Task 38622112
| Name | p38_A27_A06_r0_4-QUICO_ATM_OpenFF_p38-2-6-RND8206_2 |
| Workunit | 31563708 |
| Created | 20 Apr 2026, 14:00:34 UTC |
| Sent | 20 Apr 2026, 14:00:38 UTC |
| Report deadline | 25 Apr 2026, 14:00:38 UTC |
| Received | 20 Apr 2026, 23:24:22 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 629577 |
| Run time | 2 hours 46 min 40 sec |
| CPU time | 2 hours 33 min 17 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 53,463.85 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 704.48 MB |
| Peak swap size | 10.00 GB |
| Peak disk usage | 3.08 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
16:27:08 (54544): wrapper (7.9.26016): starting
16:27:08 (54544): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A06_0.pdb
QB_A27_A06_0.xml
QB_A27_A06.inpcrd
QB_A27_A06_input.yaml
QB_A27_A06.pdb
QB_A27_A06.prmtop
QB_A27_A06_sys.xml
run.bat
run.sh
16:27:09 (54544): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:27:09 (54544): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835458} normal block at 0x000002619A77E470, 8 bytes long.
Data: < s a > 00 00 73 9A 61 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x000002619C4E4620, 1080 bytes long.
Data: < > B0 D9 00 00 CD CD CD CD B4 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002619A7717F0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
16:27:10 (47904): wrapper (7.9.26016): starting
16:27:10 (47904): 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\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:\ProgramData\BOINC\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) : {1802} normal block at 0x000001E5EC9A69C0, 8 bytes long.
Data: < > 00 00 94 EC E5 01 00 00
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x000001E5EC9A7440, 1080 bytes long.
Data: < > 88 B7 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
Object dump complete.
16:37:19 (55764): wrapper (7.9.26016): starting
16:37:19 (55764): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
19:23:58 (55764): C:/Windows/system32/cmd.exe exited; CPU time 9197.703125
19:23:58 (55764): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 212752864 bytes.
Dumping objects ->
{1891} normal block at 0x000002519A825BA0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1880} normal block at 0x000002519A825970, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1869} normal block at 0x000002519A825900, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1858} normal block at 0x000002519A825890, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1847} normal block at 0x000002519A825510, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1816} normal block at 0x000002519A80FEC0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1805} normal block at 0x000002519A810B70, 102 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) : {1802} normal block at 0x000002519A826F60, 8 bytes long.
Data: < Q > 00 00 CB 9A 51 02 00 00
{1029} normal block at 0x000002519A80FE10, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{307} normal block at 0x000002519A8262E0, 8 bytes long.
Data: < t Q > 90 74 82 9A 51 02 00 00
{298} normal block at 0x000002519A812430, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x000002519A826240, 16 bytes long.
Data: < s Q > 98 73 82 9A 51 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002519A8269C0, 16 bytes long.
Data: <ps Q > 70 73 82 9A 51 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002519A8204A0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x000002519A826830, 16 bytes long.
Data: <Hs Q > 48 73 82 9A 51 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002519A8261F0, 16 bytes long.
Data: < s Q > 20 73 82 9A 51 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002519A826C90, 16 bytes long.
Data: < r Q > F8 72 82 9A 51 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002519A8265B0, 16 bytes long.
Data: < r Q > D0 72 82 9A 51 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002519A8254A0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x000002519A8266F0, 16 bytes long.
Data: < / Q > F8 2F 81 9A 51 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002519A820440, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x000002519A826470, 16 bytes long.
Data: < / Q > D0 2F 81 9A 51 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002519A826510, 16 bytes long.
Data: < / Q > A8 2F 81 9A 51 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002519A826380, 16 bytes long.
Data: < / Q > 80 2F 81 9A 51 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002519A826650, 16 bytes long.
Data: <X/ Q > 58 2F 81 9A 51 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002519A826100, 16 bytes long.
Data: <0/ Q > 30 2F 81 9A 51 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002519A826E70, 16 bytes long.
Data: < / Q > 08 2F 81 9A 51 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002519A820B60, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x000002519A826290, 16 bytes long.
Data: < . Q > E0 2E 81 9A 51 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002519A812EE0, 320 bytes long.
Data: < b Q ` Q > 90 62 82 9A 51 02 00 00 60 0B 82 9A 51 02 00 00
{277} normal block at 0x000002519A826E20, 16 bytes long.
Data: < r Q > B0 72 82 9A 51 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002519A826330, 16 bytes long.
Data: < r Q > 88 72 82 9A 51 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002519A820080, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x000002519A826420, 16 bytes long.
Data: <`r Q > 60 72 82 9A 51 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002519A8209E0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x000002519A826970, 16 bytes long.
Data: < q Q > A8 71 82 9A 51 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002519A826A10, 16 bytes long.
Data: < q Q > 80 71 82 9A 51 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002519A826BF0, 16 bytes long.
Data: <Xq Q > 58 71 82 9A 51 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002519A8267E0, 16 bytes long.
Data: <0q Q > 30 71 82 9A 51 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002519A826560, 16 bytes long.
Data: < q Q > 08 71 82 9A 51 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002519A826DD0, 16 bytes long.
Data: < p Q > E0 70 82 9A 51 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002519A8266A0, 16 bytes long.
Data: <PZ Q > 50 5A 82 9A 51 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002519A825A50, 40 bytes long.
Data: < f Q Q > A0 66 82 9A 51 02 00 00 C0 FE 80 9A 51 02 00 00
{263} normal block at 0x000002519A8263D0, 16 bytes long.
Data: < p Q > C0 70 82 9A 51 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002519A8264C0, 16 bytes long.
Data: < p Q > 98 70 82 9A 51 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002519A820380, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x000002519A826920, 16 bytes long.
Data: <pp Q > 70 70 82 9A 51 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002519A827070, 992 bytes long.
Data: < i Q Q > 20 69 82 9A 51 02 00 00 80 03 82 9A 51 02 00 00
{95} normal block at 0x000002519A8201A0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000002519A81E240, 16 bytes long.
Data: < U Q > F0 55 82 9A 51 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000002519A8255F0, 40 bytes long.
Data: <@ Q Q > 40 E2 81 9A 51 02 00 00 A0 01 82 9A 51 02 00 00
{72} normal block at 0x000002519A81E1F0, 16 bytes long.
Data: < 2y > 80 EA 32 79 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002519A81E830, 16 bytes long.
Data: <@ 2y > 40 E9 32 79 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002519A81E650, 16 bytes long.
Data: < W/y > F8 57 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002519A81E330, 16 bytes long.
Data: < W/y > D8 57 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002519A81DCA0, 16 bytes long.
Data: <P /y > 50 04 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002519A81E2E0, 16 bytes long.
Data: <0 /y > 30 04 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002519A81E060, 16 bytes long.
Data: < /y > E0 02 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002519A81DD40, 16 bytes long.
Data: < /y > 10 04 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002519A81DB60, 16 bytes long.
Data: <p /y > 70 04 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002519A81DC50, 16 bytes long.
Data: < -y > 18 C0 2D 79 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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