Task 38642327
| Name | shp2_A01_A13_r0_1-QUICO_ATM_GAFF2_NAGL_shp2-4-6-RND4598_0 |
| Workunit | 31589042 |
| Created | 6 May 2026, 14:25:57 UTC |
| Sent | 6 May 2026, 14:26:11 UTC |
| Report deadline | 11 May 2026, 14:26:11 UTC |
| Received | 11 May 2026, 5:41:58 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 593978 |
| Run time | 10 hours 10 min 9 sec |
| CPU time | 10 hours 10 min 9 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 16,497.11 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 923.01 MB |
| Peak swap size | 13.22 GB |
| Peak disk usage | 3.75 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
03:51:59 (20580): wrapper (7.9.26016): starting
03:51:59 (20580): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A13_0.pdb
QB_A01_A13_0.xml
QB_A01_A13.inpcrd
QB_A01_A13_input.yaml
QB_A01_A13.pdb
QB_A01_A13.prmtop
QB_A01_A13_sys.xml
run.bat
run.sh
03:52:01 (20580): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:52:01 (20580): 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\35\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\35\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) : {3835135} normal block at 0x000001C2C3337F60, 8 bytes long.
Data: < / > 00 00 2F C3 C2 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833952} normal block at 0x000001C2C4FD42B0, 1080 bytes long.
Data: < W \ > FC 57 00 00 CD CD CD CD 5C 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001C2C3343210, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
08:34:22 (15596): wrapper (7.9.26016): starting
08:34:22 (15596): 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\35\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1485} normal block at 0x0000020786B13D60, 8 bytes long.
Data: < > 00 00 AA 86 07 02 00 00
..\lib\diagnostics_win.cpp(417) : {301} normal block at 0x0000020786B14420, 1080 bytes long.
Data: < ; H > AC 3B 00 00 CD CD CD CD 48 01 00 00 00 00 00 00
Object dump complete.
09:42:02 (15556): wrapper (7.9.26016): starting
09:42:02 (15556): 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\35\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1485} normal block at 0x000001F54C1529A0, 8 bytes long.
Data: < L > 00 00 11 4C F5 01 00 00
..\lib\diagnostics_win.cpp(417) : {301} normal block at 0x000001F54C1539E0, 1080 bytes long.
Data: < H > FC 09 00 00 CD CD CD CD 48 01 00 00 00 00 00 00
Object dump complete.
12:46:22 (19784): wrapper (7.9.26016): starting
12:46:22 (19784): 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\35\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1485} normal block at 0x00000215380D3090, 8 bytes long.
Data: < 8 > 00 00 02 38 15 02 00 00
..\lib\diagnostics_win.cpp(417) : {301} normal block at 0x00000215380D39F0, 1080 bytes long.
Data: < : L > D0 3A 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00
Object dump complete.
15:19:43 (1092): wrapper (7.9.26016): starting
15:19:43 (1092): 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\35\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1485} normal block at 0x0000015EA0B822B0, 8 bytes long.
Data: < M ^ > 00 00 4D A2 5E 01 00 00
..\lib\diagnostics_win.cpp(417) : {301} normal block at 0x0000015EA0B836D0, 1080 bytes long.
Data: <L` H > 4C 60 00 00 CD CD CD CD 48 01 00 00 00 00 00 00
Object dump complete.
22:30:37 (19956): wrapper (7.9.26016): starting
22:30:37 (19956): 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\35\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1485} normal block at 0x000002594B554480, 8 bytes long.
Data: < MY > 00 00 04 4D 59 02 00 00
..\lib\diagnostics_win.cpp(417) : {301} normal block at 0x000002594B5555B0, 1080 bytes long.
Data: < W H > 14 57 00 00 CD CD CD CD 48 01 00 00 00 00 00 00
Object dump complete.
23:10:20 (27084): wrapper (7.9.26016): starting
23:10:20 (27084): 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\35\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
01:39:10 (27084): C:/Windows/system32/cmd.exe exited; CPU time 9080.015625
01:39:10 (27084): 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: 153507800 bytes.
Dumping objects ->
{1574} normal block at 0x00000208FCD5C710, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1563} normal block at 0x00000208FCD5CA20, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1552} normal block at 0x00000208FCD5C780, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1541} normal block at 0x00000208FCD5C630, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1530} normal block at 0x00000208FCD5CD30, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1499} normal block at 0x00000208FCD4B410, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1488} normal block at 0x00000208FCD4BAC0, 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) : {1485} normal block at 0x00000208FCD628D0, 8 bytes long.
Data: < y > 00 00 79 FE 08 02 00 00
{882} normal block at 0x00000208FCD5C480, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{302} normal block at 0x00000208FCD62830, 8 bytes long.
