Task 38629782
| Name | MCL1_RE_A13_A27_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1_RE-5-6-RND9331_0 |
| Workunit | 31579195 |
| Created | 25 Apr 2026, 7:34:56 UTC |
| Sent | 25 Apr 2026, 7:34:56 UTC |
| Report deadline | 30 Apr 2026, 7:34:56 UTC |
| Received | 25 Apr 2026, 12:10:11 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 629717 |
| Run time | 1 hours 39 min 4 sec |
| CPU time | 1 hours 39 min 4 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 28,392.26 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 521.76 MB |
| Peak swap size | 12.70 GB |
| Peak disk usage | 2.91 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
05:32:22 (231140): wrapper (7.9.26016): starting
05:32:22 (231140): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A27_0.pdb
QB_A13_A27_0.xml
QB_A13_A27.inpcrd
QB_A13_A27_input.yaml
QB_A13_A27.pdb
QB_A13_A27.prmtop
QB_A13_A27_sys.xml
run.bat
run.sh
05:32:23 (231140): Library/usr/bin/tar.exe exited; CPU time 0.015625
05:32:23 (231140): 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.
tar: run.log: file changed as we read it
07:09:38 (231140): C:/Windows/system32/cmd.exe exited; CPU time 5944.937500
07:09:38 (231140): 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: 135111865 bytes.
Dumping objects ->
{3835311} normal block at 0x0000018A77594940, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835300} normal block at 0x0000018A77594D30, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835289} normal block at 0x0000018A77594CC0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835278} normal block at 0x0000018A77594C50, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835267} normal block at 0x0000018A77594470, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835236} normal block at 0x0000018A774ED540, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835225} normal block at 0x0000018A7754F180, 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) : {3835222} normal block at 0x0000018A757AE220, 8 bytes long.
Data: < vuŠ > 00 00 76 75 8A 01 00 00
{3834575} normal block at 0x0000018A7754F230, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833961} normal block at 0x0000018A757AD4B0, 8 bytes long.
Data: <0ÜyuŠ > 30 DC 79 75 8A 01 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000018A757A16D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000018A757A1C40, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x0000018A757B5A10, 16 bytes long.
Data: <xj{uŠ > 78 6A 7B 75 8A 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000018A757B5E20, 16 bytes long.
Data: <Pj{uŠ > 50 6A 7B 75 8A 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000018A757B0100, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x0000018A757B6230, 16 bytes long.
Data: <(j{uŠ > 28 6A 7B 75 8A 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000018A757B60A0, 16 bytes long.
Data: < j{uŠ > 00 6A 7B 75 8A 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000018A757B65F0, 16 bytes long.
Data: <Øi{uŠ > D8 69 7B 75 8A 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000018A757B6460, 16 bytes long.
Data: <°i{uŠ > B0 69 7B 75 8A 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000018A757B4010, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x0000018A757B5B00, 16 bytes long.
Data: <ØþyuŠ > D8 FE 79 75 8A 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000018A757B0220, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x0000018A757B61E0, 16 bytes long.
Data: <°þyuŠ > B0 FE 79 75 8A 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000018A757B59C0, 16 bytes long.
Data: < þyuŠ > 88 FE 79 75 8A 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000018A757B5970, 16 bytes long.
Data: <`þyuŠ > 60 FE 79 75 8A 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000018A757B58D0, 16 bytes long.
Data: <8þyuŠ > 38 FE 79 75 8A 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000018A757B6370, 16 bytes long.
Data: < þyuŠ > 10 FE 79 75 8A 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000018A757B5D80, 16 bytes long.
Data: <èýyuŠ > E8 FD 79 75 8A 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000018A757AF860, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x0000018A757B5AB0, 16 bytes long.
Data: <ÀýyuŠ > C0 FD 79 75 8A 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000018A7579FDC0, 320 bytes long.
Data: <°Z{uŠ `øzuŠ > B0 5A 7B 75 8A 01 00 00 60 F8 7A 75 8A 01 00 00
{276} normal block at 0x0000018A757B5C90, 16 bytes long.
Data: < i{uŠ > 90 69 7B 75 8A 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000018A757B5830, 16 bytes long.
Data: <hi{uŠ > 68 69 7B 75 8A 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000018A757AFE60, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x0000018A757B6690, 16 bytes long.
Data: <@i{uŠ > 40 69 7B 75 8A 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000018A757B0280, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x0000018A757B5DD0, 16 bytes long.
Data: < h{uŠ > 88 68 7B 75 8A 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000018A757B5CE0, 16 bytes long.
Data: <`h{uŠ > 60 68 7B 75 8A 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000018A757B6050, 16 bytes long.
Data: <8h{uŠ > 38 68 7B 75 8A 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000018A757B57E0, 16 bytes long.
Data: < h{uŠ > 10 68 7B 75 8A 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000018A757B6640, 16 bytes long.
Data: <èg{uŠ > E8 67 7B 75 8A 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000018A757B6280, 16 bytes long.
Data: <Àg{uŠ > C0 67 7B 75 8A 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000018A757B5A60, 16 bytes long.
Data: <`A{uŠ > 60 41 7B 75 8A 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000018A757B4160, 40 bytes long.
Data: <`Z{uŠ @ÕNwŠ > 60 5A 7B 75 8A 01 00 00 40 D5 4E 77 8A 01 00 00
{262} normal block at 0x0000018A757B6320, 16 bytes long.
Data: < g{uŠ > A0 67 7B 75 8A 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000018A757B5790, 16 bytes long.
Data: <xg{uŠ > 78 67 7B 75 8A 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000018A757AFDA0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x0000018A757B5880, 16 bytes long.
Data: <Pg{uŠ > 50 67 7B 75 8A 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000018A757B6750, 992 bytes long.
Data: < X{uŠ  ýzuŠ > 80 58 7B 75 8A 01 00 00 A0 FD 7A 75 8A 01 00 00
{94} normal block at 0x0000018A757B0160, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x0000018A757AE130, 16 bytes long.
Data: < <{uŠ > 20 3C 7B 75 8A 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x0000018A757B3C20, 40 bytes long.
Data: <0ázuŠ ` {uŠ > 30 E1 7A 75 8A 01 00 00 60 01 7B 75 8A 01 00 00
{71} normal block at 0x0000018A757AE400, 16 bytes long.
Data: < êVóö > 80 EA 56 F3 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000018A757AE1D0, 16 bytes long.
Data: <@éVóö > 40 E9 56 F3 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000018A757AD730, 16 bytes long.
Data: <øWSóö > F8 57 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000018A757AE3B0, 16 bytes long.
Data: <ØWSóö > D8 57 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000018A757ADFA0, 16 bytes long.
Data: <P Sóö > 50 04 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000018A757AE360, 16 bytes long.
Data: <0 Sóö > 30 04 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000018A757AE310, 16 bytes long.
Data: <à Sóö > E0 02 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000018A757ADF00, 16 bytes long.
Data: < Sóö > 10 04 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000018A757ADAA0, 16 bytes long.
Data: <p Sóö > 70 04 53 F3 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000018A757AE2C0, 16 bytes long.
Data: < ÀQóö > 18 C0 51 F3 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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