76B56370, 1080 bytes long.
Data: <X > 58 89 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
21:59:17 (16156): wrapper (7.9.26016): starting
21:59:17 (16156): 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
02:53:11 (16156): C:/Windows/system32/cmd.exe exited; CPU time 17128.203125
02:53:11 (16156): 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: 298590084 bytes.
Dumping objects ->
{1833} normal block at 0x00000209E5174EC0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1822} normal block at 0x00000209E51750F0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1811} normal block at 0x00000209E51752B0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1800} normal block at 0x00000209E5175080, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1789} normal block at 0x00000209E51754E0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1758} normal block at 0x00000209E5160AA0, 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) : {1745} normal block at 0x00000209E5175E50, 8 bytes long.
Data: < > 00 00 C0 E6 09 02 00 00
{307} normal block at 0x00000209E5176530, 8 bytes long.
Data: < m > D0 6D 17 E5 09 02 00 00
{298} normal block at 0x00000209E5162380, 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 0x00000209E5176940, 16 bytes long.
Data: < l > D8 6C 17 E5 09 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000209E51768F0, 16 bytes long.
Data: < l > B0 6C 17 E5 09 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000209E516F850, 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 0x00000209E5175B30, 16 bytes long.
Data: < l > 88 6C 17 E5 09 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000209E5176440, 16 bytes long.
Data: <`l > 60 6C 17 E5 09 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000209E5176260, 16 bytes long.
Data: <8l > 38 6C 17 E5 09 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000209E5176670, 16 bytes long.
Data: < l > 10 6C 17 E5 09 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000209E5174FA0, 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 0x00000209E5176080, 16 bytes long.
Data: <( > 28 F1 15 E5 09 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000209E516FCD0, 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 0x00000209E5176170, 16 bytes long.
Data: < > 00 F1 15 E5 09 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000209E5176620, 16 bytes long.
Data: < > D8 F0 15 E5 09 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000209E5175F40, 16 bytes long.
Data: < > B0 F0 15 E5 09 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000209E5175E00, 16 bytes long.
Data: < > 88 F0 15 E5 09 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000209E51763F0, 16 bytes long.
Data: <` > 60 F0 15 E5 09 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000209E5176210, 16 bytes long.
Data: <8 > 38 F0 15 E5 09 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000209E516FC10, 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 0x00000209E51765D0, 16 bytes long.
Data: < > 10 F0 15 E5 09 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000209E515F010, 320 bytes long.
Data: < e > D0 65 17 E5 09 02 00 00 10 FC 16 E5 09 02 00 00
{277} normal block at 0x00000209E5175AE0, 16 bytes long.
Data: < k > F0 6B 17 E5 09 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000209E5175D10, 16 bytes long.
Data: < k > C8 6B 17 E5 09 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000209E516F7F0, 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 0x00000209E5176120, 16 bytes long.
Data: < k > A0 6B 17 E5 09 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000209E516FD30, 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 0x00000209E51768A0, 16 bytes long.
Data: < j > E8 6A 17 E5 09 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000209E5176350, 16 bytes long.
Data: < j > C0 6A 17 E5 09 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000209E5175C20, 16 bytes long.
Data: < j > 98 6A 17 E5 09 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000209E51766C0, 16 bytes long.
Data: <pj > 70 6A 17 E5 09 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000209E51764E0, 16 bytes long.
Data: <Hj > 48 6A 17 E5 09 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000209E5175CC0, 16 bytes long.
Data: < j > 20 6A 17 E5 09 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000209E51759F0, 16 bytes long.
Data: < T > 00 54 17 E5 09 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000209E5175400, 40 bytes long.
Data: < Y > F0 59 17 E5 09 02 00 00 A0 0A 16 E5 09 02 00 00
{263} normal block at 0x00000209E5175A40, 16 bytes long.
Data: < j > 00 6A 17 E5 09 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000209E5176850, 16 bytes long.
Data: < i > D8 69 17 E5 09 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000209E5170270, 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 0x00000209E5176800, 16 bytes long.
Data: < i > B0 69 17 E5 09 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000209E51769B0, 992 bytes long.
Data: < h p > 00 68 17 E5 09 02 00 00 70 02 17 E5 09 02 00 00
{95} normal block at 0x00000209E516F8B0, 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 0x00000209E516D5B0, 16 bytes long.
Data: <PN > 50 4E 17 E5 09 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x00000209E5174E50, 40 bytes long.
Data: < > B0 D5 16 E5 09 02 00 00 B0 F8 16 E5 09 02 00 00
{72} normal block at 0x00000209E516D560, 16 bytes long.
Data: < A > 80 EA 41 9A F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000209E516DA60, 16 bytes long.
Data: <@ A > 40 E9 41 9A F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000209E516DB00, 16 bytes long.
Data: < W> > F8 57 3E 9A F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000209E516E190, 16 bytes long.
Data: < W> > D8 57 3E 9A F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000209E516DC90, 16 bytes long.
Data: <P > > 50 04 3E 9A F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000209E516D510, 16 bytes long.
Data: <0 > > 30 04 3E 9A F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000209E516E000, 16 bytes long.
Data: < > > E0 02 3E 9A F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000209E516DE20, 16 bytes long.
Data: < > > 10 04 3E 9A F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000209E516D600, 16 bytes long.
Data: <p > > 70 04 3E 9A F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000209E516DA10, 16 bytes long.
Data: < < > 18 C0 3C 9A F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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