Task 38621475
| Name | hif2a_A01_A37_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-2-6-RND6714_1 |
| Workunit | 31563326 |
| Created | 20 Apr 2026, 9:44:42 UTC |
| Sent | 20 Apr 2026, 9:44:53 UTC |
| Report deadline | 25 Apr 2026, 9:44:53 UTC |
| Received | 20 Apr 2026, 18:09:00 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 630626 |
| Run time | 1 hours 48 min 22 sec |
| CPU time | 1 hours 48 min 22 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 40,330.14 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 465.88 MB |
| Peak swap size | 5.05 GB |
| Peak disk usage | 1.54 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:34:22 (27640): wrapper (7.9.26016): starting
10:34:22 (27640): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A37_0.pdb
QB_A01_A37_0.xml
QB_A01_A37.inpcrd
QB_A01_A37_input.yaml
QB_A01_A37.pdb
QB_A01_A37.prmtop
QB_A01_A37_sys.xml
run.bat
run.sh
10:34:23 (27640): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:34:23 (27640): 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) : {3835488} normal block at 0x0000022FE4AAE500, 8 bytes long.
Data: < / > 00 00 A8 E4 2F 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x0000022FE67B5490, 1080 bytes long.
Data: < ~ > 84 7E 00 00 CD CD CD CD F0 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000022FE4AA1330, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
12:14:37 (12924): wrapper (7.9.26016): starting
12:14:37 (12924): 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) : {1833} normal block at 0x0000020740C96BB0, 8 bytes long.
Data: < A > 00 00 1A 41 07 02 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x0000020740C97540, 1080 bytes long.
Data: <,t > 2C 74 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
12:29:06 (18952): wrapper (7.9.26016): starting
12:29:06 (18952): 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) : {1833} normal block at 0x0000025CD1A677E0, 8 bytes long.
Data: < \ > 00 00 05 D2 5C 02 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x0000025CD1A684E0, 1080 bytes long.
Data: < > B4 04 00 00 CD CD CD CD 8C 01 00 00 00 00 00 00
Object dump complete.
13:11:57 (368): wrapper (7.9.26016): starting
13:11:57 (368): 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
14:08:46 (368): C:/Windows/system32/cmd.exe exited; CPU time 3336.937500
14:08:46 (368): 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: 73880444 bytes.
Dumping objects ->
{1921} normal block at 0x000001B3C61B59A0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1910} normal block at 0x000001B3C61B5850, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1899} normal block at 0x000001B3C61B5540, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1888} normal block at 0x000001B3C61B5620, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1877} normal block at 0x000001B3C61B55B0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1846} normal block at 0x000001B3C61A0C50, 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) : {1833} normal block at 0x000001B3C61B6B00, 8 bytes long.
Data: < > 00 00 13 C6 B3 01 00 00
{306} normal block at 0x000001B3C61B6970, 8 bytes long.
Data: <0u > 30 75 1B C6 B3 01 00 00
{297} normal block at 0x000001B3C61A29B0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x000001B3C61B6830, 16 bytes long.
Data: <8t > 38 74 1B C6 B3 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001B3C61B6330, 16 bytes long.
Data: < t > 10 74 1B C6 B3 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001B3C61B0880, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x000001B3C61B62E0, 16 bytes long.
Data: < s > E8 73 1B C6 B3 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001B3C61B7050, 16 bytes long.
Data: < s > C0 73 1B C6 B3 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001B3C61B6A60, 16 bytes long.
Data: < s > 98 73 1B C6 B3 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001B3C61B6290, 16 bytes long.
Data: <ps > 70 73 1B C6 B3 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001B3C61B58C0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x000001B3C61B6420, 16 bytes long.
Data: <( > 28 F7 19 C6 B3 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001B3C61B03A0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x000001B3C61B6E20, 16 bytes long.
Data: < > 00 F7 19 C6 B3 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001B3C61B6AB0, 16 bytes long.
Data: < > D8 F6 19 C6 B3 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001B3C61B6F60, 16 bytes long.
Data: < > B0 F6 19 C6 B3 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001B3C61B6E70, 16 bytes long.
Data: < > 88 F6 19 C6 B3 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001B3C61B64C0, 16 bytes long.
Data: <` > 60 F6 19 C6 B3 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001B3C61B67E0, 16 bytes long.
Data: <8 > 38 F6 19 C6 B3 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001B3C61B0280, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x000001B3C61B63D0, 16 bytes long.
Data: < > 10 F6 19 C6 B3 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001B3C619F610, 320 bytes long.
Data: < c > D0 63 1B C6 B3 01 00 00 80 02 1B C6 B3 01 00 00
{276} normal block at 0x000001B3C61B6F10, 16 bytes long.
Data: <Ps > 50 73 1B C6 B3 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001B3C61B6740, 16 bytes long.
Data: <(s > 28 73 1B C6 B3 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001B3C61B0040, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x000001B3C61B6D30, 16 bytes long.
Data: < s > 00 73 1B C6 B3 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001B3C61AFBC0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x000001B3C61B66A0, 16 bytes long.
Data: <Hr > 48 72 1B C6 B3 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001B3C61B70A0, 16 bytes long.
Data: < r > 20 72 1B C6 B3 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001B3C61B6920, 16 bytes long.
Data: < q > F8 71 1B C6 B3 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001B3C61B6A10, 16 bytes long.
Data: < q > D0 71 1B C6 B3 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001B3C61B6790, 16 bytes long.
Data: < q > A8 71 1B C6 B3 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001B3C61B6510, 16 bytes long.
Data: < q > 80 71 1B C6 B3 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001B3C61B69C0, 16 bytes long.
Data: < [ > D0 5B 1B C6 B3 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001B3C61B5BD0, 40 bytes long.
Data: < i P > C0 69 1B C6 B3 01 00 00 50 0C 1A C6 B3 01 00 00
{262} normal block at 0x000001B3C61B68D0, 16 bytes long.
Data: <`q > 60 71 1B C6 B3 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001B3C61B6470, 16 bytes long.
Data: <8q > 38 71 1B C6 B3 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001B3C61B0820, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x000001B3C61B6880, 16 bytes long.
Data: < q > 10 71 1B C6 B3 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001B3C61B7110, 992 bytes long.
Data: < h > 80 68 1B C6 B3 01 00 00 20 08 1B C6 B3 01 00 00
{94} normal block at 0x000001B3C61B0580, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x000001B3C61ADB50, 16 bytes long.
Data: <` > 60 E8 19 C6 B3 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000001B3C619E860, 40 bytes long.
Data: <P > 50 DB 1A C6 B3 01 00 00 80 05 1B C6 B3 01 00 00
{71} normal block at 0x000001B3C61AD970, 16 bytes long.
Data: < u > 80 EA 1E 75 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001B3C61ADE20, 16 bytes long.
Data: <@ u > 40 E9 1E 75 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001B3C61AD920, 16 bytes long.
Data: < W u > F8 57 1B 75 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001B3C61AE5F0, 16 bytes long.
Data: < W u > D8 57 1B 75 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001B3C61AE3C0, 16 bytes long.
Data: <P u > 50 04 1B 75 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001B3C61ADA60, 16 bytes long.
Data: <0 u > 30 04 1B 75 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001B3C61ADBA0, 16 bytes long.
Data: < u > E0 02 1B 75 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001B3C61AE320, 16 bytes long.
Data: < u > 10 04 1B 75 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001B3C61ADB00, 16 bytes long.
Data: <p u > 70 04 1B 75 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001B3C61ADDD0, 16 bytes long.
Data: < u > 18 C0 19 75 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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