Task 38617763
| Name | p38_A27_A22_r0_2-QUICO_ATM_OpenFF_p38-3-6-RND5908_0 |
| Workunit | 31569364 |
| Created | 18 Apr 2026, 7:04:44 UTC |
| Sent | 18 Apr 2026, 7:04:51 UTC |
| Report deadline | 23 Apr 2026, 7:04:51 UTC |
| Received | 24 Apr 2026, 16:47:56 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 617454 |
| Run time | 5 hours 16 min 52 sec |
| CPU time | 5 hours 0 min 56 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 37,179.55 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 639.32 MB |
| Peak swap size | 8.49 GB |
| Peak disk usage | 3.08 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
21:58:55 (24584): wrapper (7.9.26016): starting
21:58:58 (24584): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
20:33:40 (4336): wrapper (7.9.26016): starting
20:33:40 (4336): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A22_0.pdb
QB_A27_A22_0.xml
QB_A27_A22.inpcrd
QB_A27_A22_input.yaml
QB_A27_A22.pdb
QB_A27_A22.prmtop
QB_A27_A22_sys.xml
run.bat
run.sh
20:33:44 (4336): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:33:44 (4336): 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\Data\slots\2\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\Data\slots\2\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) : {1538} normal block at 0x0000018D97BC6090, 8 bytes long.
Data: < > 00 00 B3 97 8D 01 00 00
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x0000018D97BC5030, 1080 bytes long.
Data: < d > DC 64 00 00 CD CD CD CD D8 01 00 00 00 00 00 00
Object dump complete.
14:40:18 (25076): wrapper (7.9.26016): starting
14:40:18 (25076): 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\Data\slots\2\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
18:46:59 (25076): C:/Windows/system32/cmd.exe exited; CPU time 14083.156250
18:46:59 (25076): called boinc_finish(0)
0 bytes in 0 Free Blocks.
458 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: 291863155 bytes.
Dumping objects ->
{1628} normal block at 0x00000225EBED3F10, 48 bytes long.
Data: <PATH=D:\Boinc\Da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61
{1617} normal block at 0x00000225EBED0C30, 32 bytes long.
Data: <HOME=D:\Boinc\Da> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61
{1606} normal block at 0x00000225EBED1170, 32 bytes long.
Data: <TMP=D:\Boinc\Dat> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61 74
{1595} normal block at 0x00000225EBED1410, 32 bytes long.
Data: <TEMP=D:\Boinc\Da> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61
{1584} normal block at 0x00000225EBED10B0, 32 bytes long.
Data: <TMPDIR=D:\Boinc\> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 5C
{1553} normal block at 0x00000225EBED3CE0, 48 bytes long.
Data: <PATH=D:\Boinc\Da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 44 61
{1542} normal block at 0x00000225EBEBC250, 141 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) : {1539} normal block at 0x00000225EBED6360, 8 bytes long.
Data: < = % > 00 00 3D EC 25 02 00 00
{915} normal block at 0x00000225EBEBE4D0, 141 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{304} normal block at 0x00000225EBED5E10, 8 bytes long.
Data: <0P % > 30 50 ED EB 25 02 00 00
{295} normal block at 0x00000225EBEC1AA0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x00000225EBED6270, 16 bytes long.
Data: <xi % > 78 69 ED EB 25 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000225EBED5D20, 16 bytes long.
Data: <Pi % > 50 69 ED EB 25 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000225EBED1290, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x00000225EBED6400, 16 bytes long.
Data: <(i % > 28 69 ED EB 25 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000225EBED5F50, 16 bytes long.
Data: < i % > 00 69 ED EB 25 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000225EBED5820, 16 bytes long.
Data: < h % > D8 68 ED EB 25 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000225EBED65E0, 16 bytes long.
Data: < h % > B0 68 ED EB 25 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000225EBED3C00, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x00000225EBED59B0, 16 bytes long.
