Task 38614430
| Name | HIF2A_2_A11_A37_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a_2-0-6-RND2706_0 |
| Workunit | 31566794 |
| Created | 17 Apr 2026, 13:36:56 UTC |
| Sent | 17 Apr 2026, 13:37:03 UTC |
| Report deadline | 22 Apr 2026, 13:37:03 UTC |
| Received | 18 Apr 2026, 1:30:47 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 650421 |
| Run time | 3 hours 39 min 45 sec |
| CPU time | 3 hours 16 min 34 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 12,746.38 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 448.70 MB |
| Peak swap size | 4.96 GB |
| Peak disk usage | 2.87 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
06:51:36 (5944): wrapper (7.9.26016): starting
06:51:36 (5944): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A37_0.pdb
QB_A11_A37_0.xml
QB_A11_A37.inpcrd
QB_A11_A37_input.yaml
QB_A11_A37.pdb
QB_A11_A37.prmtop
QB_A11_A37_sys.xml
run.bat
run.sh
06:51:37 (5944): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:51:37 (5944): 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
10:30:24 (5944): C:/Windows/system32/cmd.exe exited; CPU time 11793.984375
10:30:24 (5944): 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: 265980187 bytes.
Dumping objects ->
{3835269} normal block at 0x0000028040404D90, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835258} normal block at 0x0000028040404C40, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835247} normal block at 0x0000028040404B60, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835236} normal block at 0x0000028040405030, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835225} normal block at 0x0000028040404FC0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835194} normal block at 0x00000280422D3380, 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) : {3835181} normal block at 0x00000280403FDCB0, 8 bytes long.
Data: < =@ > 00 00 3D 40 80 02 00 00
{3834033} normal block at 0x00000280403FD8F0, 8 bytes long.
Data: < >@ > C0 D5 3E 40 80 02 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x00000280403F14A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000280403F22C0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{290} normal block at 0x0000028040406050, 16 bytes long.
Data: < h@@ > 98 68 40 40 80 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000028040405D30, 16 bytes long.
Data: <ph@@ > 70 68 40 40 80 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000280404013E0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{287} normal block at 0x0000028040405CE0, 16 bytes long.
Data: <Hh@@ > 48 68 40 40 80 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000028040405650, 16 bytes long.
Data: < h@@ > 20 68 40 40 80 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000028040405A10, 16 bytes long.
Data: < g@@ > F8 67 40 40 80 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000280404056A0, 16 bytes long.
Data: < g@@ > D0 67 40 40 80 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000028040404E70, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x0000028040405790, 16 bytes long.
Data: <X >@ > 58 B3 3E 40 80 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000028040401320, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x00000280404063C0, 16 bytes long.
Data: <0 >@ > 30 B3 3E 40 80 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000028040406280, 16 bytes long.
Data: < >@ > 08 B3 3E 40 80 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000280404057E0, 16 bytes long.
Data: < >@ > E0 B2 3E 40 80 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000028040405BA0, 16 bytes long.
Data: < >@ > B8 B2 3E 40 80 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000028040405A60, 16 bytes long.
Data: < >@ > 90 B2 3E 40 80 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000028040405C90, 16 bytes long.
Data: <h >@ > 68 B2 3E 40 80 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000280404012C0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x0000028040405D80, 16 bytes long.
Data: <@ >@ > 40 B2 3E 40 80 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000280403EB240, 320 bytes long.
Data: < ]@@ @@ > 80 5D 40 40 80 02 00 00 C0 12 40 40 80 02 00 00
{270} normal block at 0x0000028040405970, 16 bytes long.
Data: < g@@ > B0 67 40 40 80 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000280404056F0, 16 bytes long.
Data: < g@@ > 88 67 40 40 80 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000028040400960, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x0000028040406500, 16 bytes long.
Data: <`g@@ > 60 67 40 40 80 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000028040400A80, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x0000028040406410, 16 bytes long.
Data: < f@@ > A8 66 40 40 80 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000028040405C40, 16 bytes long.
Data: < f@@ > 80 66 40 40 80 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000028040405B50, 16 bytes long.
Data: <Xf@@ > 58 66 40 40 80 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000028040406370, 16 bytes long.
Data: <0f@@ > 30 66 40 40 80 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000280404064B0, 16 bytes long.
Data: < f@@ > 08 66 40 40 80 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000028040405740, 16 bytes long.
Data: < e@@ > E0 65 40 40 80 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000028040405B00, 16 bytes long.
Data: < J@@ > 10 4A 40 40 80 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000028040404A10, 40 bytes long.
Data: < [@@ 3-B > 00 5B 40 40 80 02 00 00 80 33 2D 42 80 02 00 00
{256} normal block at 0x00000280404059C0, 16 bytes long.
Data: < e@@ > C0 65 40 40 80 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000028040405BF0, 16 bytes long.
Data: < e@@ > 98 65 40 40 80 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000028040400DE0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x0000028040405AB0, 16 bytes long.
Data: <pe@@ > 70 65 40 40 80 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x0000028040406570, 992 bytes long.
Data: < Z@@ @@ > B0 5A 40 40 80 02 00 00 E0 0D 40 40 80 02 00 00
{88} normal block at 0x00000280404010E0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x00000280403FDB70, 16 bytes long.
Data: <0 >@ > 30 C5 3E 40 80 02 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x00000280403EC530, 40 bytes long.
Data: <p ?@ @@ > 70 DB 3F 40 80 02 00 00 E0 10 40 40 80 02 00 00
{63} normal block at 0x00000280403FD1C0, 16 bytes long.
Data: < > 80 EA ED 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000280403FD800, 16 bytes long.
Data: <@ > 40 E9 ED 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000280403FD490, 16 bytes long.
Data: < W > F8 57 EA 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000280403FD4E0, 16 bytes long.
Data: < W > D8 57 EA 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000280403FDA30, 16 bytes long.
Data: <P > 50 04 EA 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000280403FD080, 16 bytes long.
Data: <0 > 30 04 EA 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x00000280403FCF90, 16 bytes long.
Data: < > E0 02 EA 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x00000280403FD350, 16 bytes long.
Data: < > 10 04 EA 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x00000280403FD120, 16 bytes long.
Data: <p > 70 04 EA 1A F6 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x00000280403FD7B0, 16 bytes long.
Data: < > 18 C0 E8 1A F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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