Task 38616639
| Name | HIF2A_2_A27_A19_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a_2-1-6-RND1600_1 |
| Workunit | 31568425 |
| Created | 17 Apr 2026, 21:51:18 UTC |
| Sent | 17 Apr 2026, 21:51:23 UTC |
| Report deadline | 22 Apr 2026, 21:51:23 UTC |
| Received | 18 Apr 2026, 16:09:51 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 464557 |
| Run time | 2 hours 51 min 10 sec |
| CPU time | 2 hours 50 min 43 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 10,075.27 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 401.77 MB |
| Peak swap size | 3.40 GB |
| Peak disk usage | 2.89 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
06:50:55 (4792): wrapper (7.9.26016): starting
06:50:55 (4792): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A19_0.pdb
QB_A27_A19_0.xml
QB_A27_A19.inpcrd
QB_A27_A19_input.yaml
QB_A27_A19.pdb
QB_A27_A19.prmtop
QB_A27_A19_sys.xml
run.bat
run.sh
06:50:57 (4792): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:50:57 (4792): 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:\BOINC\ProgramData\slots\1\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:\BOINC\ProgramData\slots\1\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) : {3835152} normal block at 0x000001F5A49275C0, 8 bytes long.
Data: < > 00 00 8D A4 F5 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833950} normal block at 0x000001F5A640C6F0, 1080 bytes long.
Data: << > 3C 10 00 00 CD CD CD CD C8 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001F5A4931C40, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
16:32:05 (2444): wrapper (7.9.26016): starting
16:32:05 (2444): 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 "C:\BOINC\ProgramData\slots\1\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
18:09:06 (2444): C:/Windows/system32/cmd.exe exited; CPU time 5827.500000
18:09:06 (2444): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 68710286 bytes.
Dumping objects ->
{1591} normal block at 0x0000024BDFEEE340, 48 bytes long.
Data: <PATH=C:\BOINC\Pr> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72
{1580} normal block at 0x0000024BDFEEDF50, 48 bytes long.
Data: <HOME=C:\BOINC\Pr> 48 4F 4D 45 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72
{1569} normal block at 0x0000024BDFEEE260, 48 bytes long.
Data: <TMP=C:\BOINC\Pro> 54 4D 50 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 6F
{1558} normal block at 0x0000024BDFEEE2D0, 48 bytes long.
Data: <TEMP=C:\BOINC\Pr> 54 45 4D 50 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72
{1547} normal block at 0x0000024BDFEEE180, 48 bytes long.
Data: <TMPDIR=C:\BOINC\> 54 4D 50 44 49 52 3D 43 3A 5C 42 4F 49 4E 43 5C
{1516} normal block at 0x0000024BDFED69B0, 64 bytes long.
Data: <PATH=C:\BOINC\Pr> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72
{1505} normal block at 0x0000024BDFEF3E90, 160 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) : {1502} normal block at 0x0000024BDFEF3470, 8 bytes long.
Data: < K > 00 00 E7 DF 4B 02 00 00
{898} normal block at 0x0000024BDFEDB540, 160 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{301} normal block at 0x0000024BDFEF3420, 8 bytes long.
Data: <`D K > 60 44 EF DF 4B 02 00 00
{292} normal block at 0x0000024BDFED6300, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{291} normal block at 0x0000024BDFEF3D30, 16 bytes long.
Data: <hC K > 68 43 EF DF 4B 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000024BDFEF3B50, 16 bytes long.
Data: <@C K > 40 43 EF DF 4B 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000024BDFEEBFB0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{288} normal block at 0x0000024BDFEF3CE0, 16 bytes long.
Data: < C K > 18 43 EF DF 4B 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000024BDFEF3920, 16 bytes long.
Data: < B K > F0 42 EF DF 4B 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000024BDFEF3BF0, 16 bytes long.
Data: < B K > C8 42 EF DF 4B 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000024BDFEF3290, 16 bytes long.
Data: < B K > A0 42 EF DF 4B 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000024BDFEEE110, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x0000024BDFEF31A0, 16 bytes long.
