Task 38621113
| Name | p38_2_A32_A23_r0_3-QUICO_ATM_GAFF2_NAGL_p38_2-2-6-RND5478_2 |
| Workunit | 31572042 |
| Created | 19 Apr 2026, 20:40:50 UTC |
| Sent | 19 Apr 2026, 20:41:01 UTC |
| Report deadline | 24 Apr 2026, 20:41:01 UTC |
| Received | 20 Apr 2026, 13:57:29 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 635638 |
| Run time | 7 hours 8 min 38 sec |
| CPU time | 6 hours 37 min 2 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 52,383.62 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 721.69 MB |
| Peak swap size | 10.23 GB |
| Peak disk usage | 4.45 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
06:47:50 (9580): wrapper (7.9.26016): starting
06:47:50 (9580): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A23_0.pdb
QB_A32_A23_0.xml
QB_A32_A23.inpcrd
QB_A32_A23_input.yaml
QB_A32_A23.pdb
QB_A32_A23.prmtop
QB_A32_A23_sys.xml
run.bat
run.sh
06:47:51 (9580): Library/usr/bin/tar.exe exited; CPU time 0.031250
06:47:51 (9580): 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\5\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\5\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) : {3835635} normal block at 0x000002653F76DC60, 8 bytes long.
Data: < ?e > 00 00 C6 3F 65 02 00 00
..\lib\diagnostics_win.cpp(417) : {3834080} normal block at 0x000002653F75D8E0, 1080 bytes long.
Data: < w > 94 77 00 00 CD CD CD CD D8 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000002653F7613A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
09:07:16 (23360): wrapper (7.9.26016): starting
09:07:16 (23360): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
×ÓĿ¼»òÎļþ C:\ProgramData\BOINC\slots\5\tmp ÒѾ­´æÔÚ¡£
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850318} normal block at 0x0000024BA3FCECA0, 8 bytes long.
Data: < K > 00 00 F7 A3 4B 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848763} normal block at 0x0000024BA6026C30, 1080 bytes long.
Data: < > A8 83 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000024BA3FC2960, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
09:25:23 (33392): wrapper (7.9.26016): starting
09:25:23 (33392): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
×ÓĿ¼»òÎļþ C:\ProgramData\BOINC\slots\5\tmp ÒѾ­´æÔÚ¡£
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850318} normal block at 0x000001ACE5CFDBC0, 8 bytes long.
Data: < > 00 00 CC E5 AC 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848763} normal block at 0x000001ACE5CED910, 1080 bytes long.
Data: < = d > 9C 3D 00 00 CD CD CD CD 64 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001ACE5CF1260, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
09:34:17 (39068): wrapper (7.9.26016): starting
09:34:17 (39068): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
×ÓĿ¼»òÎļþ C:\ProgramData\BOINC\slots\5\tmp ÒѾ­´æÔÚ¡£
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
14:56:59 (39068): C:/Windows/system32/cmd.exe exited; CPU time 17733.328125
14:56:59 (39068): 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: 348427560 bytes.
Dumping objects ->
{3850406} normal block at 0x0000026843524EC0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850395} normal block at 0x00000268435250F0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850384} normal block at 0x00000268435254E0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3850373} normal block at 0x0000026843524D70, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3850362} normal block at 0x00000268435252B0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3850331} normal block at 0x000002684352D780, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3850318} normal block at 0x000002684150D790, 8 bytes long.
Data: < NAh > 00 00 4E 41 68 02 00 00
{3848764} normal block at 0x000002684150DD80, 8 bytes long.
Data: < {`Ch > 20 7B 60 43 68 02 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000026841500FE0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x0000026841501F70, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{302} normal block at 0x0000026841515710, 16 bytes long.
Data: < jQAh > B8 6A 51 41 68 02 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x00000268415162A0, 16 bytes long.
Data: < jQAh > 90 6A 51 41 68 02 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000002684150FDC0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{299} normal block at 0x0000026841515EE0, 16 bytes long.
Data: <hjQAh > 68 6A 51 41 68 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000026841516200, 16 bytes long.
Data: <@jQAh > 40 6A 51 41 68 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000026841516340, 16 bytes long.
