Task 38609964
| Name | p38_A04_A08_r0_5-QUICO_ATM_OpenFF_p38-1-6-RND4427_1 |
| Workunit | 31562941 |
| Created | 15 Apr 2026, 5:01:13 UTC |
| Sent | 15 Apr 2026, 5:01:16 UTC |
| Report deadline | 20 Apr 2026, 5:01:16 UTC |
| Received | 15 Apr 2026, 23:26:13 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 638067 |
| Run time | 6 hours 39 min 40 sec |
| CPU time | 6 hours 15 min 18 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 15,125.50 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 731.92 MB |
| Peak swap size | 12.92 GB |
| Peak disk usage | 3.09 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:35:41 (64308): wrapper (7.9.26016): starting
07:35:41 (64308): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A08_0.pdb
QB_A04_A08_0.xml
QB_A04_A08.inpcrd
QB_A04_A08_input.yaml
QB_A04_A08.pdb
QB_A04_A08.prmtop
QB_A04_A08_sys.xml
run.bat
run.sh
07:35:42 (64308): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:35:42 (64308): 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) : {3835463} normal block at 0x00000275C3B6B2E0, 8 bytes long.
Data: < u > 00 00 B0 C3 75 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833984} normal block at 0x00000275C58A6C20, 1080 bytes long.
Data: <@ @ > 40 08 00 00 CD CD CD CD 40 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {324} normal block at 0x00000275C3B62AA0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
09:21:13 (71244): wrapper (7.9.26016): starting
09:21:13 (71244): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r‚pertoire ou un fichier C:\ProgramData\BOINC\slots\0\tmp existe d‚j….
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1796} normal block at 0x00000276B0618150, 8 bytes long.
Data: < v > 00 00 AA B0 76 02 00 00
..\lib\diagnostics_win.cpp(417) : {317} normal block at 0x00000276B0617370, 1080 bytes long.
Data: < > B0 16 01 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
09:24:54 (66256): wrapper (7.9.26016): starting
09:24:54 (66256): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r‚pertoire ou un fichier C:\ProgramData\BOINC\slots\0\tmp existe d‚j….
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1796} normal block at 0x0000025C88FF7F20, 8 bytes long.
Data: < \ > 00 00 A6 8A 5C 02 00 00
..\lib\diagnostics_win.cpp(417) : {317} normal block at 0x0000025C88FF7370, 1080 bytes long.
Data: < > D8 0B 01 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
11:03:52 (7376): wrapper (7.9.26016): starting
11:03:52 (7376): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r‚pertoire ou un fichier C:\ProgramData\BOINC\slots\0\tmp existe d‚j….
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1796} normal block at 0x000001799D5C7F70, 8 bytes long.
Data: < y > 00 00 A6 9D 79 01 00 00
..\lib\diagnostics_win.cpp(417) : {317} normal block at 0x000001799D5C7370, 1080 bytes long.
Data: <\ > 5C EF 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
18:37:19 (71828): wrapper (7.9.26016): starting
18:37:19 (71828): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r‚pertoire ou un fichier C:\ProgramData\BOINC\slots\0\tmp existe d‚j….
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1796} normal block at 0x000002378D6E8D90, 8 bytes long.
Data: < i 7 > 00 00 69 8D 37 02 00 00
..\lib\diagnostics_win.cpp(417) : {317} normal block at 0x000002378D6E7F60, 1080 bytes long.
Data: <( > 28 90 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
18:47:29 (56584): wrapper (7.9.26016): starting
18:47:29 (56584): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r‚pertoire ou un fichier C:\ProgramData\BOINC\slots\0\tmp existe d‚j….
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
01:25:54 (56584): C:/Windows/system32/cmd.exe exited; CPU time 22518.968750
01:25:54 (56584): 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: 590147002 bytes.
Dumping objects ->
{1885} normal block at 0x000001A468781430, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1874} normal block at 0x000001A4687812E0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1863} normal block at 0x000001A468781270, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1852} normal block at 0x000001A468781900, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1841} normal block at 0x000001A468781890, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1810} normal block at 0x000001A468782770, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1799} normal block at 0x000001A46876CBA0, 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) : {1796} normal block at 0x000001A468787120, 8 bytes long.
Data: < h > 00 00 D1 68 A4 01 00 00
{1047} normal block at 0x000001A4687826C0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{318} normal block at 0x000001A4687878A0, 8 bytes long.
Data: < bxh > F0 62 78 68 A4 01 00 00
{309} normal block at 0x000001A468772650, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{308} normal block at 0x000001A468786A90, 16 bytes long.
Data: <8|xh > 38 7C 78 68 A4 01 00 00 00 00 00 00 00 00 00 00
{307} normal block at 0x000001A468786D60, 16 bytes long.
Data: < |xh > 10 7C 78 68 A4 01 00 00 00 00 00 00 00 00 00 00
{306} normal block at 0x000001A468780310, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{305} normal block at 0x000001A468787530, 16 bytes long.
