Task 38607043
| Name | hif2a_A39_A14_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a-0-6-RND8470_1 |
| Workunit | 31560666 |
| Created | 14 Apr 2026, 8:33:47 UTC |
| Sent | 14 Apr 2026, 8:34:00 UTC |
| Report deadline | 19 Apr 2026, 8:34:00 UTC |
| Received | 14 Apr 2026, 18:20:11 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 641444 |
| Run time | 3 hours 4 min 25 sec |
| CPU time | 2 hours 40 min 23 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 29,506.50 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 472.00 MB |
| Peak swap size | 5.05 GB |
| Peak disk usage | 3.53 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
16:58:02 (31596): wrapper (7.9.26016): starting
16:58:02 (31596): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A14_0.pdb
QB_A39_A14_0.xml
QB_A39_A14.inpcrd
QB_A39_A14_input.yaml
QB_A39_A14.pdb
QB_A39_A14.prmtop
QB_A39_A14_sys.xml
run.bat
run.sh
16:58:04 (31596): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:58:04 (31596): 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 'D:\Boinc\slots\13\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 'D:\Boinc\slots\13\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) : {3835412} normal block at 0x00000208B39DDE30, 8 bytes long.
Data: < > 00 00 F2 B3 08 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833966} normal block at 0x00000208B39CD9A0, 1080 bytes long.
Data: <h) > 68 29 00 00 CD CD CD CD 14 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x00000208B39CEC60, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
18:47:36 (8328): wrapper (7.9.26016): starting
18:47:36 (8328): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "D:\Boinc\slots\13\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
20:19:44 (8328): C:/Windows/system32/cmd.exe exited; CPU time 4755.468750
20:19:44 (8328): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 117234625 bytes.
Dumping objects ->
{1842} normal block at 0x0000020A9AEFF8C0, 48 bytes long.
Data: <PATH=D:\Boinc\sl> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C
{1831} normal block at 0x0000020A9AF01400, 32 bytes long.
Data: <HOME=D:\Boinc\sl> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C
{1820} normal block at 0x0000020A9AF01220, 32 bytes long.
Data: <TMP=D:\Boinc\slo> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 6F
{1809} normal block at 0x0000020A9AF00FE0, 32 bytes long.
Data: <TEMP=D:\Boinc\sl> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C
{1798} normal block at 0x0000020A9AF01D00, 32 bytes long.
Data: <TMPDIR=D:\Boinc\> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 5C
{1767} normal block at 0x0000020A9AEFF7E0, 48 bytes long.
Data: <PATH=D:\Boinc\sl> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C
..\api\boinc_api.cpp(309) : {1754} normal block at 0x0000020A9AF06440, 8 bytes long.
Data: < Q > 00 00 51 9B 0A 02 00 00
{309} normal block at 0x0000020A9AF06170, 8 bytes long.
Data: < k > 00 6B F0 9A 0A 02 00 00
{300} normal block at 0x0000020A9AEF2540, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x0000020A9AF063F0, 16 bytes long.
Data: < j > 08 6A F0 9A 0A 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000020A9AF05DB0, 16 bytes long.
Data: < i > E0 69 F0 9A 0A 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000020A9AF01760, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x0000020A9AF06670, 16 bytes long.
Data: < i > B8 69 F0 9A 0A 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000020A9AF063A0, 16 bytes long.
Data: < i > 90 69 F0 9A 0A 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000020A9AF05860, 16 bytes long.
Data: <hi > 68 69 F0 9A 0A 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000020A9AF06580, 16 bytes long.
Data: <@i > 40 69 F0 9A 0A 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000020A9AEFFA10, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x0000020A9AF06120, 16 bytes long.
Data: < > F8 F4 EE 9A 0A 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000020A9AF011C0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x0000020A9AF05D60, 16 bytes long.
Data: < > D0 F4 EE 9A 0A 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000020A9AF05950, 16 bytes long.
