Task 38628442
| Name | MCL1_RE_A23_A40_r0_5-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-1-6-RND1928_0 |
| Workunit | 31578078 |
| Created | 24 Apr 2026, 18:53:08 UTC |
| Sent | 24 Apr 2026, 18:53:31 UTC |
| Report deadline | 29 Apr 2026, 18:53:31 UTC |
| Received | 25 Apr 2026, 6:17:42 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 619022 |
| Run time | 5 hours 17 min 43 sec |
| CPU time | 4 hours 48 min 42 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 35,334.16 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 457.24 MB |
| Peak swap size | 6.66 GB |
| Peak disk usage | 4.30 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
17:00:17 (12984): wrapper (7.9.26016): starting
17:00:17 (12984): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A40_0.pdb
QB_A23_A40_0.xml
QB_A23_A40.inpcrd
QB_A23_A40_input.yaml
QB_A23_A40.pdb
QB_A23_A40.prmtop
QB_A23_A40_sys.xml
run.bat
run.sh
17:00:19 (12984): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:00:19 (12984): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
WARNING: Retrying (Retry(total=4, connect=None, read=None, redirect=None, status=None)) after connection broken by 'ReadTimeoutError("HTTPSConnectionPool(host='pypi.org', port=443): Read timed out. (read timeout=15)")': /simple/pyaml/
WARNING: Retrying (Retry(total=3, connect=None, read=None, redirect=None, status=None)) after connection broken by 'ReadTimeoutError("HTTPSConnectionPool(host='pypi.org', port=443): Read timed out. (read timeout=15)")': /simple/pyaml/
WARNING: Retrying (Retry(total=2, connect=None, read=None, redirect=None, status=None)) after connection broken by 'ReadTimeoutError("HTTPSConnectionPool(host='pypi.org', port=443): Read timed out. (read timeout=15)")': /simple/pyaml/
WARNING: Retrying (Retry(total=1, connect=None, read=None, redirect=None, status=None)) after connection broken by 'ReadTimeoutError("HTTPSConnectionPool(host='pypi.org', port=443): Read timed out. (read timeout=15)")': /simple/pyaml/
WARNING: Retrying (Retry(total=0, connect=None, read=None, redirect=None, status=None)) after connection broken by 'ReadTimeoutError("HTTPSConnectionPool(host='pypi.org', port=443): Read timed out. (read timeout=15)")': /simple/pyaml/
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.
18:06:43 (16124): wrapper (7.9.26016): starting
18:06:43 (16124): 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
23:17:10 (16124): C:/Windows/system32/cmd.exe exited; CPU time 17319.031250
23:17:10 (16124): 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: 213102672 bytes.
Dumping objects ->
{3849993} normal block at 0x0000020CFE64C260, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849982} normal block at 0x0000020CFC9449B0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849971} normal block at 0x0000020CFC9448D0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3849960} normal block at 0x0000020CFC944860, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849949} normal block at 0x0000020CFC944B00, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3849918} normal block at 0x0000020CFE6968C0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849907} normal block at 0x0000020CFE6AEEB0, 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) : {3849904} normal block at 0x0000020CFC93D840, 8 bytes long.
Data: < Ôü > 00 00 D4 FC 0C 02 00 00
{3849256} normal block at 0x0000020CFE6AF2D0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3848642} normal block at 0x0000020CFC93DA70, 8 bytes long.
Data: < ¯jþ > 00 AF 6A FE 0C 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000020CFC931580, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000020CFC9317D0, 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 0x0000020CFC9459B0, 16 bytes long.
Data: < fӟ > 08 66 94 FC 0C 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000020CFC9455A0, 16 bytes long.
Data: <àe”ü > E0 65 94 FC 0C 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000020CFC940BB0, 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 0x0000020CFC946270, 16 bytes long.
Data: <¸e”ü > B8 65 94 FC 0C 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000020CFC945500, 16 bytes long.
Data: < eӟ > 90 65 94 FC 0C 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000020CFC945460, 16 bytes long.
Data: <heӟ > 68 65 94 FC 0C 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000020CFC945410, 16 bytes long.
Data: <@eӟ > 40 65 94 FC 0C 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000020CFC944E10, 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 0x0000020CFC945C80, 16 bytes long.
Data: <Xí’ü > 58 ED 92 FC 0C 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000020CFC940CD0, 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 0x0000020CFC946090, 16 bytes long.