Data: < % > 98 EF EB EB 25 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000225EBED1230, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x00000225EBED6220, 16 bytes long.
Data: <p % > 70 EF EB EB 25 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000225EBED5EB0, 16 bytes long.
Data: <H % > 48 EF EB EB 25 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000225EBED6090, 16 bytes long.
Data: < % > 20 EF EB EB 25 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000225EBED5E60, 16 bytes long.
Data: < % > F8 EE EB EB 25 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000225EBED57D0, 16 bytes long.
Data: < % > D0 EE EB EB 25 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000225EBED64A0, 16 bytes long.
Data: < % > A8 EE EB EB 25 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000225EBED0B70, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x00000225EBED5CD0, 16 bytes long.
Data: < % > 80 EE EB EB 25 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000225EBEBEE80, 320 bytes long.
Data: < \ % p % > D0 5C ED EB 25 02 00 00 70 0B ED EB 25 02 00 00
{274} normal block at 0x00000225EBED5780, 16 bytes long.
Data: < h % > 90 68 ED EB 25 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000225EBED5A00, 16 bytes long.
Data: <hh % > 68 68 ED EB 25 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000225EBED0B10, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x00000225EBED61D0, 16 bytes long.
Data: <@h % > 40 68 ED EB 25 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000225EBED1770, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x00000225EBED5960, 16 bytes long.
Data: < g % > 88 67 ED EB 25 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000225EBED5FF0, 16 bytes long.
Data: <`g % > 60 67 ED EB 25 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000225EBED5F00, 16 bytes long.
Data: <8g % > 38 67 ED EB 25 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000225EBED6310, 16 bytes long.
Data: < g % > 10 67 ED EB 25 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000225EBED5910, 16 bytes long.
Data: < f % > E8 66 ED EB 25 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000225EBED56E0, 16 bytes long.
Data: < f % > C0 66 ED EB 25 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000225EBED63B0, 16 bytes long.
Data: < = % > C0 3D ED EB 25 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000225EBED3DC0, 40 bytes long.
Data: < c % < % > B0 63 ED EB 25 02 00 00 E0 3C ED EB 25 02 00 00
{260} normal block at 0x00000225EBED5730, 16 bytes long.
Data: < f % > A0 66 ED EB 25 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000225EBED6450, 16 bytes long.
Data: <xf % > 78 66 ED EB 25 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000225EBED16B0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x00000225EBED62C0, 16 bytes long.
Data: <Pf % > 50 66 ED EB 25 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000225EBED6650, 992 bytes long.
Data: < b % % > C0 62 ED EB 25 02 00 00 B0 16 ED EB 25 02 00 00
{92} normal block at 0x00000225EBED0E10, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x00000225EBECDEF0, 16 bytes long.
Data: < : % > B0 3A ED EB 25 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x00000225EBED3AB0, 40 bytes long.
Data: < % % > F0 DE EC EB 25 02 00 00 10 0E ED EB 25 02 00 00
{69} normal block at 0x00000225EBECDC70, 16 bytes long.
Data: < k > 80 EA 6B 81 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000225EBECDC20, 16 bytes long.
Data: <@ k > 40 E9 6B 81 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000225EBECD8B0, 16 bytes long.
Data: < Wh > F8 57 68 81 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000225EBECD630, 16 bytes long.
Data: < Wh > D8 57 68 81 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000225EBECDF40, 16 bytes long.
Data: <P h > 50 04 68 81 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000225EBECD4F0, 16 bytes long.
Data: <0 h > 30 04 68 81 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000225EBECD5E0, 16 bytes long.
Data: < h > E0 02 68 81 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000225EBECD720, 16 bytes long.
Data: < h > 10 04 68 81 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000225EBECDDB0, 16 bytes long.
Data: <p h > 70 04 68 81 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000225EBECD7C0, 16 bytes long.
Data: < f > 18 C0 66 81 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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