Task 38621632
| Name | p38_2_A25_A08_r0_5-QUICO_ATM_OpenFF_NAGL_p38_2-1-6-RND1762_0 |
| Workunit | 31572495 |
| Created | 20 Apr 2026, 10:36:44 UTC |
| Sent | 20 Apr 2026, 10:36:56 UTC |
| Report deadline | 25 Apr 2026, 10:36:56 UTC |
| Received | 21 Apr 2026, 19:12:38 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 594178 |
| Run time | 7 hours 44 min |
| CPU time | 3 hours 54 min 19 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 13,495.86 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 674.16 MB |
| Peak swap size | 9.86 GB |
| Peak disk usage | 4.47 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
22:22:48 (1910968): wrapper (7.9.26016): starting
22:22:48 (1910968): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A08_0.pdb
QB_A25_A08_0.xml
QB_A25_A08.inpcrd
QB_A25_A08_input.yaml
QB_A25_A08.pdb
QB_A25_A08.prmtop
QB_A25_A08_sys.xml
run.bat
run.sh
22:22:50 (1910968): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:22:50 (1910968): 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\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 'C:\ProgramData\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) : {3835192} normal block at 0x000002424275BA10, 8 bytes long.
Data: < DDB > 00 00 44 44 42 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x0000024242763530, 1080 bytes long.
Data: <t > 74 7F 1F 00 CD CD CD CD 20 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002424274F670, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
23:42:35 (2079416): wrapper (7.9.26016): starting
23:42:35 (2079416): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849875} normal block at 0x000001FA2A16C8B0, 8 bytes long.
Data: < + > 00 00 BE 2B FA 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848639} normal block at 0x000001FA2BF97050, 1080 bytes long.
Data: < ` > DC E7 1F 00 CD CD CD CD 60 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001FA2A1603C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
01:00:59 (2110908): wrapper (7.9.26016): starting
01:00:59 (2110908): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849875} normal block at 0x000002BC3BC6C550, 8 bytes long.
Data: < x= > 00 00 78 3D BC 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848639} normal block at 0x000002BC3BC5C9E0, 1080 bytes long.
Data: < ; > E0 3B 20 00 CD CD CD CD 0C 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002BC3BC61150, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
05:33:46 (2173712): wrapper (7.9.26016): starting
05:33:46 (2173712): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849875} normal block at 0x000001F286F9C320, 8 bytes long.
Data: < > 00 00 AC 88 F2 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848639} normal block at 0x000001F288E03690, 1080 bytes long.
Data: < ! > 08 A2 21 00 CD CD CD CD A8 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001F286F903F0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
09:21:37 (2279172): wrapper (7.9.26016): starting
09:21:37 (2279172): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849875} normal block at 0x000001A2E406C980, 8 bytes long.
Data: < > 00 00 01 E4 A2 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848639} normal block at 0x000001A2E5DB9800, 1080 bytes long.
Data: < " > BC E8 22 00 CD CD CD CD CC 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001A2E4060C80, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
11:18:40 (2329376): wrapper (7.9.26016): starting
11:18:40 (2329376): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
15:12:14 (2329376): C:/Windows/system32/cmd.exe exited; CPU time 7019.109375
15:12:14 (2329376): 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: 209667600 bytes.
Dumping objects ->
{3849963} normal block at 0x000001A6BBA00A00, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849952} normal block at 0x000001A6BBA00FB0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849941} normal block at 0x000001A6BBA015D0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3849930} normal block at 0x000001A6BBA007D0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849919} normal block at 0x000001A6BBA00ED0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3849888} normal block at 0x000001A6BBABD4C0, 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) : {3849875} normal block at 0x000001A6B9E8C540, 8 bytes long.
Data: < »¦ > 00 00 C2 BB A6 01 00 00
{3848640} normal block at 0x000001A6B9E8C1D0, 8 bytes long.
Data: <àÉ繦 > E0 C9 E7 B9 A6 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001A6B9E7FF40, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001A6B9E7C670, 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 0x000001A6B9E93F40, 16 bytes long.
Data: <¸R鹦 > B8 52 E9 B9 A6 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001A6B9E94530, 16 bytes long.
Data: < R鹦 > 90 52 E9 B9 A6 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001A6B9E90170, 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 0x000001A6B9E941C0, 16 bytes long.
Data: <hR鹦 > 68 52 E9 B9 A6 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001A6B9E948F0, 16 bytes long.
Data: <@R鹦 > 40 52 E9 B9 A6 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001A6B9E94170, 16 bytes long.
Data: < R鹦 > 18 52 E9 B9 A6 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001A6B9E94850, 16 bytes long.
