Task 38616300
| Name | hif2a_2_A02_A36_r0_4-QUICO_ATM_OpenFF_NAGL_hif2a_2-2-6-RND9399_0 |
| Workunit | 31568239 |
| Created | 17 Apr 2026, 19:38:03 UTC |
| Sent | 17 Apr 2026, 19:38:28 UTC |
| Report deadline | 22 Apr 2026, 19:38:28 UTC |
| Received | 18 Apr 2026, 7:34:33 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 639736 |
| Run time | 2 hours 0 min 21 sec |
| CPU time | 2 hours 0 min 21 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 41,021.30 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 486.43 MB |
| Peak swap size | 6.58 GB |
| Peak disk usage | 2.92 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
06:14:49 (14460): wrapper (7.9.26016): starting
06:14:49 (14460): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A36_0.pdb
QB_A02_A36_0.xml
QB_A02_A36.inpcrd
QB_A02_A36_input.yaml
QB_A02_A36.pdb
QB_A02_A36.prmtop
QB_A02_A36_sys.xml
run.bat
run.sh
06:14:50 (14460): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:14:50 (14460): 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) : {3835453} normal block at 0x000001651C91AAD0, 8 bytes long.
Data: < e > 00 00 DF 1C 65 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833968} normal block at 0x000001651C90D9D0, 1080 bytes long.
Data: <` > 60 A2 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001651C911680, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
07:47:31 (46116): wrapper (7.9.26016): starting
07:47:31 (46116): 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) : {1794} normal block at 0x000001944CE06360, 8 bytes long.
Data: < %M > 00 00 25 4D 94 01 00 00
..\lib\diagnostics_win.cpp(417) : {309} normal block at 0x000001944CE06B60, 1080 bytes long.
Data: <d > 64 BE 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
07:52:21 (36708): wrapper (7.9.26016): starting
07:52:21 (36708): 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) : {1794} normal block at 0x000001DD30156050, 8 bytes long.
Data: < g0 > 00 00 67 30 DD 01 00 00
..\lib\diagnostics_win.cpp(417) : {309} normal block at 0x000001DD30156B70, 1080 bytes long.
Data: < y > 8C 79 00 00 CD CD CD CD 90 01 00 00 00 00 00 00
Object dump complete.
07:56:59 (35016): wrapper (7.9.26016): starting
07:56:59 (35016): 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) : {1794} normal block at 0x00000222127D65E0, 8 bytes long.
Data: < " > 00 00 CB 12 22 02 00 00
..\lib\diagnostics_win.cpp(417) : {309} normal block at 0x00000222127D6B60, 1080 bytes long.
Data: < > 80 BD 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
08:02:00 (31752): wrapper (7.9.26016): starting
08:02:00 (31752): 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) : {1794} normal block at 0x000001F3AFBE64B0, 8 bytes long.
Data: < > 00 00 0F B0 F3 01 00 00
..\lib\diagnostics_win.cpp(417) : {309} normal block at 0x000001F3AFBE6B70, 1080 bytes long.
Data: < > DC 8C 00 00 CD CD CD CD C8 01 00 00 00 00 00 00
Object dump complete.
08:07:02 (39492): wrapper (7.9.26016): starting
08:07:02 (39492): 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) : {1794} normal block at 0x000002019C865C90, 8 bytes long.
Data: < > 00 00 D4 9C 01 02 00 00
..\lib\diagnostics_win.cpp(417) : {309} normal block at 0x000002019C866B70, 1080 bytes long.
Data: < @ > 88 40 00 00 CD CD CD CD B8 01 00 00 00 00 00 00
Object dump complete.
08:12:05 (5984): wrapper (7.9.26016): starting
08:12:05 (5984): 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) : {1794} normal block at 0x000001C0ABA46000, 8 bytes long.
Data: < > 00 00 E6 AB C0 01 00 00
..\lib\diagnostics_win.cpp(417) : {309} normal block at 0x000001C0ABA46B70, 1080 bytes long.
Data: < > A8 0C 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
Object dump complete.
08:21:46 (34444): wrapper (7.9.26016): starting
08:21:46 (34444): 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) : {1794} normal block at 0x00000224CED15880, 8 bytes long.
Data: < $ $ > 00 00 24 CF 24 02 00 00
..\lib\diagnostics_win.cpp(417) : {309} normal block at 0x00000224CED16B70, 1080 bytes long.
Data: <t > 74 08 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
08:26:48 (33924): wrapper (7.9.26016): starting
08:26:48 (33924): 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) : {1794} normal block at 0x000001804BC25DD0, 8 bytes long.
Data: < L > 00 00 08 4C 80 01 00 00
..\lib\diagnostics_win.cpp(417) : {309} normal block at 0x000001804BC26B70, 1080 bytes long.
Data: <pj > 70 6A 00 00 CD CD CD CD 98 01 00 00 00 00 00 00
Object dump complete.
08:31:51 (44756): wrapper (7.9.26016): starting
08:31:51 (44756): 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) : {1794} normal block at 0x000002002FF75B00, 8 bytes long.
Data: < C0 > 00 00 43 30 00 02 00 00
..\lib\diagnostics_win.cpp(417) : {309} normal block at 0x000002002FF76B70, 1080 bytes long.
Data: < > EC B8 00 00 CD CD CD CD 8C 01 00 00 00 00 00 00
Object dump complete.
08:36:53 (32548): wrapper (7.9.26016): starting
08:36:53 (32548): 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
09:34:17 (32548): C:/Windows/system32/cmd.exe exited; CPU time 3455.812500
09:34:17 (32548): 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: 70792208 bytes.