Data: < jQAh > 18 6A 51 41 68 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000026841515E90, 16 bytes long.
Data: < iQAh > F0 69 51 41 68 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000026841513AB0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{294} normal block at 0x0000026841515E40, 16 bytes long.
Data: < PAh > A8 09 50 41 68 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000026841510240, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{292} normal block at 0x0000026841516160, 16 bytes long.
Data: < PAh > 80 09 50 41 68 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000026841515DF0, 16 bytes long.
Data: <X PAh > 58 09 50 41 68 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000026841515B20, 16 bytes long.
Data: <0 PAh > 30 09 50 41 68 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000026841515AD0, 16 bytes long.
Data: < PAh > 08 09 50 41 68 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000268415160C0, 16 bytes long.
Data: < PAh > E0 08 50 41 68 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000026841515A80, 16 bytes long.
Data: < PAh > B8 08 50 41 68 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000026841510420, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{284} normal block at 0x0000026841515D00, 16 bytes long.
Data: < PAh > 90 08 50 41 68 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000026841500890, 320 bytes long.
Data: < ]QAh QAh > 00 5D 51 41 68 02 00 00 20 04 51 41 68 02 00 00
{282} normal block at 0x0000026841515DA0, 16 bytes long.
Data: < iQAh > D0 69 51 41 68 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000026841516020, 16 bytes long.
Data: < iQAh > A8 69 51 41 68 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002684150F7C0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{279} normal block at 0x0000026841515A30, 16 bytes long.
Data: < iQAh > 80 69 51 41 68 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000026841510360, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{277} normal block at 0x0000026841515FD0, 16 bytes long.
Data: < hQAh > C8 68 51 41 68 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000268415159E0, 16 bytes long.
Data: < hQAh > A0 68 51 41 68 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000026841515CB0, 16 bytes long.
Data: <xhQAh > 78 68 51 41 68 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000026841515C10, 16 bytes long.
Data: <PhQAh > 50 68 51 41 68 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000026841515F80, 16 bytes long.
Data: <(hQAh > 28 68 51 41 68 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000268415164D0, 16 bytes long.
Data: < hQAh > 00 68 51 41 68 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000268415158F0, 16 bytes long.
Data: < =QAh > C0 3D 51 41 68 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000026841513DC0, 40 bytes long.
Data: < XQAh RCh > F0 58 51 41 68 02 00 00 80 D7 52 43 68 02 00 00
{268} normal block at 0x00000268415158A0, 16 bytes long.
Data: < gQAh > E0 67 51 41 68 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000026841515990, 16 bytes long.
Data: < gQAh > B8 67 51 41 68 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002684150FCA0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{265} normal block at 0x0000026841515BC0, 16 bytes long.
Data: < gQAh > 90 67 51 41 68 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000026841516790, 992 bytes long.
Data: < [QAh PAh > C0 5B 51 41 68 02 00 00 A0 FC 50 41 68 02 00 00
{100} normal block at 0x000002684150FA00, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{99} normal block at 0x000002684150DA60, 16 bytes long.
Data: <P=QAh > 50 3D 51 41 68 02 00 00 00 00 00 00 00 00 00 00
{98} normal block at 0x0000026841513D50, 40 bytes long.
Data: <` PAh PAh > 60 DA 50 41 68 02 00 00 00 FA 50 41 68 02 00 00
{75} normal block at 0x000002684150D830, 16 bytes long.
Data: < > 80 EA C2 D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000002684150E0A0, 16 bytes long.
Data: <@ > 40 E9 C2 D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000002684150D6F0, 16 bytes long.
Data: < W > F8 57 BF D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000002684150E050, 16 bytes long.
Data: < W > D8 57 BF D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002684150D2E0, 16 bytes long.
Data: <P > 50 04 BF D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002684150D290, 16 bytes long.
Data: <0 > 30 04 BF D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002684150D420, 16 bytes long.
Data: < > E0 02 BF D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002684150DB00, 16 bytes long.
Data: < > 10 04 BF D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002684150DBF0, 16 bytes long.
Data: <p > 70 04 BF D5 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002684150D3D0, 16 bytes long.
Data: < > 18 C0 BD D5 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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