Task 38608008
| Name | p38_A07_A23_r0_1-QUICO_ATM_OpenFF_p38-0-6-RND6231_0 |
| Workunit | 31561428 |
| Created | 14 Apr 2026, 15:04:01 UTC |
| Sent | 14 Apr 2026, 15:05:43 UTC |
| Report deadline | 19 Apr 2026, 15:05:43 UTC |
| Received | 16 Apr 2026, 1:28:00 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 640971 |
| Run time | 10 hours 48 min 58 sec |
| CPU time | 10 hours 21 min 42 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 5,119.23 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 666.47 MB |
| Peak swap size | 6.70 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
21:41:25 (3152): wrapper (7.9.26016): starting
21:41:25 (3152): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A23_0.pdb
QB_A07_A23_0.xml
QB_A07_A23.inpcrd
QB_A07_A23_input.yaml
QB_A07_A23.pdb
QB_A07_A23.prmtop
QB_A07_A23_sys.xml
run.bat
run.sh
21:41:27 (3152): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:41:27 (3152): 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.
23:52:18 (16536): wrapper (7.9.26016): starting
23:52:18 (16536): 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.
10:16:27 (2068): wrapper (7.9.26016): starting
10:16:27 (2068): 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) : {1478} normal block at 0x0000020AA3785F40, 8 bytes long.
Data: < r > 00 00 72 A3 0A 02 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x0000020AA37866F0, 1080 bytes long.
Data: < > 90 0B 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
17:19:09 (19504): wrapper (7.9.26016): starting
17:19:09 (19504): 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) : {1478} normal block at 0x000002246BF95F90, 8 bytes long.
Data: < 5l$ > 00 00 35 6C 24 02 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x000002246BF966F0, 1080 bytes long.
Data: <8F > 38 46 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
21:21:46 (5336): wrapper (7.9.26016): starting
21:21:46 (5336): 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) : {1478} normal block at 0x0000017F78BA5CC0, 8 bytes long.
Data: < x > 00 00 EB 78 7F 01 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x0000017F78BA66F0, 1080 bytes long.
Data: <D< > 44 3C 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
02:24:23 (14620): wrapper (7.9.26016): starting
02:24:23 (14620): 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
02:26:36 (14620): C:/Windows/system32/cmd.exe exited; CPU time 90.312500
02:26:36 (14620): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 1669984 bytes.
Dumping objects ->
{1567} normal block at 0x000001FCFFEAF3C0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1556} normal block at 0x000001FCFFEAF270, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1545} normal block at 0x000001FCFFEAF430, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1534} normal block at 0x000001FCFFEAF350, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1523} normal block at 0x000001FCFFEAF7B0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1492} normal block at 0x000001FCFFE9F240, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1481} normal block at 0x000001FCFFEB06B0, 102 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) : {1478} normal block at 0x000001FCFFEB5630, 8 bytes long.
Data: < ; > 00 00 3B 80 FC 01 00 00
{882} normal block at 0x000001FCFFE9ED70, 102 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 0x000001FCFFEB57C0, 8 bytes long.
Data: < f > F0 66 EB FF FC 01 00 00
{295} normal block at 0x000001FCFFEA1B80, 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 0x000001FCFFEB5C20, 16 bytes long.
Data: < e > F8 65 EB FF FC 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001FCFFEB6210, 16 bytes long.
Data: < e > D0 65 EB FF FC 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001FCFFEB0AB0, 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 0x000001FCFFEB5540, 16 bytes long.
Data: < e > A8 65 EB FF FC 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001FCFFEB5DB0, 16 bytes long.
Data: < e > 80 65 EB FF FC 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001FCFFEB5EF0, 16 bytes long.
Data: <Xe > 58 65 EB FF FC 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001FCFFEB59A0, 16 bytes long.
Data: <0e > 30 65 EB FF FC 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001FCFFEAF740, 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 0x000001FCFFEB5950, 16 bytes long.