Dumping objects ->
{1882} normal block at 0x000002A2AD374E90, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1871} normal block at 0x000002A2AD374C60, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1860} normal block at 0x000002A2AD374CD0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1849} normal block at 0x000002A2AD374E20, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1838} normal block at 0x000002A2AD375130, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1807} normal block at 0x000002A2AD360A70, 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) : {1794} normal block at 0x000002A2AD375C40, 8 bytes long.
Data: < r > 00 00 72 AD A2 02 00 00
{310} normal block at 0x000002A2AD375BF0, 8 bytes long.
Data: <pk7 > 70 6B 37 AD A2 02 00 00
{301} normal block at 0x000002A2AD362720, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{300} normal block at 0x000002A2AD3762D0, 16 bytes long.
Data: <xj7 > 78 6A 37 AD A2 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000002A2AD376230, 16 bytes long.
Data: <Pj7 > 50 6A 37 AD A2 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000002A2AD36FA10, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{297} normal block at 0x000002A2AD375920, 16 bytes long.
Data: <(j7 > 28 6A 37 AD A2 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002A2AD375A60, 16 bytes long.
Data: < j7 > 00 6A 37 AD A2 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002A2AD376500, 16 bytes long.
Data: < i7 > D8 69 37 AD A2 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002A2AD376640, 16 bytes long.
Data: < i7 > B0 69 37 AD A2 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002A2AD3751A0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{292} normal block at 0x000002A2AD3764B0, 16 bytes long.
Data: < 6 > 08 0A 36 AD A2 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002A2AD36F710, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{290} normal block at 0x000002A2AD3761E0, 16 bytes long.
Data: < 6 > E0 09 36 AD A2 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002A2AD375E20, 16 bytes long.
Data: < 6 > B8 09 36 AD A2 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002A2AD375D30, 16 bytes long.
Data: < 6 > 90 09 36 AD A2 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002A2AD376050, 16 bytes long.
Data: <h 6 > 68 09 36 AD A2 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002A2AD375CE0, 16 bytes long.
Data: <@ 6 > 40 09 36 AD A2 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002A2AD375C90, 16 bytes long.
Data: < 6 > 18 09 36 AD A2 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002A2AD3704F0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{282} normal block at 0x000002A2AD376000, 16 bytes long.
Data: < 6 > F0 08 36 AD A2 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002A2AD3608F0, 320 bytes long.
Data: < `7 7 > 00 60 37 AD A2 02 00 00 F0 04 37 AD A2 02 00 00
{280} normal block at 0x000002A2AD376280, 16 bytes long.
Data: < i7 > 90 69 37 AD A2 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002A2AD3758D0, 16 bytes long.
Data: <hi7 > 68 69 37 AD A2 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002A2AD370490, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{277} normal block at 0x000002A2AD3766E0, 16 bytes long.
Data: <@i7 > 40 69 37 AD A2 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002A2AD36F6B0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{275} normal block at 0x000002A2AD3760A0, 16 bytes long.
Data: < h7 > 88 68 37 AD A2 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002A2AD375830, 16 bytes long.
Data: <`h7 > 60 68 37 AD A2 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002A2AD376140, 16 bytes long.
Data: <8h7 > 38 68 37 AD A2 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002A2AD375DD0, 16 bytes long.
Data: < h7 > 10 68 37 AD A2 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002A2AD375D80, 16 bytes long.
Data: < g7 > E8 67 37 AD A2 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002A2AD3760F0, 16 bytes long.
Data: < g7 > C0 67 37 AD A2 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002A2AD375FB0, 16 bytes long.
Data: < P7 > C0 50 37 AD A2 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002A2AD3750C0, 40 bytes long.
Data: < _7 p 6 > B0 5F 37 AD A2 02 00 00 70 0A 36 AD A2 02 00 00
{266} normal block at 0x000002A2AD3765F0, 16 bytes long.
Data: < g7 > A0 67 37 AD A2 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002A2AD376410, 16 bytes long.
Data: <xg7 > 78 67 37 AD A2 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002A2AD36FBF0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{263} normal block at 0x000002A2AD375F10, 16 bytes long.
Data: <Pg7 > 50 67 37 AD A2 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002A2AD376750, 992 bytes long.
Data: < _7 6 > 10 5F 37 AD A2 02 00 00 F0 FB 36 AD A2 02 00 00
{98} normal block at 0x000002A2AD36FCB0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{97} normal block at 0x000002A2AD36B3A0, 16 bytes long.
Data: < K7 > F0 4B 37 AD A2 02 00 00 00 00 00 00 00 00 00 00
{96} normal block at 0x000002A2AD374BF0, 40 bytes long.
Data: < 6 6 > A0 B3 36 AD A2 02 00 00 B0 FC 36 AD A2 02 00 00
{75} normal block at 0x000002A2AD36B1C0, 16 bytes long.
Data: < {X > 80 EA 7B 58 F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000002A2AD36AE50, 16 bytes long.
Data: <@ {X > 40 E9 7B 58 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000002A2AD36A8B0, 16 bytes long.
Data: < WxX > F8 57 78 58 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000002A2AD36B350, 16 bytes long.
Data: < WxX > D8 57 78 58 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002A2AD36A7C0, 16 bytes long.
Data: <P xX > 50 04 78 58 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002A2AD36AB80, 16 bytes long.
Data: <0 xX > 30 04 78 58 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002A2AD36AE00, 16 bytes long.
Data: < xX > E0 02 78 58 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002A2AD36ABD0, 16 bytes long.
Data: < xX > 10 04 78 58 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002A2AD36AAE0, 16 bytes long.
Data: <p xX > 70 04 78 58 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002A2AD36A770, 16 bytes long.
Data: < vX > 18 C0 76 58 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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