Task 38623552
| Name | MCL1_A07_A31_r0_5-QUICO_ATM_OpenFF_MCL1-3-6-RND0174_1 |
| Workunit | 31573219 |
| Created | 21 Apr 2026, 16:07:10 UTC |
| Sent | 21 Apr 2026, 16:07:17 UTC |
| Report deadline | 26 Apr 2026, 16:07:17 UTC |
| Received | 22 Apr 2026, 15:05:15 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 609955 |
| Run time | 2 hours 33 min 32 sec |
| CPU time | 2 hours 26 min 48 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 22,593.40 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 504.11 MB |
| Peak swap size | 9.60 GB |
| Peak disk usage | 3.72 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
08:02:08 (32248): wrapper (7.9.26016): starting
08:02:08 (32248): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A31_0.pdb
QB_A07_A31_0.xml
QB_A07_A31.inpcrd
QB_A07_A31_input.yaml
QB_A07_A31.pdb
QB_A07_A31.prmtop
QB_A07_A31_sys.xml
run.bat
run.sh
08:02:09 (32248): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:02:09 (32248): 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\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 'D:\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) : {3835493} normal block at 0x00000290A49DDF40, 8 bytes long.
Data: < > 00 00 9B A4 90 02 00 00
..\lib\diagnostics_win.cpp(417) : {3834072} normal block at 0x00000290A49CE0B0, 1080 bytes long.
Data: <4, > 34 2C 00 00 CD CD CD CD 0C 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x00000290A49D12C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
21:29:40 (31236): wrapper (7.9.26016): starting
21:29:40 (31236): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ƒTƒuƒfƒBƒŒƒNƒgƒŠ‚Ü‚½‚̓tƒ@ƒCƒ‹ D:\BOINC\slots\0\tmp ‚ÍŠù‚É‘¶Ý‚µ‚Ü‚·B
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
00:03:23 (31236): C:/Windows/system32/cmd.exe exited; CPU time 8808.546875
00:03:23 (31236): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 146967306 bytes.
Dumping objects ->
{1819} normal block at 0x0000028B1FFD5A30, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1808} normal block at 0x0000028B1FFD0AA0, 32 bytes long.
Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1797} normal block at 0x0000028B1FFD01A0, 32 bytes long.
Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{1786} normal block at 0x0000028B1FFD08C0, 32 bytes long.
Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1775} normal block at 0x0000028B1FFD0980, 32 bytes long.
Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C
{1744} normal block at 0x0000028B1FFD5E20, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1733} normal block at 0x0000028B1FFBBD30, 140 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) : {1730} normal block at 0x0000028B1FFD65B0, 8 bytes long.
Data: < > 00 00 FA 1F 8B 02 00 00
{1008} normal block at 0x0000028B1FFBBE30, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{310} normal block at 0x0000028B1FFD7230, 8 bytes long.
Data: < w > 10 77 FD 1F 8B 02 00 00
{301} normal block at 0x0000028B1FFC2720, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{300} normal block at 0x0000028B1FFD6790, 16 bytes long.
Data: < v > 18 76 FD 1F 8B 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x0000028B1FFD6C40, 16 bytes long.
Data: < u > F0 75 FD 1F 8B 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000028B1FFD0680, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{297} normal block at 0x0000028B1FFD69C0, 16 bytes long.
Data: < u > C8 75 FD 1F 8B 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000028B1FFD6EC0, 16 bytes long.
Data: < u > A0 75 FD 1F 8B 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000028B1FFD66F0, 16 bytes long.
Data: <xu > 78 75 FD 1F 8B 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000028B1FFD7140, 16 bytes long.
Data: <Pu > 50 75 FD 1F 8B 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000028B1FFD5DB0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{292} normal block at 0x0000028B1FFD68D0, 16 bytes long.
Data: <( > 28 1F FC 1F 8B 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000028B1FFD0620, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{290} normal block at 0x0000028B1FFD6E70, 16 bytes long.
Data: < > 00 1F FC 1F 8B 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000028B1FFD66A0, 16 bytes long.