Data: <@8 > 40 38 D6 FC 08 02 00 00
{293} normal block at 0x00000208FCD4BA30, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x00000208FCD624C0, 16 bytes long.
Data: <H7 > 48 37 D6 FC 08 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000208FCD62290, 16 bytes long.
Data: < 7 > 20 37 D6 FC 08 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000208FCD5D6E0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{289} normal block at 0x00000208FCD62240, 16 bytes long.
Data: < 6 > F8 36 D6 FC 08 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000208FCD62AB0, 16 bytes long.
Data: < 6 > D0 36 D6 FC 08 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000208FCD62470, 16 bytes long.
Data: < 6 > A8 36 D6 FC 08 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000208FCD62150, 16 bytes long.
Data: < 6 > 80 36 D6 FC 08 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000208FCD5C6A0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x00000208FCD62CE0, 16 bytes long.
Data: < > A8 B3 D4 FC 08 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000208FCD5D200, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x00000208FCD62BF0, 16 bytes long.
Data: < > 80 B3 D4 FC 08 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000208FCD62970, 16 bytes long.
Data: <X > 58 B3 D4 FC 08 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000208FCD620B0, 16 bytes long.
Data: <0 > 30 B3 D4 FC 08 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000208FCD62380, 16 bytes long.
Data: < > 08 B3 D4 FC 08 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000208FCD62A10, 16 bytes long.
Data: < > E0 B2 D4 FC 08 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000208FCD62BA0, 16 bytes long.
Data: < > B8 B2 D4 FC 08 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000208FCD5DB00, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x00000208FCD62DD0, 16 bytes long.
Data: < > 90 B2 D4 FC 08 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000208FCD4B290, 320 bytes long.
Data: < - > D0 2D D6 FC 08 02 00 00 00 DB D5 FC 08 02 00 00
{272} normal block at 0x00000208FCD62420, 16 bytes long.
Data: <`6 > 60 36 D6 FC 08 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000208FCD62880, 16 bytes long.
Data: <86 > 38 36 D6 FC 08 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000208FCD5DC80, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x00000208FCD62060, 16 bytes long.
Data: < 6 > 10 36 D6 FC 08 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000208FCD5D3E0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x00000208FCD627E0, 16 bytes long.
Data: <X5 > 58 35 D6 FC 08 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000208FCD62790, 16 bytes long.
Data: <05 > 30 35 D6 FC 08 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000208FCD62600, 16 bytes long.
Data: < 5 > 08 35 D6 FC 08 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000208FCD62FB0, 16 bytes long.
Data: < 4 > E0 34 D6 FC 08 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000208FCD62740, 16 bytes long.
Data: < 4 > B8 34 D6 FC 08 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000208FCD62F60, 16 bytes long.
Data: < 4 > 90 34 D6 FC 08 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000208FCD62F10, 16 bytes long.
Data: < > B0 C9 D5 FC 08 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000208FCD5C9B0, 40 bytes long.
Data: < / > 10 2F D6 FC 08 02 00 00 10 B4 D4 FC 08 02 00 00
{258} normal block at 0x00000208FCD62560, 16 bytes long.
Data: <p4 > 70 34 D6 FC 08 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000208FCD62100, 16 bytes long.
Data: <H4 > 48 34 D6 FC 08 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000208FCD5D500, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x00000208FCD62EC0, 16 bytes long.
Data: < 4 > 20 34 D6 FC 08 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x00000208FCD63420, 992 bytes long.
Data: < . > C0 2E D6 FC 08 02 00 00 00 D5 D5 FC 08 02 00 00
{90} normal block at 0x00000208FCD5DCE0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x00000208FCD564D0, 16 bytes long.
Data: <P > 50 CC D5 FC 08 02 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x00000208FCD5CC50, 40 bytes long.
Data: < d > D0 64 D5 FC 08 02 00 00 E0 DC D5 FC 08 02 00 00
{67} normal block at 0x00000208FCD567A0, 16 bytes long.
Data: < ( > 80 EA B1 28 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000208FCD569D0, 16 bytes long.
Data: <@ ( > 40 E9 B1 28 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000208FCD56B10, 16 bytes long.
Data: < W ( > F8 57 AE 28 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000208FCD56D40, 16 bytes long.
Data: < W ( > D8 57 AE 28 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000208FCD56700, 16 bytes long.
Data: <P ( > 50 04 AE 28 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000208FCD56750, 16 bytes long.
Data: <0 ( > 30 04 AE 28 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000208FCD56930, 16 bytes long.
Data: < ( > E0 02 AE 28 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000208FCD571A0, 16 bytes long.
Data: < ( > 10 04 AE 28 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000208FCD56F20, 16 bytes long.
Data: <p ( > 70 04 AE 28 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000208FCD567F0, 16 bytes long.
Data: < ( > 18 C0 AC 28 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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