Data: <ðQ鹦 > F0 51 E9 B9 A6 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001A6B9E8E270, 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 0x000001A6B9E94350, 16 bytes long.
Data: <¨å繦 > A8 E5 E7 B9 A6 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001A6B9E90B90, 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 0x000001A6B9E94080, 16 bytes long.
Data: < å繦 > 80 E5 E7 B9 A6 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001A6B9E94800, 16 bytes long.
Data: <Xå繦 > 58 E5 E7 B9 A6 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001A6B9E93EA0, 16 bytes long.
Data: <0å繦 > 30 E5 E7 B9 A6 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001A6B9E93C70, 16 bytes long.
Data: < å繦 > 08 E5 E7 B9 A6 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001A6B9E93E50, 16 bytes long.
Data: <àä繦 > E0 E4 E7 B9 A6 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001A6B9E93E00, 16 bytes long.
Data: <¸ä繦 > B8 E4 E7 B9 A6 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001A6B9E90890, 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 0x000001A6B9E947B0, 16 bytes long.
Data: < ä繦 > 90 E4 E7 B9 A6 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001A6B9E7E490, 320 bytes long.
Data: <°G鹦 鹦 > B0 47 E9 B9 A6 01 00 00 90 08 E9 B9 A6 01 00 00
{274} normal block at 0x000001A6B9E949E0, 16 bytes long.
Data: <ÐQ鹦 > D0 51 E9 B9 A6 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001A6B9E940D0, 16 bytes long.
Data: <¨Q鹦 > A8 51 E9 B9 A6 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001A6B9E906B0, 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 0x000001A6B9E944E0, 16 bytes long.
Data: < Q鹦 > 80 51 E9 B9 A6 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001A6B9E90770, 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 0x000001A6B9E943F0, 16 bytes long.
Data: <ÈP鹦 > C8 50 E9 B9 A6 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001A6B9E942B0, 16 bytes long.
Data: < P鹦 > A0 50 E9 B9 A6 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001A6B9E943A0, 16 bytes long.
Data: <xP鹦 > 78 50 E9 B9 A6 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001A6B9E93DB0, 16 bytes long.
Data: <PP鹦 > 50 50 E9 B9 A6 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001A6B9E946C0, 16 bytes long.
Data: <(P鹦 > 28 50 E9 B9 A6 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001A6B9E93FE0, 16 bytes long.
Data: < P鹦 > 00 50 E9 B9 A6 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001A6B9E94030, 16 bytes long.
Data: <Pã蹦 > 50 E3 E8 B9 A6 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001A6B9E8E350, 40 bytes long.
Data: <0@鹦 ÀÔ«»¦ > 30 40 E9 B9 A6 01 00 00 C0 D4 AB BB A6 01 00 00
{260} normal block at 0x000001A6B9E948A0, 16 bytes long.
Data: <àO鹦 > E0 4F E9 B9 A6 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001A6B9E94120, 16 bytes long.
Data: <¸O鹦 > B8 4F E9 B9 A6 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001A6B9E90A70, 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 0x000001A6B9E94A30, 16 bytes long.
Data: < O鹦 > 90 4F E9 B9 A6 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001A6B9E94F90, 992 bytes long.
Data: <0J鹦 p 鹦 > 30 4A E9 B9 A6 01 00 00 70 0A E9 B9 A6 01 00 00
{92} normal block at 0x000001A6B9E901D0, 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 0x000001A6B9E8C360, 16 bytes long.
Data: <0ä蹦 > 30 E4 E8 B9 A6 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001A6B9E8E430, 40 bytes long.
Data: <`Ã蹦 Р鹦 > 60 C3 E8 B9 A6 01 00 00 D0 01 E9 B9 A6 01 00 00
{69} normal block at 0x000001A6B9E8BC80, 16 bytes long.
Data: < êm¢ö > 80 EA 6D A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001A6B9E8C450, 16 bytes long.
Data: <@ém¢ö > 40 E9 6D A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001A6B9E8BDC0, 16 bytes long.
Data: <øWj¢ö > F8 57 6A A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001A6B9E8B8C0, 16 bytes long.
Data: <ØWj¢ö > D8 57 6A A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001A6B9E8C400, 16 bytes long.
Data: <P j¢ö > 50 04 6A A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001A6B9E8BD70, 16 bytes long.
Data: <0 j¢ö > 30 04 6A A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001A6B9E8C130, 16 bytes long.
Data: <à j¢ö > E0 02 6A A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001A6B9E8B7D0, 16 bytes long.
Data: < j¢ö > 10 04 6A A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001A6B9E8BC30, 16 bytes long.
Data: <p j¢ö > 70 04 6A A2 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001A6B9E8C2C0, 16 bytes long.
Data: < Àh¢ö > 18 C0 68 A2 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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