Data: < > A8 F4 EE 9A 0A 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000020A9AF06530, 16 bytes long.
Data: < > 80 F4 EE 9A 0A 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000020A9AF05810, 16 bytes long.
Data: <X > 58 F4 EE 9A 0A 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000020A9AF05900, 16 bytes long.
Data: <0 > 30 F4 EE 9A 0A 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000020A9AF065D0, 16 bytes long.
Data: < > 08 F4 EE 9A 0A 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000020A9AF01DC0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x0000020A9AF05AE0, 16 bytes long.
Data: < > E0 F3 EE 9A 0A 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000020A9AEEF3E0, 320 bytes long.
Data: < Z > E0 5A F0 9A 0A 02 00 00 C0 1D F0 9A 0A 02 00 00
{279} normal block at 0x0000020A9AF06350, 16 bytes long.
Data: < i > 20 69 F0 9A 0A 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000020A9AF061C0, 16 bytes long.
Data: < h > F8 68 F0 9A 0A 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000020A9AF01640, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x0000020A9AF06260, 16 bytes long.
Data: < h > D0 68 F0 9A 0A 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000020A9AF013A0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x0000020A9AF05A90, 16 bytes long.
Data: < h > 18 68 F0 9A 0A 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000020A9AF05D10, 16 bytes long.
Data: < g > F0 67 F0 9A 0A 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000020A9AF05BD0, 16 bytes long.
Data: < g > C8 67 F0 9A 0A 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000020A9AF05A40, 16 bytes long.
Data: < g > A0 67 F0 9A 0A 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000020A9AF05CC0, 16 bytes long.
Data: <xg > 78 67 F0 9A 0A 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000020A9AF064E0, 16 bytes long.
Data: <Pg > 50 67 F0 9A 0A 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000020A9AF05F40, 16 bytes long.
Data: <0 > 30 F9 EF 9A 0A 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000020A9AEFF930, 40 bytes long.
Data: <@_ > 40 5F F0 9A 0A 02 00 00 E0 F7 EF 9A 0A 02 00 00
{265} normal block at 0x0000020A9AF06210, 16 bytes long.
Data: <0g > 30 67 F0 9A 0A 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000020A9AF05C20, 16 bytes long.
Data: < g > 08 67 F0 9A 0A 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000020A9AF01160, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x0000020A9AF062B0, 16 bytes long.
Data: < f > E0 66 F0 9A 0A 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000020A9AF066E0, 992 bytes long.
Data: < b ` > B0 62 F0 9A 0A 02 00 00 60 11 F0 9A 0A 02 00 00
{97} normal block at 0x0000020A9AF01C40, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x0000020A9AEFD400, 16 bytes long.
Data: <P > 50 F8 EF 9A 0A 02 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x0000020A9AEFF850, 40 bytes long.
Data: < @ > 00 D4 EF 9A 0A 02 00 00 40 1C F0 9A 0A 02 00 00
{74} normal block at 0x0000020A9AEFDE50, 16 bytes long.
Data: < 2& > 80 EA 32 26 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000020A9AEFDD10, 16 bytes long.
Data: <@ 2& > 40 E9 32 26 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000020A9AEFDF40, 16 bytes long.
Data: < W/& > F8 57 2F 26 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000020A9AEFD900, 16 bytes long.
Data: < W/& > D8 57 2F 26 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000020A9AEFDBD0, 16 bytes long.
Data: <P /& > 50 04 2F 26 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000020A9AEFD6D0, 16 bytes long.
Data: <0 /& > 30 04 2F 26 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000020A9AEFDB80, 16 bytes long.
Data: < /& > E0 02 2F 26 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000020A9AEFDE00, 16 bytes long.
Data: < /& > 10 04 2F 26 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000020A9AEFD770, 16 bytes long.
Data: <p /& > 70 04 2F 26 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000020A9AEFD2C0, 16 bytes long.
Data: < -& > 18 C0 2D 26 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra