Task 38634249
| Name | MCL1_RE_A20_A16_r0_1-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-3-6-RND2241_0 |
| Workunit | 31582849 |
| Created | 27 Apr 2026, 21:30:41 UTC |
| Sent | 27 Apr 2026, 21:30:50 UTC |
| Report deadline | 2 May 2026, 21:30:50 UTC |
| Received | 29 Apr 2026, 10:56:33 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 652211 |
| Run time | 5 hours 43 min 5 sec |
| CPU time | 4 hours 11 min 20 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 36,133.71 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 477.74 MB |
| Peak swap size | 11.09 GB |
| Peak disk usage | 2.91 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
06:23:08 (20820): wrapper (7.9.26016): starting
06:23:58 (20820): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A16_0.pdb
QB_A20_A16_0.xml
QB_A20_A16.inpcrd
QB_A20_A16_input.yaml
QB_A20_A16.pdb
QB_A20_A16.prmtop
QB_A20_A16_sys.xml
run.bat
run.sh
06:24:14 (20820): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:24:14 (20820): 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:\Boinc\004\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:\Boinc\004\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.
tar: run.log: file changed as we read it
12:55:36 (20820): C:/Windows/system32/cmd.exe exited; CPU time 15080.593750
12:55:36 (20820): 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: 501476289 bytes.
Dumping objects ->
{3835217} normal block at 0x00000251BF4A08B0, 48 bytes long.
Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835206} normal block at 0x00000251BF5E7AF0, 32 bytes long.
Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835195} normal block at 0x00000251BF5E7430, 32 bytes long.
Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34
{3835184} normal block at 0x00000251BF5E7CD0, 32 bytes long.
Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835173} normal block at 0x00000251BF5E8810, 32 bytes long.
Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C
{3835142} normal block at 0x00000251BF4A0CA0, 48 bytes long.
Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30
{3835131} normal block at 0x00000251BD8A11C0, 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) : {3835127} normal block at 0x00000251BD849170, 8 bytes long.
Data: < 6¿Q > 00 00 36 BF 51 02 00 00
{3834530} normal block at 0x00000251BD8A0F50, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833949} normal block at 0x00000251BD849350, 8 bytes long.
Data: <ðÓ^¿Q > F0 D3 5E BF 51 02 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x00000251BD854BC0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000251BD851850, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{290} normal block at 0x00000251BD855E80, 16 bytes long.
Data: <èn…½Q > E8 6E 85 BD 51 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000251BD855CA0, 16 bytes long.
Data: <Àn…½Q > C0 6E 85 BD 51 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000251BD84F600, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{287} normal block at 0x00000251BD855CF0, 16 bytes long.
Data: < n…½Q > 98 6E 85 BD 51 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000251BD856880, 16 bytes long.
Data: <pn…½Q > 70 6E 85 BD 51 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000251BD856970, 16 bytes long.
Data: <Hn…½Q > 48 6E 85 BD 51 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000251BD8567E0, 16 bytes long.
Data: < n…½Q > 20 6E 85 BD 51 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000251BD84DA80, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x00000251BD855E30, 16 bytes long.
Data: <è …½Q > E8 17 85 BD 51 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000251BD84FC60, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x00000251BD8564C0, 16 bytes long.
Data: <À …½Q > C0 17 85 BD 51 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000251BD856470, 16 bytes long.
Data: < …½Q > 98 17 85 BD 51 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000251BD856790, 16 bytes long.
Data: <p …½Q > 70 17 85 BD 51 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000251BD855F20, 16 bytes long.
Data: <H …½Q > 48 17 85 BD 51 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000251BD856420, 16 bytes long.
Data: < …½Q > 20 17 85 BD 51 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000251BD8569C0, 16 bytes long.
Data: <ø …½Q > F8 16 85 BD 51 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000251BD84F2A0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x00000251BD856330, 16 bytes long.
Data: <Ð …½Q > D0 16 85 BD 51 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000251BD8516D0, 320 bytes long.
Data: <0c…½Q  ò„½Q > 30 63 85 BD 51 02 00 00 A0 F2 84 BD 51 02 00 00
{270} normal block at 0x00000251BD856150, 16 bytes long.
Data: < n…½Q > 00 6E 85 BD 51 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000251BD856600, 16 bytes long.
Data: <Øm…½Q > D8 6D 85 BD 51 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000251BD84FA80, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x00000251BD856100, 16 bytes long.
Data: <°m…½Q > B0 6D 85 BD 51 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000251BD84FF00, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x00000251BD8561F0, 16 bytes long.
Data: <øl…½Q > F8 6C 85 BD 51 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000251BD8565B0, 16 bytes long.
Data: <Ðl…½Q > D0 6C 85 BD 51 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000251BD856920, 16 bytes long.
Data: <¨l…½Q > A8 6C 85 BD 51 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000251BD8562E0, 16 bytes long.
Data: < l…½Q > 80 6C 85 BD 51 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000251BD8561A0, 16 bytes long.
Data: <Xl…½Q > 58 6C 85 BD 51 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000251BD855ED0, 16 bytes long.
Data: <0l…½Q > 30 6C 85 BD 51 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000251BD855FC0, 16 bytes long.
Data: <Àß„½Q > C0 DF 84 BD 51 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000251BD84DFC0, 40 bytes long.
Data: <À_…½Q   J¿Q > C0 5F 85 BD 51 02 00 00 A0 0C 4A BF 51 02 00 00
{256} normal block at 0x00000251BD856A10, 16 bytes long.
Data: < l…½Q > 10 6C 85 BD 51 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000251BD855C50, 16 bytes long.
Data: <èk…½Q > E8 6B 85 BD 51 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x00000251BD84FBA0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x00000251BD856B50, 16 bytes long.
Data: <Àk…½Q > C0 6B 85 BD 51 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x00000251BD856BC0, 992 bytes long.
Data: <Pk…½Q  û„½Q > 50 6B 85 BD 51 02 00 00 A0 FB 84 BD 51 02 00 00
{88} normal block at 0x00000251BD84F9C0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x00000251BD849B70, 16 bytes long.
Data: <ÐÛ„½Q > D0 DB 84 BD 51 02 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x00000251BD84DBD0, 40 bytes long.
Data: <p›„½Q Àù„½Q > 70 9B 84 BD 51 02 00 00 C0 F9 84 BD 51 02 00 00
{65} normal block at 0x00000251BD8498A0, 16 bytes long.
Data: < êê ö > 80 EA EA 8F F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000251BD8495D0, 16 bytes long.
Data: <@éê ö > 40 E9 EA 8F F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000251BD848E50, 16 bytes long.
Data: <øWç ö > F8 57 E7 8F F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000251BD849760, 16 bytes long.
Data: <ØWç ö > D8 57 E7 8F F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000251BD848D60, 16 bytes long.
Data: <P ç ö > 50 04 E7 8F F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000251BD849C60, 16 bytes long.
Data: <0 ç ö > 30 04 E7 8F F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000251BD849850, 16 bytes long.
Data: <à ç ö > E0 02 E7 8F F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000251BD849120, 16 bytes long.
Data: < ç ö > 10 04 E7 8F F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x00000251BD8492B0, 16 bytes long.
Data: <p ç ö > 70 04 E7 8F F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x00000251BD848DB0, 16 bytes long.
Data: < Àå ö > 18 C0 E5 8F F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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