Task 38617745
| Name | p38_A24_A33_r0_2-QUICO_ATM_OpenFF_p38-5-6-RND7976_0 |
| Workunit | 31569351 |
| Created | 18 Apr 2026, 6:56:18 UTC |
| Sent | 18 Apr 2026, 6:56:23 UTC |
| Report deadline | 23 Apr 2026, 6:56:23 UTC |
| Received | 19 Apr 2026, 4:52:45 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 648980 |
| Run time | 2 hours 36 min 43 sec |
| CPU time | 2 hours 32 min 59 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 115,556.24 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 713.43 MB |
| Peak swap size | 7.17 GB |
| Peak disk usage | 3.07 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
21:52:36 (39564): wrapper (7.9.26016): starting
21:52:36 (39564): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A33_0.pdb
QB_A24_A33_0.xml
QB_A24_A33.inpcrd
QB_A24_A33_input.yaml
QB_A24_A33.pdb
QB_A24_A33.prmtop
QB_A24_A33_sys.xml
run.bat
run.sh
21:52:38 (39564): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:52:38 (39564): 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:\ProgramData\BOINC\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:\ProgramData\BOINC\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) : {3835490} normal block at 0x000001F214B1E7D0, 8 bytes long.
Data: < > 00 00 04 15 F2 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x000001F21679EAF0, 1080 bytes long.
Data: <X8 p > 58 38 00 00 CD CD CD CD 70 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001F214B114B0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
22:54:13 (14236): wrapper (7.9.26016): starting
22:54:13 (14236): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
00:52:08 (14236): C:/Windows/system32/cmd.exe exited; CPU time 6935.375000
00:52:08 (14236): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 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: 148104434 bytes.
Dumping objects ->
{1924} normal block at 0x0000022D186B5A30, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1913} normal block at 0x0000022D186B5560, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1902} normal block at 0x0000022D186B5640, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{1891} normal block at 0x0000022D186B55D0, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1880} normal block at 0x0000022D186B59C0, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{1849} normal block at 0x0000022D1869F850, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {1836} normal block at 0x0000022D186B65B0, 8 bytes long.
Data: < h - > 00 00 68 18 2D 02 00 00
{305} normal block at 0x0000022D186B6380, 8 bytes long.
Data: < tk - > E0 74 6B 18 2D 02 00 00
{296} normal block at 0x0000022D186A27C0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x0000022D186B6FB0, 16 bytes long.
Data: < sk - > E8 73 6B 18 2D 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000022D186B6EC0, 16 bytes long.
Data: < sk - > C0 73 6B 18 2D 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000022D186B0580, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x0000022D186B6830, 16 bytes long.
Data: < sk - > 98 73 6B 18 2D 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000022D186B6600, 16 bytes long.
Data: <psk - > 70 73 6B 18 2D 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000022D186B6290, 16 bytes long.
Data: <Hsk - > 48 73 6B 18 2D 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000022D186B6E70, 16 bytes long.
Data: < sk - > 20 73 6B 18 2D 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000022D186B5790, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x0000022D186B6560, 16 bytes long.
Data: < k - > D8 18 6B 18 2D 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000022D186AFC80, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x0000022D186B6240, 16 bytes long.
Data: < k - > B0 18 6B 18 2D 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000022D186B6E20, 16 bytes long.
Data: < k - > 88 18 6B 18 2D 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000022D186B6880, 16 bytes long.
Data: <` k - > 60 18 6B 18 2D 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000022D186B6C40, 16 bytes long.
Data: <8 k - > 38 18 6B 18 2D 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000022D186B6510, 16 bytes long.
Data: < k - > 10 18 6B 18 2D 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000022D186B64C0, 16 bytes long.
Data: < k - > E8 17 6B 18 2D 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000022D186B0220, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x0000022D186B6B50, 16 bytes long.
Data: < k - > C0 17 6B 18 2D 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000022D186B17C0, 320 bytes long.
Data: <Pkk - k - > 50 6B 6B 18 2D 02 00 00 20 02 6B 18 2D 02 00 00
{275} normal block at 0x0000022D186B6BF0, 16 bytes long.
Data: < sk - > 00 73 6B 18 2D 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000022D186B66A0, 16 bytes long.
Data: < rk - > D8 72 6B 18 2D 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000022D186B0460, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x0000022D186B6B00, 16 bytes long.
Data: < rk - > B0 72 6B 18 2D 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000022D186B09A0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x0000022D186B6D80, 16 bytes long.
Data: < qk - > F8 71 6B 18 2D 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000022D186B7050, 16 bytes long.
Data: < qk - > D0 71 6B 18 2D 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000022D186B6A60, 16 bytes long.
Data: < qk - > A8 71 6B 18 2D 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000022D186B6CE0, 16 bytes long.
Data: < qk - > 80 71 6B 18 2D 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000022D186B69C0, 16 bytes long.
Data: <Xqk - > 58 71 6B 18 2D 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000022D186B61F0, 16 bytes long.
Data: <0qk - > 30 71 6B 18 2D 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000022D186B61A0, 16 bytes long.
Data: <PYk - > 50 59 6B 18 2D 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000022D186B5950, 40 bytes long.
Data: < ak - P i - > A0 61 6B 18 2D 02 00 00 50 F8 69 18 2D 02 00 00
{261} normal block at 0x0000022D186B6470, 16 bytes long.
Data: < qk - > 10 71 6B 18 2D 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000022D186B6AB0, 16 bytes long.
Data: < pk - > E8 70 6B 18 2D 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000022D186B07C0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x0000022D186B6D30, 16 bytes long.
Data: < pk - > C0 70 6B 18 2D 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000022D186B70C0, 992 bytes long.
Data: <0mk - k - > 30 6D 6B 18 2D 02 00 00 C0 07 6B 18 2D 02 00 00
{93} normal block at 0x0000022D186B05E0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x0000022D186ADEF0, 16 bytes long.
Data: <@ j - > 40 09 6A 18 2D 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x0000022D186A0940, 40 bytes long.
Data: < j - k - > F0 DE 6A 18 2D 02 00 00 E0 05 6B 18 2D 02 00 00
{70} normal block at 0x0000022D186ADD60, 16 bytes long.
Data: < 1t > 80 EA 31 74 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000022D186AE1C0, 16 bytes long.
Data: <@ 1t > 40 E9 31 74 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000022D186AE170, 16 bytes long.
Data: < W.t > F8 57 2E 74 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000022D186AE120, 16 bytes long.
Data: < W.t > D8 57 2E 74 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000022D186AE210, 16 bytes long.
Data: <P .t > 50 04 2E 74 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000022D186ADB30, 16 bytes long.
Data: <0 .t > 30 04 2E 74 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000022D186AE710, 16 bytes long.
Data: < .t > E0 02 2E 74 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000022D186ADC20, 16 bytes long.
Data: < .t > 10 04 2E 74 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000022D186AE3F0, 16 bytes long.
Data: <p .t > 70 04 2E 74 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000022D186AE6C0, 16 bytes long.
Data: < ,t > 18 C0 2C 74 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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