Task 38627927
| Name | MCL1_RE_A24_A25_r0_3-QUICO_ATM_GAFF2_NAGL_MCL1_RE-1-6-RND3147_0 |
| Workunit | 31577678 |
| Created | 24 Apr 2026, 14:22:35 UTC |
| Sent | 24 Apr 2026, 14:22:43 UTC |
| Report deadline | 29 Apr 2026, 14:22:43 UTC |
| Received | 24 Apr 2026, 16:51:35 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 640525 |
| Run time | 2 hours 17 min 33 sec |
| CPU time | 2 hours 17 min 33 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 29,684.17 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 489.72 MB |
| Peak swap size | 9.57 GB |
| Peak disk usage | 2.91 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
10:28:50 (28496): wrapper (7.9.26016): starting
10:28:50 (28496): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A25_0.pdb
QB_A24_A25_0.xml
QB_A24_A25.inpcrd
QB_A24_A25_input.yaml
QB_A24_A25.pdb
QB_A24_A25.prmtop
QB_A24_A25_sys.xml
run.bat
run.sh
10:28:51 (28496): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:28:51 (28496): 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\9\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\9\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
12:49:09 (28496): C:/Windows/system32/cmd.exe exited; CPU time 8253.343750
12:49:09 (28496): 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: 142919129 bytes.
Dumping objects ->
{3835195} normal block at 0x000001CADBE79F70, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835184} normal block at 0x000001CADBE79720, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835173} normal block at 0x000001CADBE796B0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835162} normal block at 0x000001CADBE50230, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835151} normal block at 0x000001CADBE50690, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835120} normal block at 0x000001CADDB35750, 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) : {3835107} normal block at 0x000001CADBE4D270, 8 bytes long.
Data: < áÛÊ > 00 00 E1 DB CA 01 00 00
{3833957} normal block at 0x000001CADBE4D4A0, 8 bytes long.
Data: <àH¹ÝÊ > E0 48 B9 DD CA 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001CADBE41A20, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001CADBE3F380, 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 0x000001CADBE564E0, 16 bytes long.
Data: <hiåÛÊ > 68 69 E5 DB CA 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001CADBE55B30, 16 bytes long.
Data: <@iåÛÊ > 40 69 E5 DB CA 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001CADBE51390, 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 0x000001CADBE55E50, 16 bytes long.
Data: < iåÛÊ > 18 69 E5 DB CA 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001CADBE55EF0, 16 bytes long.
Data: <ðhåÛÊ > F0 68 E5 DB CA 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001CADBE55A40, 16 bytes long.
Data: <ÈhåÛÊ > C8 68 E5 DB CA 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001CADBE559A0, 16 bytes long.
Data: < håÛÊ > A0 68 E5 DB CA 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001CADBE50620, 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 0x000001CADBE56080, 16 bytes long.
Data: <8 äÛÊ > 38 03 E4 DB CA 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001CADBE51510, 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 0x000001CADBE55950, 16 bytes long.
Data: < äÛÊ > 10 03 E4 DB CA 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001CADBE563F0, 16 bytes long.
Data: <è äÛÊ > E8 02 E4 DB CA 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001CADBE55810, 16 bytes long.
Data: <À äÛÊ > C0 02 E4 DB CA 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001CADBE55AE0, 16 bytes long.
Data: < äÛÊ > 98 02 E4 DB CA 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001CADBE558B0, 16 bytes long.
Data: <p äÛÊ > 70 02 E4 DB CA 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001CADBE56350, 16 bytes long.
Data: <H äÛÊ > 48 02 E4 DB CA 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001CADBE514B0, 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 0x000001CADBE56030, 16 bytes long.
Data: < äÛÊ > 20 02 E4 DB CA 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001CADBE40220, 320 bytes long.
Data: <0`åÛÊ ° åÛÊ > 30 60 E5 DB CA 01 00 00 B0 14 E5 DB CA 01 00 00
{274} normal block at 0x000001CADBE56300, 16 bytes long.
Data: < håÛÊ > 80 68 E5 DB CA 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001CADBE563A0, 16 bytes long.
Data: <XhåÛÊ > 58 68 E5 DB CA 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001CADBE51750, 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 0x000001CADBE562B0, 16 bytes long.
Data: <0håÛÊ > 30 68 E5 DB CA 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001CADBE512D0, 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 0x000001CADBE55770, 16 bytes long.
Data: <xgåÛÊ > 78 67 E5 DB CA 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001CADBE561C0, 16 bytes long.
Data: <PgåÛÊ > 50 67 E5 DB CA 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001CADBE56210, 16 bytes long.
Data: <(gåÛÊ > 28 67 E5 DB CA 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001CADBE557C0, 16 bytes long.
Data: < gåÛÊ > 00 67 E5 DB CA 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001CADBE55F40, 16 bytes long.
Data: <ØfåÛÊ > D8 66 E5 DB CA 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001CADBE55A90, 16 bytes long.
Data: <°fåÛÊ > B0 66 E5 DB CA 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001CADBE56440, 16 bytes long.
Data: <à åÛÊ > E0 07 E5 DB CA 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001CADBE507E0, 40 bytes long.
Data: <@dåÛÊ PW³ÝÊ > 40 64 E5 DB CA 01 00 00 50 57 B3 DD CA 01 00 00
{260} normal block at 0x000001CADBE55860, 16 bytes long.
Data: < fåÛÊ > 90 66 E5 DB CA 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001CADBE56490, 16 bytes long.
Data: <hfåÛÊ > 68 66 E5 DB CA 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001CADBE51630, 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 0x000001CADBE55FE0, 16 bytes long.
Data: <@fåÛÊ > 40 66 E5 DB CA 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001CADBE56640, 992 bytes long.
Data: <à_åÛÊ 0 åÛÊ > E0 5F E5 DB CA 01 00 00 30 16 E5 DB CA 01 00 00
{92} normal block at 0x000001CADBE517B0, 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 0x000001CADBE4DCC0, 16 bytes long.
Data: <  åÛÊ > A0 02 E5 DB CA 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001CADBE502A0, 40 bytes long.
Data: <ÀÜäÛÊ ° åÛÊ > C0 DC E4 DB CA 01 00 00 B0 17 E5 DB CA 01 00 00
{69} normal block at 0x000001CADBE4D7C0, 16 bytes long.
Data: < ê²Ëö > 80 EA B2 CB F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001CADBE4D810, 16 bytes long.
Data: <@é²Ëö > 40 E9 B2 CB F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001CADBE4D090, 16 bytes long.
Data: <øW¯Ëö > F8 57 AF CB F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001CADBE4D900, 16 bytes long.
Data: <ØW¯Ëö > D8 57 AF CB F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001CADBE4DDB0, 16 bytes long.
Data: <P ¯Ëö > 50 04 AF CB F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001CADBE4D9A0, 16 bytes long.
Data: <0 ¯Ëö > 30 04 AF CB F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001CADBE4DD60, 16 bytes long.
Data: <à ¯Ëö > E0 02 AF CB F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001CADBE4D8B0, 16 bytes long.
Data: < ¯Ëö > 10 04 AF CB F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001CADBE4D4F0, 16 bytes long.
Data: <p ¯Ëö > 70 04 AF CB F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001CADBE4D770, 16 bytes long.
Data: < À­Ëö > 18 C0 AD CB F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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