Task 38614750
| Name | hif2a_2_A27_A10_r0_5-QUICO_ATM_OpenFF_NAGL_hif2a_2-0-6-RND9776_0 |
| Workunit | 31567109 |
| Created | 17 Apr 2026, 13:43:43 UTC |
| Sent | 17 Apr 2026, 13:47:47 UTC |
| Report deadline | 22 Apr 2026, 13:47:47 UTC |
| Received | 17 Apr 2026, 19:05:04 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651951 |
| Run time | 1 hours 48 min 48 sec |
| CPU time | 1 hours 27 min 30 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 37,797.00 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 435.82 MB |
| Peak swap size | 3.57 GB |
| Peak disk usage | 2.88 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
15:48:23 (2632): wrapper (7.9.26016): starting
15:48:23 (2632): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A10_0.pdb
QB_A27_A10_0.xml
QB_A27_A10.inpcrd
QB_A27_A10_input.yaml
QB_A27_A10.pdb
QB_A27_A10.prmtop
QB_A27_A10_sys.xml
run.bat
run.sh
15:48:24 (2632): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:48:24 (2632): 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) : {3835489} normal block at 0x000001E53E3DE7D0, 8 bytes long.
Data: < > > 00 00 9C 3E E5 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x000001E5400D6550, 1080 bytes long.
Data: <06 > 30 36 00 00 CD CD CD CD 08 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001E53E3D2540, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
16:01:14 (3296): wrapper (7.9.26016): starting
16:01:14 (3296): 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) : {1835} normal block at 0x00000200E7C06710, 8 bytes long.
Data: < > 00 00 05 E8 00 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x00000200E7C07140, 1080 bytes long.
Data: < _ > E4 5F 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
16:42:31 (17292): wrapper (7.9.26016): starting
16:42:31 (17292): 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) : {1835} normal block at 0x000001D9C8185BD0, 8 bytes long.
Data: < c > 00 00 63 C8 D9 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001D9C8186E70, 1080 bytes long.
Data: < j > E4 6A 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
18:13:49 (27508): wrapper (7.9.26016): starting
18:13:49 (27508): 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) : {1835} normal block at 0x0000017ED43764B0, 8 bytes long.
Data: < ~ > 00 00 99 D4 7E 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000017ED43771B0, 1080 bytes long.
Data: < M > B8 4D 00 00 CD CD CD CD B8 01 00 00 00 00 00 00
Object dump complete.
18:44:41 (15400): wrapper (7.9.26016): starting
18:44:41 (15400): 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) : {1835} normal block at 0x00000265D9B765F0, 8 bytes long.
Data: < C e > 00 00 43 DB 65 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x00000265D9B771B0, 1080 bytes long.
Data: < ` > EC 60 00 00 CD CD CD CD C0 01 00 00 00 00 00 00
Object dump complete.
19:16:26 (29700): wrapper (7.9.26016): starting
19:16:26 (29700): 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) : {1835} normal block at 0x0000020407F874F0, 8 bytes long.
Data: < ] > 00 00 5D 08 04 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000020407F88510, 1080 bytes long.
Data: < 0 > 04 30 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
19:27:30 (20352): wrapper (7.9.26016): starting
19:27:30 (20352): 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) : {1835} normal block at 0x0000017AE9E67480, 8 bytes long.
Data: < ' z > 00 00 27 EA 7A 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000017AE9E68450, 1080 bytes long.
Data: <0x > 30 78 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
19:48:23 (5060): wrapper (7.9.26016): starting
19:48:23 (5060): 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) : {1835} normal block at 0x00000234664268C0, 8 bytes long.
Data: < f4 > 00 00 89 66 34 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x00000234664271B0, 1080 bytes long.
Data: < F > B0 46 00 00 CD CD CD CD 8C 01 00 00 00 00 00 00
Object dump complete.
20:33:26 (30496): wrapper (7.9.26016): starting
20:33:26 (30496): 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
21:04:41 (30496): C:/Windows/system32/cmd.exe exited; CPU time 1373.640625
21:04:41 (30496): 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: 36402880 bytes.
Dumping objects ->
{1923} normal block at 0x000001E2D7E85650, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1912} normal block at 0x000001E2D7E853B0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1901} normal block at 0x000001E2D7E855E0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1890} normal block at 0x000001E2D7E851F0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1879} normal block at 0x000001E2D7E85340, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1848} normal block at 0x000001E2D7E6BFD0, 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) : {1835} normal block at 0x000001E2D7E86AB0, 8 bytes long.
Data: < > 00 00 E3 D7 E2 01 00 00
{305} normal block at 0x000001E2D7E87640, 8 bytes long.
Data: <`| > 60 7C E8 D7 E2 01 00 00
{296} normal block at 0x000001E2D7E6E8E0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000001E2D7E87500, 16 bytes long.