Data: < {xh > E8 7B 78 68 A4 01 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x000001A468787490, 16 bytes long.
Data: < {xh > C0 7B 78 68 A4 01 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x000001A468787440, 16 bytes long.
Data: < {xh > 98 7B 78 68 A4 01 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x000001A4687873F0, 16 bytes long.
Data: <p{xh > 70 7B 78 68 A4 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001A468781580, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{300} normal block at 0x000001A468787210, 16 bytes long.
Data: < wh > 18 09 77 68 A4 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001A468780D30, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{298} normal block at 0x000001A4687871C0, 16 bytes long.
Data: < wh > F0 08 77 68 A4 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001A4687873A0, 16 bytes long.
Data: < wh > C8 08 77 68 A4 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001A468786C20, 16 bytes long.
Data: < wh > A0 08 77 68 A4 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001A468786A40, 16 bytes long.
Data: <x wh > 78 08 77 68 A4 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001A4687870D0, 16 bytes long.
Data: <P wh > 50 08 77 68 A4 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001A468787080, 16 bytes long.
Data: <( wh > 28 08 77 68 A4 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001A468780850, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{290} normal block at 0x000001A468787760, 16 bytes long.
Data: < wh > 00 08 77 68 A4 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001A468770800, 320 bytes long.
Data: <`wxh P xh > 60 77 78 68 A4 01 00 00 50 08 78 68 A4 01 00 00
{288} normal block at 0x000001A468787030, 16 bytes long.
Data: <P{xh > 50 7B 78 68 A4 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001A4687877B0, 16 bytes long.
Data: <({xh > 28 7B 78 68 A4 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001A468780670, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{285} normal block at 0x000001A468786FE0, 16 bytes long.
Data: < {xh > 00 7B 78 68 A4 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001A468780730, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{283} normal block at 0x000001A468786950, 16 bytes long.
Data: <Hzxh > 48 7A 78 68 A4 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001A468787620, 16 bytes long.
Data: < zxh > 20 7A 78 68 A4 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001A468787350, 16 bytes long.
Data: < yxh > F8 79 78 68 A4 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001A468787300, 16 bytes long.
Data: < yxh > D0 79 78 68 A4 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001A4687875D0, 16 bytes long.
Data: < yxh > A8 79 78 68 A4 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001A468786F90, 16 bytes long.
Data: < yxh > 80 79 78 68 A4 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001A468787850, 16 bytes long.
Data: < xh > 20 18 78 68 A4 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001A468781820, 40 bytes long.
Data: <Pxxh p'xh > 50 78 78 68 A4 01 00 00 70 27 78 68 A4 01 00 00
{274} normal block at 0x000001A4687869F0, 16 bytes long.
Data: <`yxh > 60 79 78 68 A4 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001A4687876C0, 16 bytes long.
Data: <8yxh > 38 79 78 68 A4 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001A4687805B0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{271} normal block at 0x000001A468787260, 16 bytes long.
Data: < yxh > 10 79 78 68 A4 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001A468787910, 992 bytes long.
Data: <`rxh xh > 60 72 78 68 A4 01 00 00 B0 05 78 68 A4 01 00 00
{106} normal block at 0x000001A468780250, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{105} normal block at 0x000001A46877BC60, 16 bytes long.
Data: < xh > 10 15 78 68 A4 01 00 00 00 00 00 00 00 00 00 00
{104} normal block at 0x000001A468781510, 40 bytes long.
Data: <` wh P xh > 60 BC 77 68 A4 01 00 00 50 02 78 68 A4 01 00 00
{83} normal block at 0x000001A46877BB20, 16 bytes long.
Data: < > 80 EA 9D 9A F6 7F 00 00 00 00 00 00 00 00 00 00
{82} normal block at 0x000001A46877B760, 16 bytes long.
Data: <@ > 40 E9 9D 9A F6 7F 00 00 00 00 00 00 00 00 00 00
{81} normal block at 0x000001A46877BF80, 16 bytes long.
Data: < W > F8 57 9A 9A F6 7F 00 00 00 00 00 00 00 00 00 00
{80} normal block at 0x000001A46877B2B0, 16 bytes long.
Data: < W > D8 57 9A 9A F6 7F 00 00 00 00 00 00 00 00 00 00
{79} normal block at 0x000001A46877BE90, 16 bytes long.
Data: <P > 50 04 9A 9A F6 7F 00 00 00 00 00 00 00 00 00 00
{78} normal block at 0x000001A46877B710, 16 bytes long.
Data: <0 > 30 04 9A 9A F6 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x000001A46877B6C0, 16 bytes long.
Data: < > E0 02 9A 9A F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000001A46877BE40, 16 bytes long.
Data: < > 10 04 9A 9A F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000001A46877BDF0, 16 bytes long.
Data: <p > 70 04 9A 9A F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001A46877B940, 16 bytes long.
Data: < > 18 C0 98 9A F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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