Task 38620053

Name HIF2A_2_A20_A33_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a_2-3-6-RND4697_0
Workunit 31571327
Created 19 Apr 2026, 4:37:07 UTC
Sent 19 Apr 2026, 4:37:11 UTC
Report deadline 24 Apr 2026, 4:37:11 UTC
Received 19 Apr 2026, 6:49:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 636922
Run time 2 hours 12 min 11 sec
CPU time 2 hours 13 min 46 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,984.33 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 461.20 MB
Peak swap size 12.50 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
00:37:53 (28480): wrapper (7.9.26016): starting
00:37:53 (28480): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A33_0.pdb
QB_A20_A33_0.xml
QB_A20_A33.inpcrd
QB_A20_A33_input.yaml
QB_A20_A33.pdb
QB_A20_A33.prmtop
QB_A20_A33_sys.xml
run.bat
run.sh
00:37:54 (28480): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:37:54 (28480): 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
02:49:01 (28480): C:/Windows/system32/cmd.exe exited; CPU time 8026.234375
02:49:01 (28480): 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: 139269025 bytes.
Dumping objects ->
{3835594} normal block at 0x0000015B61CE0F40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835583} normal block at 0x0000015B61CE1560, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835572} normal block at 0x0000015B61CE0840, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835561} normal block at 0x0000015B61CE14F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835550} normal block at 0x0000015B61CE1100, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835519} normal block at 0x0000015B61DE4240, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835508} normal block at 0x0000015B61DF7440, 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) : {3835505} normal block at 0x0000015B6009E540, 8 bytes long.
 Data: <  k`[   > 00 00 6B 60 5B 01 00 00 
{3834715} normal block at 0x0000015B61DF7020, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833969} normal block at 0x0000015B6009E950, 8 bytes long.
 Data: < 1 `[   > 00 31 0C 60 5B 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000015B6008DA40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000015B60088B80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x0000015B6009E450, 16 bytes long.
 Data: < &#246;	`[           > 98 F6 09 60 5B 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000015B6009ED60, 16 bytes long.
 Data: <p&#246;	`[           > 70 F6 09 60 5B 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000015B60098F30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x0000015B6009E400, 16 bytes long.
 Data: <H&#246;	`[           > 48 F6 09 60 5B 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000015B6009EC70, 16 bytes long.
 Data: < &#246;	`[           > 20 F6 09 60 5B 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000015B6009E770, 16 bytes long.
 Data: <&#248;&#245;	`[           > F8 F5 09 60 5B 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000015B6009EB80, 16 bytes long.
 Data: <&#208;&#245;	`[           > D0 F5 09 60 5B 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000015B6009A850, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x0000015B6009E3B0, 16 bytes long.
 Data: <&#248;&#167; `[           > F8 A7 08 60 5B 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000015B600999B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x0000015B6009E720, 16 bytes long.
 Data: <&#208;&#167; `[           > D0 A7 08 60 5B 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000015B6009F300, 16 bytes long.
 Data: <&#168;&#167; `[           > A8 A7 08 60 5B 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000015B6009F0D0, 16 bytes long.
 Data: < &#167; `[           > 80 A7 08 60 5B 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000015B6009E590, 16 bytes long.
 Data: <X&#167; `[           > 58 A7 08 60 5B 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000015B6009EA90, 16 bytes long.
 Data: <0&#167; `[           > 30 A7 08 60 5B 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000015B6009F170, 16 bytes long.
 Data: < &#167; `[           > 08 A7 08 60 5B 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000015B60099050, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x0000015B6009E900, 16 bytes long.
 Data: <&#224;&#166; `[           > E0 A6 08 60 5B 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000015B6008A6E0, 320 bytes long.
 Data: < &#233;	`[   P 	`[   > 00 E9 09 60 5B 01 00 00 50 90 09 60 5B 01 00 00 
{280} normal block at 0x0000015B6009F080, 16 bytes long.
 Data: <&#176;&#245;	`[           > B0 F5 09 60 5B 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000015B6009E7C0, 16 bytes long.
 Data: < &#245;	`[           > 88 F5 09 60 5B 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000015B60099950, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x0000015B6009F120, 16 bytes long.
 Data: <`&#245;	`[           > 60 F5 09 60 5B 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000015B60098FF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x0000015B6009EC20, 16 bytes long.
 Data: <&#168;&#244;	`[           > A8 F4 09 60 5B 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000015B6009F2B0, 16 bytes long.
 Data: < &#244;	`[           > 80 F4 09 60 5B 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000015B6009E630, 16 bytes long.
 Data: <X&#244;	`[           > 58 F4 09 60 5B 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000015B6009F260, 16 bytes long.
 Data: <0&#244;	`[           > 30 F4 09 60 5B 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000015B6009EAE0, 16 bytes long.
 Data: < &#244;	`[           > 08 F4 09 60 5B 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000015B6009ED10, 16 bytes long.
 Data: <&#224;&#243;	`[           > E0 F3 09 60 5B 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000015B6009E9F0, 16 bytes long.
 Data: <&#224;&#167;	`[           > E0 A7 09 60 5B 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000015B6009A7E0, 40 bytes long.
 Data: <&#240;&#233;	`[   @B&#222;a[   > F0 E9 09 60 5B 01 00 00 40 42 DE 61 5B 01 00 00 
{266} normal block at 0x0000015B6009E860, 16 bytes long.
 Data: <&#192;&#243;	`[           > C0 F3 09 60 5B 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000015B6009EB30, 16 bytes long.
 Data: < &#243;	`[           > 98 F3 09 60 5B 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000015B60099170, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x0000015B6009EA40, 16 bytes long.
 Data: <p&#243;	`[           > 70 F3 09 60 5B 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000015B6009F370, 992 bytes long.
 Data: <@&#234;	`[   p&#145;	`[   > 40 EA 09 60 5B 01 00 00 70 91 09 60 5B 01 00 00 
{98} normal block at 0x0000015B60099530, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x0000015B6008C240, 16 bytes long.
 Data: <&#240;&#170;	`[           > F0 AA 09 60 5B 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x0000015B6009AAF0, 40 bytes long.
 Data: <@&#194; `[   0&#149;	`[   > 40 C2 08 60 5B 01 00 00 30 95 09 60 5B 01 00 00 
{75} normal block at 0x0000015B6008B930, 16 bytes long.
 Data: < &#234;0 &#247;           > 80 EA 30 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000015B6008C790, 16 bytes long.
 Data: <@&#233;0 &#247;           > 40 E9 30 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000015B6008C740, 16 bytes long.
 Data: <&#248;W- &#247;           > F8 57 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000015B6008C6F0, 16 bytes long.
 Data: <&#216;W- &#247;           > D8 57 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000015B6008BCF0, 16 bytes long.
 Data: <P - &#247;           > 50 04 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000015B6008BCA0, 16 bytes long.
 Data: <0 - &#247;           > 30 04 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000015B6008B980, 16 bytes long.
 Data: <&#224; - &#247;           > E0 02 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000015B6008BB60, 16 bytes long.
 Data: <  - &#247;           > 10 04 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000015B6008BE80, 16 bytes long.
 Data: <p - &#247;           > 70 04 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000015B6008BBB0, 16 bytes long.
 Data: < &#192;+ &#247;           > 18 C0 2B 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra