Task 38618798
| Name | MCL1_A01_A24_r0_4-QUICO_ATM_OpenFF_MCL1-4-6-RND9062_0 |
| Workunit | 31570240 |
| Created | 18 Apr 2026, 15:53:40 UTC |
| Sent | 18 Apr 2026, 15:53:48 UTC |
| Report deadline | 23 Apr 2026, 15:53:48 UTC |
| Received | 19 Apr 2026, 3:26:31 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 640529 |
| Run time | 2 hours 51 min 55 sec |
| CPU time | 2 hours 51 min 55 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 12,960.92 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 466.50 MB |
| Peak swap size | 5.00 GB |
| Peak disk usage | 2.91 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
17:35:24 (6872): wrapper (7.9.26016): starting
17:35:24 (6872): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A24_0.pdb
QB_A01_A24_0.xml
QB_A01_A24.inpcrd
QB_A01_A24_input.yaml
QB_A01_A24.pdb
QB_A01_A24.prmtop
QB_A01_A24_sys.xml
run.bat
run.sh
17:35:25 (6872): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:35:25 (6872): 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 'D:\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 'D:\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.
tar: run.log: file changed as we read it
20:25:59 (6872): C:/Windows/system32/cmd.exe exited; CPU time 10315.312500
20:25:59 (6872): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 122173253 bytes.
Dumping objects ->
{3835201} normal block at 0x000001D9CD9395E0, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835190} normal block at 0x000001D9CF5DA6A0, 32 bytes long.
Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835179} normal block at 0x000001D9CF5DA640, 32 bytes long.
Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{3835168} normal block at 0x000001D9CF5DA4C0, 32 bytes long.
Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835157} normal block at 0x000001D9CF5DA340, 32 bytes long.
Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C
{3835126} normal block at 0x000001D9CD939B20, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
..\api\boinc_api.cpp(309) : {3835113} normal block at 0x000001D9CD92D4B0, 8 bytes long.
Data: < ÍÙ > 00 00 8F CD D9 01 00 00
{3833959} normal block at 0x000001D9CD92DAA0, 8 bytes long.
Data: <Ð ’ÍÙ > D0 20 92 CD D9 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001D9CD924D60, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001D9CD926010, 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 0x000001D9CD93A5F0, 16 bytes long.
Data: < ²“ÍÙ > 98 B2 93 CD D9 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001D9CD93A5A0, 16 bytes long.
Data: <p²“ÍÙ > 70 B2 93 CD D9 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001D9CD933330, 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 0x000001D9CD93A190, 16 bytes long.
Data: <H²“ÍÙ > 48 B2 93 CD D9 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001D9CD93A0F0, 16 bytes long.
Data: < ²“ÍÙ > 20 B2 93 CD D9 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001D9CD93A550, 16 bytes long.
Data: <ø±“ÍÙ > F8 B1 93 CD D9 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001D9CD93A960, 16 bytes long.
Data: <б“ÍÙ > D0 B1 93 CD D9 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001D9CD939880, 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 0x000001D9CD93A500, 16 bytes long.
Data: <8 ’ÍÙ > 38 17 92 CD D9 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001D9CD9336F0, 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 0x000001D9CD93AF00, 16 bytes long.
Data: < ’ÍÙ > 10 17 92 CD D9 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001D9CD93A8C0, 16 bytes long.
Data: <è ’ÍÙ > E8 16 92 CD D9 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001D9CD93A3C0, 16 bytes long.
Data: <À ’ÍÙ > C0 16 92 CD D9 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001D9CD93AE60, 16 bytes long.
Data: < ’ÍÙ > 98 16 92 CD D9 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001D9CD93A6E0, 16 bytes long.
Data: <p ’ÍÙ > 70 16 92 CD D9 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001D9CD93A0A0, 16 bytes long.
Data: <H ’ÍÙ > 48 16 92 CD D9 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001D9CD933030, 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 0x000001D9CD93A2D0, 16 bytes long.
