Task 38614574
| Name | hif2a_2_A14_A05_r0_5-QUICO_ATM_OpenFF_NAGL_hif2a_2-0-6-RND2240_0 |
| Workunit | 31566936 |
| Created | 17 Apr 2026, 13:40:27 UTC |
| Sent | 17 Apr 2026, 13:42:47 UTC |
| Report deadline | 22 Apr 2026, 13:42:47 UTC |
| Received | 17 Apr 2026, 15:26:34 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 643627 |
| Run time | 1 hours 37 min 21 sec |
| CPU time | 1 hours 30 min 20 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 83,076.53 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 498.15 MB |
| Peak swap size | 12.81 GB |
| Peak disk usage | 3.91 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
08:43:38 (33516): wrapper (7.9.26016): starting
08:43:38 (33516): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A05_0.pdb
QB_A14_A05_0.xml
QB_A14_A05.inpcrd
QB_A14_A05_input.yaml
QB_A14_A05.pdb
QB_A14_A05.prmtop
QB_A14_A05_sys.xml
run.bat
run.sh
08:43:39 (33516): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:43:39 (33516): 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
10:20:14 (33516): C:/Windows/system32/cmd.exe exited; CPU time 5420.781250
10:20:14 (33516): 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: 99828389 bytes.
Dumping objects ->
{3835495} normal block at 0x00000298F2DD6530, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835484} normal block at 0x00000298F2DD6A70, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835473} normal block at 0x00000298F2DD64C0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835462} normal block at 0x00000298F2DD66F0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835451} normal block at 0x00000298F2DD6920, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835420} normal block at 0x00000298F4BFC2D0, 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) : {3835407} normal block at 0x00000298F2DCEBC0, 8 bytes long.
Data: < 'ó > 00 00 27 F3 98 02 00 00
{3833967} normal block at 0x00000298F2DCE850, 8 bytes long.
Data: <à^Ýò > E0 5E DD F2 98 02 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x00000298F2DC2460, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x00000298F2DC37A0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x00000298F2DD7A40, 16 bytes long.
Data: <h Ýò > 68 81 DD F2 98 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x00000298F2DD75E0, 16 bytes long.
Data: <@ Ýò > 40 81 DD F2 98 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000298F2DD1430, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x00000298F2DD7AE0, 16 bytes long.
Data: < Ýò > 18 81 DD F2 98 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000298F2DD6F00, 16 bytes long.
Data: <ð Ýò > F0 80 DD F2 98 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000298F2DD7180, 16 bytes long.
Data: <È Ýò > C8 80 DD F2 98 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000298F2DD6E60, 16 bytes long.
Data: <  Ýò > A0 80 DD F2 98 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000298F2DD6BC0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x00000298F2DD7950, 16 bytes long.
Data: <È=Üò > C8 3D DC F2 98 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000298F2DD1550, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x00000298F2DD7770, 16 bytes long.
Data: < =Üò > A0 3D DC F2 98 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000298F2DD78B0, 16 bytes long.
Data: <x=Üò > 78 3D DC F2 98 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000298F2DD73B0, 16 bytes long.
Data: <P=Üò > 50 3D DC F2 98 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000298F2DD79F0, 16 bytes long.
Data: <(=Üò > 28 3D DC F2 98 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000298F2DD6DC0, 16 bytes long.
Data: < =Üò > 00 3D DC F2 98 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000298F2DD70E0, 16 bytes long.
Data: <Ø<Üò > D8 3C DC F2 98 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000298F2DD18B0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x00000298F2DD79A0, 16 bytes long.
Data: <°<Üò > B0 3C DC F2 98 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000298F2DC3CB0, 320 bytes long.
Data: < yÝò ° Ýò > A0 79 DD F2 98 02 00 00 B0 18 DD F2 98 02 00 00
{279} normal block at 0x00000298F2DD6EB0, 16 bytes long.
Data: < Ýò > 80 80 DD F2 98 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000298F2DD7400, 16 bytes long.
Data: <X Ýò > 58 80 DD F2 98 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000298F2DD10D0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x00000298F2DD7590, 16 bytes long.
Data: <0 Ýò > 30 80 DD F2 98 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000298F2DD0E90, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x00000298F2DD7860, 16 bytes long.
Data: <x Ýò > 78 7F DD F2 98 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000298F2DD74A0, 16 bytes long.
Data: <P Ýò > 50 7F DD F2 98 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000298F2DD7810, 16 bytes long.
Data: <( Ýò > 28 7F DD F2 98 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000298F2DD6CD0, 16 bytes long.
Data: < Ýò > 00 7F DD F2 98 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000298F2DD7540, 16 bytes long.
Data: <Ø~Ýò > D8 7E DD F2 98 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000298F2DD7C20, 16 bytes long.
Data: <°~Ýò > B0 7E DD F2 98 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000298F2DD6D70, 16 bytes long.
Data: < iÝò > 90 69 DD F2 98 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000298F2DD6990, 40 bytes long.
Data: <pmÝò пô > 70 6D DD F2 98 02 00 00 D0 C2 BF F4 98 02 00 00
{265} normal block at 0x00000298F2DD7130, 16 bytes long.
Data: < ~Ýò > 90 7E DD F2 98 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000298F2DD6FA0, 16 bytes long.
Data: <h~Ýò > 68 7E DD F2 98 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000298F2DD1130, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x00000298F2DD6E10, 16 bytes long.
Data: <@~Ýò > 40 7E DD F2 98 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000298F2DD7E40, 992 bytes long.
Data: < nÝò 0 Ýò > 10 6E DD F2 98 02 00 00 30 11 DD F2 98 02 00 00
{97} normal block at 0x00000298F2DD09B0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x00000298F2DCED50, 16 bytes long.
Data: <à&Ýò > E0 26 DD F2 98 02 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x00000298F2DD26E0, 40 bytes long.
Data: <PíÜò ° Ýò > 50 ED DC F2 98 02 00 00 B0 09 DD F2 98 02 00 00
{74} normal block at 0x00000298F2DCF2F0, 16 bytes long.
Data: < ê àö > 80 EA 01 E0 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x00000298F2DCE9E0, 16 bytes long.
Data: <@é àö > 40 E9 01 E0 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x00000298F2DCF200, 16 bytes long.
Data: <øWþßö > F8 57 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000298F2DCEB70, 16 bytes long.
Data: <ØWþßö > D8 57 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000298F2DCEF80, 16 bytes long.
Data: <P þßö > 50 04 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000298F2DCE800, 16 bytes long.
Data: <0 þßö > 30 04 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000298F2DCECB0, 16 bytes long.
Data: <à þßö > E0 02 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000298F2DCE7B0, 16 bytes long.
Data: < þßö > 10 04 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000298F2DCE940, 16 bytes long.
Data: <p þßö > 70 04 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000298F2DCEDF0, 16 bytes long.
Data: < Àüßö > 18 C0 FC DF F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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