Data: < > D8 06 EA FF FC 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001FCFFEB1470, 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 0x000001FCFFEB5D60, 16 bytes long.
Data: < > B0 06 EA FF FC 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001FCFFEB54F0, 16 bytes long.
Data: < > 88 06 EA FF FC 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001FCFFEB6170, 16 bytes long.
Data: <` > 60 06 EA FF FC 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001FCFFEB53B0, 16 bytes long.
Data: <8 > 38 06 EA FF FC 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001FCFFEB5310, 16 bytes long.
Data: < > 10 06 EA FF FC 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001FCFFEB6120, 16 bytes long.
Data: < > E8 05 EA FF FC 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001FCFFEB09F0, 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 0x000001FCFFEB5900, 16 bytes long.
Data: < > C0 05 EA FF FC 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001FCFFEA05C0, 320 bytes long.
Data: < Y > 00 59 EB FF FC 01 00 00 F0 09 EB FF FC 01 00 00
{274} normal block at 0x000001FCFFEB6030, 16 bytes long.
Data: < e > 10 65 EB FF FC 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001FCFFEB58B0, 16 bytes long.
Data: < d > E8 64 EB FF FC 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001FCFFEB0F90, 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 0x000001FCFFEB5BD0, 16 bytes long.
Data: < d > C0 64 EB FF FC 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001FCFFEB0B10, 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 0x000001FCFFEB5360, 16 bytes long.
Data: < d > 08 64 EB FF FC 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001FCFFEB5770, 16 bytes long.
Data: < c > E0 63 EB FF FC 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001FCFFEB5590, 16 bytes long.
Data: < c > B8 63 EB FF FC 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001FCFFEB5D10, 16 bytes long.
Data: < c > 90 63 EB FF FC 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001FCFFEB5810, 16 bytes long.
Data: <hc > 68 63 EB FF FC 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001FCFFEB55E0, 16 bytes long.
Data: <@c > 40 63 EB FF FC 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001FCFFEB56D0, 16 bytes long.
Data: < > E0 F2 EA FF FC 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001FCFFEAF2E0, 40 bytes long.
Data: < V @ > D0 56 EB FF FC 01 00 00 40 F2 E9 FF FC 01 00 00
{260} normal block at 0x000001FCFFEB5C70, 16 bytes long.
Data: < c > 20 63 EB FF FC 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001FCFFEB6260, 16 bytes long.
Data: < b > F8 62 EB FF FC 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001FCFFEB0870, 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 0x000001FCFFEB5B80, 16 bytes long.
Data: < b > D0 62 EB FF FC 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001FCFFEB62D0, 992 bytes long.
Data: < [ p > 80 5B EB FF FC 01 00 00 70 08 EB FF FC 01 00 00
{92} normal block at 0x000001FCFFEB1230, 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 0x000001FCFFEAD890, 16 bytes long.
Data: <` > 60 F6 EA FF FC 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001FCFFEAF660, 40 bytes long.
Data: < 0 > 90 D8 EA FF FC 01 00 00 30 12 EB FF FC 01 00 00
{69} normal block at 0x000001FCFFEAD930, 16 bytes long.
Data: < ! > 80 EA BB 21 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001FCFFEAD430, 16 bytes long.
Data: <@ ! > 40 E9 BB 21 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001FCFFEAD250, 16 bytes long.
Data: < W ! > F8 57 B8 21 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001FCFFEAD660, 16 bytes long.
Data: < W ! > D8 57 B8 21 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001FCFFEAD980, 16 bytes long.
Data: <P ! > 50 04 B8 21 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001FCFFEAD520, 16 bytes long.
Data: <0 ! > 30 04 B8 21 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001FCFFEADAC0, 16 bytes long.
Data: < ! > E0 02 B8 21 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001FCFFEAD110, 16 bytes long.
Data: < ! > 10 04 B8 21 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001FCFFEAD070, 16 bytes long.
Data: <p ! > 70 04 B8 21 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001FCFFEACFD0, 16 bytes long.
Data: < ! > 18 C0 B6 21 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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