Data: < ’ÍÙ > 20 16 92 CD D9 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001D9CD921620, 320 bytes long.
Data: <Т“ÍÙ 00“ÍÙ > D0 A2 93 CD D9 01 00 00 30 30 93 CD D9 01 00 00
{275} normal block at 0x000001D9CD93A870, 16 bytes long.
Data: <°±“ÍÙ > B0 B1 93 CD D9 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001D9CD93ADC0, 16 bytes long.
Data: < ±“ÍÙ > 88 B1 93 CD D9 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001D9CD9333F0, 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 0x000001D9CD93A000, 16 bytes long.
Data: <`±“ÍÙ > 60 B1 93 CD D9 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001D9CD933990, 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 0x000001D9CD93ABE0, 16 bytes long.
Data: <¨°“ÍÙ > A8 B0 93 CD D9 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001D9CD93A050, 16 bytes long.
Data: < °“ÍÙ > 80 B0 93 CD D9 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001D9CD939FB0, 16 bytes long.
Data: <X°“ÍÙ > 58 B0 93 CD D9 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001D9CD93AC30, 16 bytes long.
Data: <0°“ÍÙ > 30 B0 93 CD D9 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001D9CD93A460, 16 bytes long.
Data: < °“ÍÙ > 08 B0 93 CD D9 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001D9CD93A820, 16 bytes long.
Data: <௓ÍÙ > E0 AF 93 CD D9 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001D9CD93A4B0, 16 bytes long.
Data: <0—“ÍÙ > 30 97 93 CD D9 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001D9CD939730, 40 bytes long.
Data: <°¤“ÍÙ ›“ÍÙ > B0 A4 93 CD D9 01 00 00 20 9B 93 CD D9 01 00 00
{261} normal block at 0x000001D9CD93A370, 16 bytes long.
Data: <À¯“ÍÙ > C0 AF 93 CD D9 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001D9CD93A910, 16 bytes long.
Data: < ¯“ÍÙ > 98 AF 93 CD D9 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001D9CD933AB0, 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 0x000001D9CD93AB90, 16 bytes long.
Data: <p¯“ÍÙ > 70 AF 93 CD D9 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001D9CD93AF70, 992 bytes long.
Data: < «“ÍÙ °:“ÍÙ > 90 AB 93 CD D9 01 00 00 B0 3A 93 CD D9 01 00 00
{93} normal block at 0x000001D9CD9332D0, 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 0x000001D9CD92DA50, 16 bytes long.
Data: <P.’ÍÙ > 50 2E 92 CD D9 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001D9CD922E50, 40 bytes long.
Data: <PÚ’ÍÙ Ð2“ÍÙ > 50 DA 92 CD D9 01 00 00 D0 32 93 CD D9 01 00 00
{70} normal block at 0x000001D9CD92D730, 16 bytes long.
Data: < êÕ©÷ > 80 EA D5 A9 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001D9CD92D690, 16 bytes long.
Data: <@éÕ©÷ > 40 E9 D5 A9 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001D9CD92D910, 16 bytes long.
Data: <øWÒ©÷ > F8 57 D2 A9 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001D9CD92DF00, 16 bytes long.
Data: <ØWÒ©÷ > D8 57 D2 A9 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001D9CD92D140, 16 bytes long.
Data: <P Ò©÷ > 50 04 D2 A9 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001D9CD92D820, 16 bytes long.
Data: <0 Ò©÷ > 30 04 D2 A9 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001D9CD92DF50, 16 bytes long.
Data: <à Ò©÷ > E0 02 D2 A9 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001D9CD92D8C0, 16 bytes long.
Data: < Ò©÷ > 10 04 D2 A9 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001D9CD92D0A0, 16 bytes long.
Data: <p Ò©÷ > 70 04 D2 A9 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001D9CD92D5A0, 16 bytes long.
Data: < ÀЩ÷ > 18 C0 D0 A9 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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