Data: <0í’ü > 30 ED 92 FC 0C 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000020CFC945FA0, 16 bytes long.
Data: < í’ü > 08 ED 92 FC 0C 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000020CFC946220, 16 bytes long.
Data: <àì’ü > E0 EC 92 FC 0C 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000020CFC945F00, 16 bytes long.
Data: <¸ì’ü > B8 EC 92 FC 0C 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000020CFC945550, 16 bytes long.
Data: < ì’ü > 90 EC 92 FC 0C 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000020CFC945B90, 16 bytes long.
Data: <hì’ü > 68 EC 92 FC 0C 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000020CFC940C10, 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 0x0000020CFC9453C0, 16 bytes long.
Data: <@ì’ü > 40 EC 92 FC 0C 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000020CFC92EC40, 320 bytes long.
Data: <ÀS”ü ”ü > C0 53 94 FC 0C 02 00 00 10 0C 94 FC 0C 02 00 00
{275} normal block at 0x0000020CFC945AA0, 16 bytes long.
Data: < eӟ > 20 65 94 FC 0C 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000020CFC946180, 16 bytes long.
Data: <ød”ü > F8 64 94 FC 0C 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000020CFC940A90, 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 0x0000020CFC945370, 16 bytes long.
Data: <Ðd”ü > D0 64 94 FC 0C 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000020CFC9410F0, 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 0x0000020CFC945910, 16 bytes long.
Data: < dӟ > 18 64 94 FC 0C 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000020CFC945780, 16 bytes long.
Data: <ðc”ü > F0 63 94 FC 0C 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000020CFC945EB0, 16 bytes long.
Data: <Èc”ü > C8 63 94 FC 0C 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000020CFC945F50, 16 bytes long.
Data: < c”ü > A0 63 94 FC 0C 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000020CFC945E60, 16 bytes long.
Data: <xcӟ > 78 63 94 FC 0C 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000020CFC945DC0, 16 bytes long.
Data: <Pcӟ > 50 63 94 FC 0C 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000020CFC9454B0, 16 bytes long.
Data: < M”ü > A0 4D 94 FC 0C 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000020CFC944DA0, 40 bytes long.
Data: <°T”ü Àhiþ > B0 54 94 FC 0C 02 00 00 C0 68 69 FE 0C 02 00 00
{261} normal block at 0x0000020CFC945A00, 16 bytes long.
Data: <0cӟ > 30 63 94 FC 0C 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000020CFC9461D0, 16 bytes long.
Data: < cӟ > 08 63 94 FC 0C 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000020CFC9409D0, 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 0x0000020CFC945E10, 16 bytes long.
Data: <àb”ü > E0 62 94 FC 0C 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000020CFC9462E0, 992 bytes long.
Data: < ^”ü Ð ”ü > 10 5E 94 FC 0C 02 00 00 D0 09 94 FC 0C 02 00 00
{93} normal block at 0x0000020CFC941150, 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 0x0000020CFC93D750, 16 bytes long.
Data: <0À’ü > 30 C0 92 FC 0C 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x0000020CFC92C030, 40 bytes long.
Data: <Pדü P ”ü > 50 D7 93 FC 0C 02 00 00 50 11 94 FC 0C 02 00 00
{70} normal block at 0x0000020CFC93DE80, 16 bytes long.
Data: < êÆÝ÷ > 80 EA C6 DD F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000020CFC93DCF0, 16 bytes long.
Data: <@éÆÝ÷ > 40 E9 C6 DD F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000020CFC93D1B0, 16 bytes long.
Data: <øWÃÝ÷ > F8 57 C3 DD F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000020CFC93D7F0, 16 bytes long.
Data: <ØWÃÝ÷ > D8 57 C3 DD F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000020CFC93D520, 16 bytes long.
Data: <P ÃÝ÷ > 50 04 C3 DD F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000020CFC93DE30, 16 bytes long.
Data: <0 ÃÝ÷ > 30 04 C3 DD F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000020CFC93DA20, 16 bytes long.
Data: <à ÃÝ÷ > E0 02 C3 DD F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000020CFC93D2F0, 16 bytes long.
Data: < ÃÝ÷ > 10 04 C3 DD F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000020CFC93D700, 16 bytes long.
Data: <p ÃÝ÷ > 70 04 C3 DD F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000020CFC93D340, 16 bytes long.
Data: < ÀÁÝ÷ > 18 C0 C1 DD F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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