Data: < > D8 1E FC 1F 8B 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000028B1FFD71E0, 16 bytes long.
Data: < > B0 1E FC 1F 8B 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000028B1FFD6650, 16 bytes long.
Data: < > 88 1E FC 1F 8B 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000028B1FFD6560, 16 bytes long.
Data: <` > 60 1E FC 1F 8B 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000028B1FFD6E20, 16 bytes long.
Data: <8 > 38 1E FC 1F 8B 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000028B1FFD0740, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{282} normal block at 0x0000028B1FFD6BF0, 16 bytes long.
Data: < > 10 1E FC 1F 8B 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000028B1FFC1E10, 320 bytes long.
Data: < k @ > F0 6B FD 1F 8B 02 00 00 40 07 FD 1F 8B 02 00 00
{280} normal block at 0x0000028B1FFD6FB0, 16 bytes long.
Data: <0u > 30 75 FD 1F 8B 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000028B1FFD7280, 16 bytes long.
Data: < u > 08 75 FD 1F 8B 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000028B1FFD06E0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{277} normal block at 0x0000028B1FFD6DD0, 16 bytes long.
Data: < t > E0 74 FD 1F 8B 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000028B1FFD0080, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{275} normal block at 0x0000028B1FFD6D80, 16 bytes long.
Data: <(t > 28 74 FD 1F 8B 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000028B1FFD6AB0, 16 bytes long.
Data: < t > 00 74 FD 1F 8B 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000028B1FFD6510, 16 bytes long.
Data: < s > D8 73 FD 1F 8B 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000028B1FFD7050, 16 bytes long.
Data: < s > B0 73 FD 1F 8B 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000028B1FFD6420, 16 bytes long.
Data: < s > 88 73 FD 1F 8B 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000028B1FFD6380, 16 bytes long.
Data: <`s > 60 73 FD 1F 8B 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000028B1FFD6470, 16 bytes long.
Data: < [ > F0 5B FD 1F 8B 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000028B1FFD5BF0, 40 bytes long.
Data: <pd ^ > 70 64 FD 1F 8B 02 00 00 20 5E FD 1F 8B 02 00 00
{266} normal block at 0x0000028B1FFD6740, 16 bytes long.
Data: <@s > 40 73 FD 1F 8B 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000028B1FFD6600, 16 bytes long.
Data: < s > 18 73 FD 1F 8B 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000028B1FFD0920, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{263} normal block at 0x0000028B1FFD64C0, 16 bytes long.
Data: < r > F0 72 FD 1F 8B 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000028B1FFD72F0, 992 bytes long.
Data: < d > C0 64 FD 1F 8B 02 00 00 20 09 FD 1F 8B 02 00 00
{98} normal block at 0x0000028B1FFD0320, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{97} normal block at 0x0000028B1FFCE490, 16 bytes long.
Data: < > 10 DC FB 1F 8B 02 00 00 00 00 00 00 00 00 00 00
{96} normal block at 0x0000028B1FFBDC10, 40 bytes long.
Data: < > 90 E4 FC 1F 8B 02 00 00 20 03 FD 1F 8B 02 00 00
{73} normal block at 0x0000028B1FFCE440, 16 bytes long.
Data: < O > 80 EA 4F 92 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000028B1FFCE210, 16 bytes long.
Data: <@ O > 40 E9 4F 92 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000028B1FFCDC70, 16 bytes long.
Data: < WL > F8 57 4C 92 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000028B1FFCE580, 16 bytes long.
Data: < WL > D8 57 4C 92 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000028B1FFCE8F0, 16 bytes long.
Data: <P L > 50 04 4C 92 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000028B1FFCDDB0, 16 bytes long.
Data: <0 L > 30 04 4C 92 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000028B1FFCE3F0, 16 bytes long.
Data: < L > E0 02 4C 92 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000028B1FFCDEA0, 16 bytes long.
Data: < L > 10 04 4C 92 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000028B1FFCDB30, 16 bytes long.
Data: <p L > 70 04 4C 92 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000028B1FFCE080, 16 bytes long.
Data: < J > 18 C0 4A 92 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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