Data: <h{ > 68 7B E8 D7 E2 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001E2D7E86880, 16 bytes long.
Data: <@{ > 40 7B E8 D7 E2 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001E2D7E80FB0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000001E2D7E86FB0, 16 bytes long.
Data: < { > 18 7B E8 D7 E2 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001E2D7E874B0, 16 bytes long.
Data: < z > F0 7A E8 D7 E2 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001E2D7E86A60, 16 bytes long.
Data: < z > C8 7A E8 D7 E2 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001E2D7E87730, 16 bytes long.
Data: < z > A0 7A E8 D7 E2 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001E2D7E85180, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000001E2D7E86E20, 16 bytes long.
Data: < > 08 FF E6 D7 E2 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001E2D7E806B0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000001E2D7E86F60, 16 bytes long.
Data: < > E0 FE E6 D7 E2 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001E2D7E87460, 16 bytes long.
Data: < > B8 FE E6 D7 E2 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E2D7E87780, 16 bytes long.
Data: < > 90 FE E6 D7 E2 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001E2D7E87320, 16 bytes long.
Data: <h > 68 FE E6 D7 E2 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001E2D7E872D0, 16 bytes long.
Data: <@ > 40 FE E6 D7 E2 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001E2D7E87000, 16 bytes long.
Data: < > 18 FE E6 D7 E2 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001E2D7E80F50, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000001E2D7E86BF0, 16 bytes long.
Data: < > F0 FD E6 D7 E2 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001E2D7E6FDF0, 320 bytes long.
Data: < k P > F0 6B E8 D7 E2 01 00 00 50 0F E8 D7 E2 01 00 00
{275} normal block at 0x000001E2D7E86C40, 16 bytes long.
Data: < z > 80 7A E8 D7 E2 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001E2D7E87230, 16 bytes long.
Data: <Xz > 58 7A E8 D7 E2 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001E2D7E80650, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000001E2D7E86DD0, 16 bytes long.
Data: <0z > 30 7A E8 D7 E2 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001E2D7E80EF0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000001E2D7E86EC0, 16 bytes long.
Data: <xy > 78 79 E8 D7 E2 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001E2D7E871E0, 16 bytes long.
Data: <Py > 50 79 E8 D7 E2 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001E2D7E87140, 16 bytes long.
Data: <(y > 28 79 E8 D7 E2 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001E2D7E86E70, 16 bytes long.
Data: < y > 00 79 E8 D7 E2 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001E2D7E87280, 16 bytes long.
Data: < x > D8 78 E8 D7 E2 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001E2D7E86BA0, 16 bytes long.
Data: < x > B0 78 E8 D7 E2 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001E2D7E87190, 16 bytes long.
Data: <pU > 70 55 E8 D7 E2 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001E2D7E85570, 40 bytes long.
Data: < q > 90 71 E8 D7 E2 01 00 00 D0 BF E6 D7 E2 01 00 00
{261} normal block at 0x000001E2D7E86F10, 16 bytes long.
Data: < x > 90 78 E8 D7 E2 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001E2D7E86970, 16 bytes long.
Data: <hx > 68 78 E8 D7 E2 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001E2D7E80B90, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000001E2D7E869C0, 16 bytes long.
Data: <@x > 40 78 E8 D7 E2 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001E2D7E87840, 992 bytes long.
Data: < i > C0 69 E8 D7 E2 01 00 00 90 0B E8 D7 E2 01 00 00
{93} normal block at 0x000001E2D7E80DD0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000001E2D7E7E940, 16 bytes long.
Data: < R > D0 52 E8 D7 E2 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001E2D7E852D0, 40 bytes long.
Data: <@ > 40 E9 E7 D7 E2 01 00 00 D0 0D E8 D7 E2 01 00 00
{70} normal block at 0x000001E2D7E7E260, 16 bytes long.
Data: < C > 80 EA 43 DD F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001E2D7E7E670, 16 bytes long.
Data: <@ C > 40 E9 43 DD F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001E2D7E7E8F0, 16 bytes long.
Data: < W@ > F8 57 40 DD F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001E2D7E7E710, 16 bytes long.
Data: < W@ > D8 57 40 DD F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001E2D7E7EA80, 16 bytes long.
Data: <P @ > 50 04 40 DD F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001E2D7E7E030, 16 bytes long.
Data: <0 @ > 30 04 40 DD F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001E2D7E7E8A0, 16 bytes long.
Data: < @ > E0 02 40 DD F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001E2D7E7EC10, 16 bytes long.
Data: < @ > 10 04 40 DD F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001E2D7E7E850, 16 bytes long.
Data: <p @ > 70 04 40 DD F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001E2D7E7DF90, 16 bytes long.
Data: < > > 18 C0 3E DD F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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