Data: < b K > 98 62 ED DF 4B 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000024BDFEEC730, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x0000024BDFEF3880, 16 bytes long.
Data: <pb K > 70 62 ED DF 4B 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000024BDFEF3830, 16 bytes long.
Data: <Hb K > 48 62 ED DF 4B 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000024BDFEF38D0, 16 bytes long.
Data: < b K > 20 62 ED DF 4B 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000024BDFEF3790, 16 bytes long.
Data: < a K > F8 61 ED DF 4B 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000024BDFEF36F0, 16 bytes long.
Data: < a K > D0 61 ED DF 4B 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000024BDFEF3AB0, 16 bytes long.
Data: < a K > A8 61 ED DF 4B 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000024BDFEEC490, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{273} normal block at 0x0000024BDFEF3C90, 16 bytes long.
Data: < a K > 80 61 ED DF 4B 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000024BDFED6180, 320 bytes long.
Data: < < K K > 90 3C EF DF 4B 02 00 00 90 C4 EE DF 4B 02 00 00
{271} normal block at 0x0000024BDFEF32E0, 16 bytes long.
Data: < B K > 80 42 EF DF 4B 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000024BDFEF3A10, 16 bytes long.
Data: <XB K > 58 42 EF DF 4B 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000024BDFEEC370, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{268} normal block at 0x0000024BDFEF3D80, 16 bytes long.
Data: <0B K > 30 42 EF DF 4B 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000024BDFEEC070, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{266} normal block at 0x0000024BDFEF39C0, 16 bytes long.
Data: <xA K > 78 41 EF DF 4B 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000024BDFEF3010, 16 bytes long.
Data: <PA K > 50 41 EF DF 4B 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000024BDFEF37E0, 16 bytes long.
Data: <(A K > 28 41 EF DF 4B 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000024BDFEF3600, 16 bytes long.
Data: < A K > 00 41 EF DF 4B 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000024BDFEF3E20, 16 bytes long.
Data: < @ K > D8 40 EF DF 4B 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000024BDFEF35B0, 16 bytes long.
Data: < @ K > B0 40 EF DF 4B 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000024BDFEF3240, 16 bytes long.
Data: < K > E0 DE EE DF 4B 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000024BDFEEDEE0, 40 bytes long.
Data: <@2 K i K > 40 32 EF DF 4B 02 00 00 B0 69 ED DF 4B 02 00 00
{257} normal block at 0x0000024BDFEF3100, 16 bytes long.
Data: < @ K > 90 40 EF DF 4B 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000024BDFEF3560, 16 bytes long.
Data: <h@ K > 68 40 EF DF 4B 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000024BDFEEC310, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{254} normal block at 0x0000024BDFEF2FC0, 16 bytes long.
Data: <@@ K > 40 40 EF DF 4B 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x0000024BDFEF4040, 992 bytes long.
Data: < / K K > C0 2F EF DF 4B 02 00 00 10 C3 EE DF 4B 02 00 00
{89} normal block at 0x0000024BDFEEBBF0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x0000024BDFEE6F70, 16 bytes long.
Data: < K > F0 E1 EE DF 4B 02 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x0000024BDFEEE1F0, 40 bytes long.
Data: <po K K > 70 6F EE DF 4B 02 00 00 F0 BB EE DF 4B 02 00 00
{66} normal block at 0x0000024BDFEE6F20, 16 bytes long.
Data: < > 80 EA B4 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000024BDFEE6ED0, 16 bytes long.
Data: <@ > 40 E9 B4 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000024BDFEE76A0, 16 bytes long.
Data: < W > F8 57 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000024BDFEE7BF0, 16 bytes long.
Data: < W > D8 57 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000024BDFEE72E0, 16 bytes long.
Data: <P > 50 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000024BDFEE7650, 16 bytes long.
Data: <0 > 30 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000024BDFEE6E80, 16 bytes long.
Data: < > E0 02 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000024BDFEE7240, 16 bytes long.
Data: < > 10 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000024BDFEE6E30, 16 bytes long.
Data: <p > 70 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000024BDFEE7150, 16 bytes long.
Data: < > 18 C0 AF 9E F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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